Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_toluene.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-3585.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= 3587. 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 1-Jan-2024 ****************************************** %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=toluene) ---------------------------------------------------------------------- 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=13,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00624 SCF Done: E(RwB97XD) = -1794.98763595 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10124 -24.85734 -24.84214 -19.27804 -14.54305 Alpha occ. eigenvalues -- -14.48059 -14.47576 -14.46123 -14.44282 -10.40049 Alpha occ. eigenvalues -- -10.39516 -10.39346 -10.39076 -10.36530 -10.36345 Alpha occ. eigenvalues -- -10.35625 -10.35341 -10.35256 -10.34994 -10.34315 Alpha occ. eigenvalues -- -10.34225 -10.33826 -10.33580 -10.33444 -10.33323 Alpha occ. eigenvalues -- -10.32830 -10.32790 -10.32466 -10.32443 -10.31944 Alpha occ. eigenvalues -- -10.30134 -8.12094 -6.07002 -6.06631 -6.06325 Alpha occ. eigenvalues -- -1.34266 -1.33283 -1.18659 -1.14747 -1.09671 Alpha occ. eigenvalues -- -1.01657 -1.00858 -0.98852 -0.98724 -0.94815 Alpha occ. eigenvalues -- -0.93348 -0.92359 -0.90704 -0.88390 -0.87354 Alpha occ. eigenvalues -- -0.86226 -0.84408 -0.83794 -0.77698 -0.76323 Alpha occ. eigenvalues -- -0.74863 -0.73454 -0.72953 -0.71943 -0.70493 Alpha occ. eigenvalues -- -0.69309 -0.68937 -0.66072 -0.65930 -0.64188 Alpha occ. eigenvalues -- -0.63330 -0.63194 -0.61929 -0.61116 -0.59657 Alpha occ. eigenvalues -- -0.58581 -0.57746 -0.57357 -0.56543 -0.55946 Alpha occ. eigenvalues -- -0.55423 -0.55406 -0.54226 -0.53626 -0.53511 Alpha occ. eigenvalues -- -0.52906 -0.52663 -0.52226 -0.51708 -0.51531 Alpha occ. eigenvalues -- -0.50342 -0.50031 -0.49643 -0.48882 -0.47508 Alpha occ. eigenvalues -- -0.47325 -0.46875 -0.46626 -0.45957 -0.45521 Alpha occ. eigenvalues -- -0.44973 -0.44941 -0.44184 -0.43401 -0.42932 Alpha occ. eigenvalues -- -0.42068 -0.41520 -0.38844 -0.38715 -0.37278 Alpha occ. eigenvalues -- -0.37022 -0.36856 -0.36294 -0.35425 -0.34700 Alpha occ. eigenvalues -- -0.33887 -0.32365 -0.31190 Alpha virt. eigenvalues -- -0.00504 0.02833 0.04160 0.04743 0.06213 Alpha virt. eigenvalues -- 0.07447 0.08311 0.10300 0.10831 0.13276 Alpha virt. eigenvalues -- 0.14774 0.15732 0.16952 0.17445 0.17740 Alpha virt. eigenvalues -- 0.18826 0.19710 0.20351 0.20598 0.21253 Alpha virt. eigenvalues -- 0.22121 0.22363 0.22870 0.23253 0.24071 Alpha virt. eigenvalues -- 0.24287 0.24522 0.25039 0.25377 0.25541 Alpha virt. eigenvalues -- 0.25758 0.26561 0.26912 0.27686 0.28584 Alpha virt. eigenvalues -- 0.29635 0.30059 0.30318 0.31036 0.31853 Alpha virt. eigenvalues -- 0.32497 0.33095 0.33713 0.34172 0.35452 Alpha virt. eigenvalues -- 0.35947 0.37068 0.37543 0.38361 0.39292 Alpha virt. eigenvalues -- 0.39907 0.40506 0.41329 0.42175 0.43624 Alpha virt. eigenvalues -- 0.44088 0.45916 0.46371 0.47429 0.47944 Alpha virt. eigenvalues -- 0.50911 0.51149 0.51853 0.54251 0.55054 Alpha virt. eigenvalues -- 0.56367 0.56892 0.57401 0.58029 0.58769 Alpha virt. eigenvalues -- 0.59393 0.60266 0.60614 0.60754 0.61568 Alpha virt. eigenvalues -- 0.61605 0.62424 0.62576 0.63395 0.63860 Alpha virt. eigenvalues -- 0.64200 0.64807 0.65276 0.65594 0.65916 Alpha virt. eigenvalues -- 0.66021 0.66472 0.66686 0.67443 0.67657 Alpha virt. eigenvalues -- 0.67678 0.68293 0.68764 0.69572 0.70041 Alpha virt. eigenvalues -- 0.71246 0.71336 0.72760 0.72984 0.73433 Alpha virt. eigenvalues -- 0.73967 0.74128 0.74723 0.75760 0.76397 Alpha virt. eigenvalues -- 0.77662 0.78229 0.78515 0.79587 0.80439 Alpha virt. eigenvalues -- 0.80780 0.81311 0.81969 0.82824 0.84395 Alpha virt. eigenvalues -- 0.84598 0.85359 0.86110 0.86168 0.86674 Alpha virt. eigenvalues -- 0.87075 0.87317 0.87946 0.88529 0.89384 Alpha virt. eigenvalues -- 0.89732 0.89995 0.90384 0.90722 0.91682 Alpha virt. eigenvalues -- 0.91838 0.92213 0.92663 0.92960 0.93868 Alpha virt. eigenvalues -- 0.94563 0.95051 0.95823 0.96091 0.96248 Alpha virt. eigenvalues -- 0.96753 0.97295 0.97919 0.98728 0.99615 Alpha virt. eigenvalues -- 1.00087 1.00162 1.01425 1.01942 1.02130 Alpha virt. eigenvalues -- 1.03420 1.03954 1.04200 1.05679 1.06645 Alpha virt. eigenvalues -- 1.07535 1.08463 1.09320 1.09690 1.09969 Alpha virt. eigenvalues -- 1.11829 1.13295 1.14536 1.15955 1.17682 Alpha virt. eigenvalues -- 1.18256 1.18516 1.19028 1.19740 1.21077 Alpha virt. eigenvalues -- 1.21423 1.23143 1.24239 1.25235 1.25753 Alpha virt. eigenvalues -- 1.26556 1.27633 1.28248 1.28611 1.29920 Alpha virt. eigenvalues -- 1.30585 1.31364 1.32522 1.34344 1.34870 Alpha virt. eigenvalues -- 1.35926 1.36975 1.37388 1.38608 1.39091 Alpha virt. eigenvalues -- 1.41137 1.41297 1.42412 1.43364 1.43946 Alpha virt. eigenvalues -- 1.44301 1.44879 1.45344 1.45670 1.45788 Alpha virt. eigenvalues -- 1.46293 1.47183 1.48447 1.48914 1.50538 Alpha virt. eigenvalues -- 1.51209 1.51381 1.52153 1.53533 1.54759 Alpha virt. eigenvalues -- 1.55015 1.56450 1.57447 1.58317 1.58659 Alpha virt. eigenvalues -- 1.59277 1.60342 1.60385 1.62012 1.62613 Alpha virt. eigenvalues -- 1.63674 1.64913 1.67728 1.68260 1.70552 Alpha virt. eigenvalues -- 1.71508 1.74116 1.75303 1.76058 1.77401 Alpha virt. eigenvalues -- 1.78010 1.81682 1.83246 1.83535 1.84068 Alpha virt. eigenvalues -- 1.84749 1.85395 1.86152 1.87142 1.88028 Alpha virt. eigenvalues -- 1.88102 1.88616 1.89928 1.90379 1.91116 Alpha virt. eigenvalues -- 1.91473 1.92438 1.93240 1.94179 1.94933 Alpha virt. eigenvalues -- 1.95159 1.96431 1.96998 1.97981 1.98881 Alpha virt. eigenvalues -- 1.99743 2.00210 2.01073 2.01673 2.01777 Alpha virt. eigenvalues -- 2.02428 2.02486 2.03278 2.03847 2.04425 Alpha virt. eigenvalues -- 2.04762 2.05194 2.05659 2.06337 2.06962 Alpha virt. eigenvalues -- 2.08537 2.09355 2.10067 2.11462 2.13089 Alpha virt. eigenvalues -- 2.13508 2.14451 2.14847 2.15468 2.16202 Alpha virt. eigenvalues -- 2.17460 2.18139 2.18330 2.19317 2.19361 Alpha virt. eigenvalues -- 2.20134 2.21709 2.22869 2.23539 2.24575 Alpha virt. eigenvalues -- 2.25057 2.26366 2.29011 2.30680 2.30821 Alpha virt. eigenvalues -- 2.31222 2.32192 2.33328 2.34757 2.35036 Alpha virt. eigenvalues -- 2.35737 2.36414 2.36831 2.37603 2.38461 Alpha virt. eigenvalues -- 2.38913 2.40445 2.40628 2.41102 2.41663 Alpha virt. eigenvalues -- 2.43358 2.43528 2.44206 2.44875 2.45375 Alpha virt. eigenvalues -- 2.47467 2.47822 2.48471 2.48863 2.49578 Alpha virt. eigenvalues -- 2.49843 2.51617 2.52643 2.52793 2.53955 Alpha virt. eigenvalues -- 2.55632 2.56764 2.57221 2.57732 2.58285 Alpha virt. eigenvalues -- 2.59027 2.59835 2.60518 2.61106 2.62155 Alpha virt. eigenvalues -- 2.64040 2.65019 2.65835 2.66029 2.66920 Alpha virt. eigenvalues -- 2.67334 2.68047 2.70149 2.71007 2.71671 Alpha virt. eigenvalues -- 2.72200 2.72751 2.73562 2.73933 2.74075 Alpha virt. eigenvalues -- 2.75030 2.77294 2.77515 2.78672 2.78738 Alpha virt. eigenvalues -- 2.80288 2.81488 2.83063 2.83882 2.83997 Alpha virt. eigenvalues -- 2.85870 2.85973 2.88302 2.89774 2.90811 Alpha virt. eigenvalues -- 2.91905 2.91978 2.93281 2.94398 2.96463 Alpha virt. eigenvalues -- 2.97879 2.99572 3.00087 3.01491 3.03102 Alpha virt. eigenvalues -- 3.04706 3.05572 3.10676 3.12231 3.13706 Alpha virt. eigenvalues -- 3.14548 3.15333 3.16953 3.17734 3.21556 Alpha virt. eigenvalues -- 3.22882 3.25627 3.26648 3.27539 3.30036 Alpha virt. eigenvalues -- 3.31641 3.33481 3.34910 3.37897 3.41795 Alpha virt. eigenvalues -- 3.44451 3.45166 3.46878 3.47945 3.54122 Alpha virt. eigenvalues -- 3.55346 3.56694 3.57503 3.58012 3.59884 Alpha virt. eigenvalues -- 3.60974 3.65993 3.67298 3.86470 3.87926 Alpha virt. eigenvalues -- 3.92387 4.03414 4.12658 4.14449 4.14891 Alpha virt. eigenvalues -- 4.18288 4.19989 4.21377 4.23638 4.24176 Alpha virt. eigenvalues -- 4.27256 4.30933 4.34081 4.35178 4.39191 Alpha virt. eigenvalues -- 4.42835 4.46900 4.48982 4.50891 4.52468 Alpha virt. eigenvalues -- 4.54397 4.56127 4.61323 4.72163 4.72914 Alpha virt. eigenvalues -- 4.76950 4.83907 4.95048 4.99508 5.40547 Alpha virt. eigenvalues -- 5.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.304891 -0.000070 0.000000 -0.000347 -0.000012 -0.000003 2 F -0.000070 9.105958 0.000000 0.000018 -0.000049 -0.000001 3 F 0.000000 0.000000 9.089927 0.000000 0.000000 0.000000 4 O -0.000347 0.000018 0.000000 8.223099 -0.002433 0.002753 5 N -0.000012 -0.000049 0.000000 -0.002433 6.715912 0.292029 6 N -0.000003 -0.000001 0.000000 0.002753 0.292029 6.766296 7 N 0.000000 0.000000 0.000000 -0.000071 -0.077864 -0.067412 8 N -0.082456 0.000000 0.000000 -0.015003 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 0.000342 -0.120288 0.482806 11 C 0.000000 0.000033 -0.000001 0.000880 0.380993 -0.105358 12 C 0.001362 -0.006329 0.000000 -0.057615 0.247309 -0.051182 13 C 0.001225 0.002505 -0.000031 0.234899 -0.054067 -0.002392 14 C -0.054512 -0.007789 0.000000 -0.048016 0.003877 -0.000002 15 C 0.000421 -0.000111 0.000000 -0.005177 -0.000090 0.000000 16 C 0.320995 0.000284 0.000000 -0.009410 0.000053 -0.000044 17 C 0.311419 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078704 0.000000 0.000000 0.000458 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003323 0.000000 0.000000 0.000079 0.000000 -0.000003 21 C 0.000200 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000015 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000060 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000192 -0.061236 0.003468 -0.052423 -0.003897 0.000055 27 C 0.000003 0.002713 -0.037022 -0.007071 0.000680 0.000028 28 C 0.000000 -0.000073 0.286794 0.000821 -0.000017 0.000001 29 C 0.000000 0.002870 -0.042366 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042626 0.003212 -0.000059 0.000003 0.000001 31 C -0.000025 0.280148 0.000111 0.002837 -0.001086 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.005053 -0.046817 33 H 0.000000 -0.000121 -0.000001 0.000033 -0.044026 0.002817 34 H 0.000816 0.000001 0.000000 0.290987 -0.000696 0.002779 35 H -0.001970 0.016297 0.000000 0.003303 0.000002 -0.000002 36 H -0.027387 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000036 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000038 0.000000 0.000000 0.000099 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000844 0.015008 -0.000051 0.000011 42 H 0.000000 -0.000017 -0.000986 0.000000 0.000000 0.000000 43 H 0.000000 -0.000077 -0.000016 0.000000 0.000000 0.000000 44 H 0.000129 0.013768 0.000000 0.003173 -0.032884 0.002725 45 H -0.000910 0.000122 0.000000 -0.002225 -0.033111 0.005501 46 H 0.000130 -0.000005 0.000000 0.011609 -0.000002 0.000000 47 H 0.002436 -0.000002 0.000000 0.000172 0.000001 0.000000 48 H -0.000218 0.000057 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082456 0.000000 0.000000 0.000000 0.001362 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006329 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000071 -0.015003 0.000000 0.000342 0.000880 -0.057615 5 N -0.077864 0.000005 0.000000 -0.120288 0.380993 0.247309 6 N -0.067412 -0.000042 0.000000 0.482806 -0.105358 -0.051182 7 N 6.725811 0.000000 0.000000 0.460754 0.520180 0.005629 8 N 0.000000 6.921737 0.000000 0.000000 -0.000003 -0.005879 9 N 0.000000 0.000000 6.677402 0.000000 0.000000 0.000000 10 C 0.460754 0.000000 0.000000 4.695929 -0.123724 0.008229 11 C 0.520180 -0.000003 0.000000 -0.123724 4.695540 -0.036298 12 C 0.005629 -0.005879 0.000000 0.008229 -0.036298 5.042636 13 C 0.000059 -0.002289 0.000000 0.000253 -0.004454 0.340376 14 C 0.000000 -0.060333 0.000000 0.000005 0.000138 -0.068591 15 C 0.000000 -0.004199 0.000000 0.000000 0.000000 0.004810 16 C 0.000000 0.424972 0.000000 0.000001 -0.000009 -0.007172 17 C 0.000000 -0.103164 0.000000 0.000000 0.000000 -0.000086 18 C 0.000000 0.433219 0.000000 0.000000 0.000000 -0.000011 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.534075 -0.019919 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019919 0.520700 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.539448 -0.025772 -0.024387 47 H 0.000000 -0.000001 -0.000002 -0.025772 0.557114 -0.025736 48 H -0.000001 -0.000005 -0.000002 -0.024387 -0.025736 0.548457 Mulliken charges: 1 1 S 0.299381 2 F -0.306256 3 F -0.302246 4 O -0.590608 5 N -0.275359 6 N -0.284525 7 N -0.499113 8 N -0.511668 9 N -0.491405 10 C 0.184703 11 C 0.266724 12 C -0.103294 13 C 0.268723 14 C -0.155100 15 C -0.354389 16 C 0.071454 17 C -0.386630 18 C 0.262592 19 C 0.260436 20 C 0.075056 21 C -0.154283 22 C -0.118030 23 C 0.053172 24 C -0.114877 25 C -0.142397 26 C -0.039090 27 C -0.186015 28 C 0.366200 29 C -0.186481 30 C -0.180205 31 C 0.321061 32 H 0.156849 33 H 0.172277 34 H 0.349782 35 H 0.151075 36 H 0.194639 37 H 0.146860 38 H 0.168685 39 H 0.169973 40 H 0.161207 41 H 0.181664 42 H 0.166405 43 H 0.167201 44 H 0.165506 45 H 0.170538 46 H 0.150083 47 H 0.137532 48 H 0.142192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.299381 2 F -0.306256 3 F -0.302246 4 O -0.240826 5 N -0.275359 6 N -0.284525 7 N -0.499113 8 N -0.511668 9 N -0.491405 10 C 0.341551 11 C 0.439001 12 C 0.232750 13 C 0.268723 14 C -0.004025 15 C 0.075418 16 C 0.071454 17 C -0.191991 18 C 0.262592 19 C 0.260436 20 C 0.075056 21 C -0.007423 22 C 0.050655 23 C 0.053172 24 C 0.055096 25 C 0.018810 26 C -0.039090 27 C -0.004351 28 C 0.366200 29 C -0.020077 30 C -0.013004 31 C 0.321061 Electronic spatial extent (au): = 99838.3791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5908 Y= 0.5126 Z= -2.7871 Tot= 10.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.7573 YY= -192.8856 ZZ= -224.1474 XY= -78.8693 XZ= -73.6023 YZ= -7.2419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1728 YY= 12.0445 ZZ= -19.2173 XY= -78.8693 XZ= -73.6023 YZ= -7.2419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.6842 YYY= -4993.7300 ZZZ= -3762.7252 XYY= -831.7636 XXY= -1654.8857 XXZ= -1183.3468 XZZ= -846.7659 YZZ= -1538.3783 YYZ= -1189.6610 XYZ= -455.6635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4067.8867 YYYY= -91263.1659 ZZZZ= -56817.2817 XXXY= -2048.5046 XXXZ= -2626.0068 YYYX= -9908.7625 YYYZ= -26656.6852 ZZZX= -10841.9563 ZZZY= -23494.9935 XXYY= -15882.5614 XXZZ= -10547.6383 YYZZ= -21443.0153 XXYZ= -8306.3225 YYXZ= -4096.0642 ZZXY= -4558.7646 N-N= 3.126861150996D+03 E-N=-1.045433627478D+04 KE= 1.781681308081D+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 0.000505107 -0.000297002 0.000276695 2 9 0.000661784 -0.000193946 -0.000302160 3 9 0.001685896 -0.000456671 -0.000896459 4 8 0.001827890 0.000136017 0.000445966 5 7 0.000745151 0.001154237 -0.001286610 6 7 0.000423114 0.000835748 -0.000766037 7 7 0.001546170 0.000049949 0.000704154 8 7 0.001088122 0.000121772 -0.000382890 9 7 0.000510485 -0.000256747 0.000427920 10 6 0.001681702 0.000071102 0.001031309 11 6 -0.003124640 -0.001567583 -0.000046140 12 6 -0.001639890 -0.000554980 -0.000077599 13 6 -0.001211748 0.000322326 -0.000510535 14 6 -0.000033210 0.000263564 0.000059490 15 6 0.000118490 0.000111776 -0.000089712 16 6 -0.000913654 0.000250534 0.000137195 17 6 -0.000058656 -0.000069350 0.000034025 18 6 -0.000345499 0.000191335 -0.000092476 19 6 -0.000759691 0.000412292 -0.000715000 20 6 -0.000114106 -0.000031320 -0.000092465 21 6 -0.000504234 0.000366884 0.000484005 22 6 -0.000028348 -0.000054703 0.000937875 23 6 -0.000296057 0.000160465 -0.000238476 24 6 0.001006141 -0.000405110 -0.000375001 25 6 0.000220382 -0.000026870 -0.000259694 26 6 -0.000118616 0.000138152 0.000280325 27 6 0.000358773 0.000104110 -0.000203245 28 6 -0.002052887 0.000502835 0.001212648 29 6 0.000292219 -0.000047789 -0.000247098 30 6 -0.000139633 0.000034924 0.000011040 31 6 -0.000429779 0.000139396 0.000161938 32 1 0.000208678 0.000012543 0.000123014 33 1 -0.000127638 -0.000019318 0.000238883 34 1 -0.000876181 -0.000901852 0.000359365 35 1 0.000206404 -0.000215802 0.000102679 36 1 -0.000211974 0.000121976 0.000020332 37 1 0.000144011 -0.000223684 0.000110298 38 1 -0.000305873 0.000129609 -0.000091996 39 1 -0.000103132 0.000028401 -0.000268229 40 1 0.000226067 -0.000176110 0.000063463 41 1 -0.000012101 -0.000126540 -0.000272967 42 1 -0.000217607 0.000087770 -0.000024115 43 1 0.000144739 -0.000001796 -0.000130558 44 1 0.000337721 -0.000159345 0.000325048 45 1 -0.000284309 0.000101105 -0.000195294 46 1 -0.000026463 -0.000237015 0.000034473 47 1 0.000122447 0.000200373 0.000022859 48 1 -0.000125568 -0.000025661 -0.000040247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003124640 RMS 0.000614590 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 0.002655579 RMS 0.000393273 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00299 0.00420 0.00687 Eigenvalues --- 0.01101 0.01121 0.01243 0.01447 0.01607 Eigenvalues --- 0.01607 0.01690 0.01701 0.01711 0.01796 Eigenvalues --- 0.02024 0.02105 0.02108 0.02157 0.02163 Eigenvalues --- 0.02181 0.02192 0.02192 0.02206 0.02217 Eigenvalues --- 0.02220 0.02221 0.02231 0.02244 0.02251 Eigenvalues --- 0.02261 0.02262 0.02273 0.02278 0.02375 Eigenvalues --- 0.02459 0.02521 0.02554 0.04005 0.04290 Eigenvalues --- 0.04668 0.04993 0.05389 0.05576 0.05637 Eigenvalues --- 0.05799 0.05925 0.07321 0.09478 0.12797 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16294 Eigenvalues --- 0.16635 0.17302 0.17830 0.22000 0.22012 Eigenvalues --- 0.22381 0.22970 0.23132 0.23499 0.23683 Eigenvalues --- 0.23963 0.24000 0.24599 0.24917 0.24979 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26448 0.27321 0.28940 Eigenvalues --- 0.29783 0.31122 0.31755 0.32951 0.34476 Eigenvalues --- 0.34490 0.34542 0.34626 0.34652 0.34715 Eigenvalues --- 0.35191 0.35407 0.35503 0.35505 0.35556 Eigenvalues --- 0.35568 0.35611 0.35795 0.35897 0.35958 Eigenvalues --- 0.36045 0.39159 0.40084 0.41988 0.42571 Eigenvalues --- 0.42993 0.43294 0.45602 0.45830 0.45838 Eigenvalues --- 0.46809 0.46874 0.46939 0.47120 0.47504 Eigenvalues --- 0.47919 0.48061 0.48246 0.49598 0.51788 Eigenvalues --- 0.53203 0.53599 0.54052 0.57261 0.58630 Eigenvalues --- 0.62002 0.64055 1.28359 RFO step: Lambda=-2.53847875D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03429980 RMS(Int)= 0.00027352 Iteration 2 RMS(Cart)= 0.00047712 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00025 0.00000 -0.00081 -0.00081 3.28117 R2 3.24919 -0.00037 0.00000 -0.00117 -0.00117 3.24802 R3 2.56398 -0.00075 0.00000 -0.00139 -0.00139 2.56259 R4 2.53176 0.00196 0.00000 0.00341 0.00341 2.53518 R5 2.64582 0.00134 0.00000 0.00294 0.00294 2.64876 R6 1.83465 0.00078 0.00000 0.00146 0.00146 1.83610 R7 2.55406 0.00103 0.00000 0.00170 0.00170 2.55576 R8 2.54686 -0.00171 0.00000 -0.00320 -0.00321 2.54365 R9 2.72712 0.00144 0.00000 0.00366 0.00366 2.73079 R10 2.49337 0.00019 0.00000 0.00033 0.00033 2.49371 R11 2.56884 0.00011 0.00000 0.00041 0.00041 2.56925 R12 2.48905 0.00266 0.00000 0.00432 0.00431 2.49336 R13 2.45895 0.00037 0.00000 0.00059 0.00059 2.45954 R14 2.60627 0.00031 0.00000 0.00067 0.00067 2.60694 R15 2.19046 0.00071 0.00000 0.00056 0.00056 2.19101 R16 2.04147 0.00024 0.00000 0.00067 0.00067 2.04214 R17 2.04243 -0.00011 0.00000 -0.00031 -0.00031 2.04212 R18 2.93646 -0.00003 0.00000 -0.00011 -0.00011 2.93635 R19 2.06243 -0.00043 0.00000 -0.00124 -0.00124 2.06119 R20 2.06140 -0.00018 0.00000 -0.00053 -0.00053 2.06087 R21 2.95663 -0.00045 0.00000 -0.00171 -0.00171 2.95492 R22 2.88398 0.00046 0.00000 0.00154 0.00154 2.88551 R23 2.90128 0.00000 0.00000 0.00002 0.00002 2.90130 R24 2.84594 -0.00010 0.00000 -0.00030 -0.00030 2.84563 R25 2.06534 -0.00031 0.00000 -0.00090 -0.00090 2.06444 R26 2.06286 0.00011 0.00000 0.00033 0.00033 2.06319 R27 2.06510 -0.00021 0.00000 -0.00060 -0.00060 2.06450 R28 2.06424 0.00003 0.00000 0.00009 0.00009 2.06433 R29 2.58114 0.00010 0.00000 0.00019 0.00019 2.58133 R30 2.04012 0.00010 0.00000 0.00028 0.00028 2.04040 R31 2.78666 0.00002 0.00000 0.00005 0.00005 2.78671 R32 2.71440 -0.00041 0.00000 -0.00102 -0.00102 2.71338 R33 2.64389 0.00064 0.00000 0.00139 0.00139 2.64528 R34 2.64309 0.00071 0.00000 0.00155 0.00155 2.64465 R35 2.61818 -0.00006 0.00000 -0.00012 -0.00012 2.61805 R36 2.05020 -0.00017 0.00000 -0.00047 -0.00047 2.04972 R37 2.64339 0.00057 0.00000 0.00124 0.00124 2.64463 R38 2.04863 -0.00004 0.00000 -0.00012 -0.00012 2.04851 R39 2.64239 0.00046 0.00000 0.00101 0.00101 2.64340 R40 2.61935 -0.00012 0.00000 -0.00026 -0.00026 2.61908 R41 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R42 2.04781 -0.00003 0.00000 -0.00008 -0.00008 2.04773 R43 2.63299 0.00037 0.00000 0.00081 0.00081 2.63381 R44 2.63539 0.00009 0.00000 0.00021 0.00021 2.63560 R45 2.61883 -0.00008 0.00000 -0.00018 -0.00018 2.61865 R46 2.04404 -0.00005 0.00000 -0.00013 -0.00013 2.04391 R47 2.61830 -0.00007 0.00000 -0.00017 -0.00017 2.61813 R48 2.62728 -0.00011 0.00000 -0.00024 -0.00024 2.62703 R49 2.04695 0.00003 0.00000 0.00008 0.00008 2.04703 R50 2.61533 0.00017 0.00000 0.00036 0.00036 2.61570 R51 2.04763 -0.00006 0.00000 -0.00017 -0.00017 2.04746 A1 1.56145 0.00019 0.00000 0.00053 0.00054 1.56199 A2 1.87134 -0.00075 0.00000 -0.00465 -0.00465 1.86669 A3 1.91273 -0.00031 0.00000 -0.00169 -0.00169 1.91104 A4 2.10222 0.00100 0.00000 0.00429 0.00429 2.10650 A5 2.26537 -0.00069 0.00000 -0.00249 -0.00249 2.26288 A6 1.78472 0.00134 0.00000 0.00505 0.00505 1.78977 A7 1.78436 0.00057 0.00000 0.00333 0.00333 1.78770 A8 1.95936 -0.00048 0.00000 -0.00169 -0.00169 1.95767 A9 2.01332 -0.00141 0.00000 -0.00582 -0.00581 2.00751 A10 2.12115 0.00070 0.00000 0.00289 0.00289 2.12404 A11 2.14869 0.00071 0.00000 0.00293 0.00293 2.15162 A12 1.92959 -0.00020 0.00000 -0.00086 -0.00087 1.92872 A13 2.14378 -0.00008 0.00000 -0.00068 -0.00068 2.14310 A14 2.20981 0.00028 0.00000 0.00154 0.00154 2.21136 A15 1.95475 -0.00045 0.00000 -0.00178 -0.00178 1.95297 A16 1.91005 -0.00012 0.00000 -0.00232 -0.00232 1.90772 A17 1.85274 0.00042 0.00000 0.00407 0.00407 1.85680 A18 1.92627 0.00037 0.00000 0.00158 0.00158 1.92785 A19 1.91850 -0.00001 0.00000 0.00043 0.00043 1.91893 A20 1.89951 -0.00021 0.00000 -0.00195 -0.00195 1.89756 A21 1.91925 0.00000 0.00000 -0.00202 -0.00203 1.91722 A22 1.92851 -0.00035 0.00000 -0.00409 -0.00411 1.92440 A23 1.86480 0.00027 0.00000 0.00417 0.00418 1.86897 A24 1.91815 -0.00012 0.00000 -0.00239 -0.00240 1.91574 A25 1.90535 -0.00010 0.00000 0.00098 0.00098 1.90633 A26 1.92703 0.00032 0.00000 0.00357 0.00358 1.93061 A27 1.94076 0.00026 0.00000 0.00063 0.00062 1.94139 A28 1.92785 -0.00074 0.00000 -0.00576 -0.00576 1.92210 A29 1.88491 0.00024 0.00000 0.00283 0.00283 1.88774 A30 1.91599 0.00032 0.00000 0.00065 0.00065 1.91664 A31 1.90447 -0.00023 0.00000 0.00026 0.00026 1.90473 A32 1.88872 0.00016 0.00000 0.00151 0.00151 1.89023 A33 1.91817 0.00025 0.00000 0.00198 0.00198 1.92015 A34 1.92969 -0.00025 0.00000 -0.00222 -0.00222 1.92747 A35 1.92758 0.00007 0.00000 0.00065 0.00064 1.92822 A36 1.90096 -0.00005 0.00000 -0.00079 -0.00079 1.90017 A37 1.89416 -0.00001 0.00000 0.00124 0.00123 1.89540 A38 1.89258 0.00000 0.00000 -0.00085 -0.00085 1.89172 A39 1.98432 0.00015 0.00000 0.00068 0.00067 1.98499 A40 2.13796 0.00060 0.00000 0.00240 0.00239 2.14036 A41 2.16085 -0.00075 0.00000 -0.00301 -0.00302 2.15783 A42 1.92640 -0.00014 0.00000 -0.00071 -0.00071 1.92569 A43 2.11384 -0.00015 0.00000 -0.00096 -0.00096 2.11287 A44 2.24262 0.00028 0.00000 0.00174 0.00174 2.24436 A45 1.99315 0.00027 0.00000 0.00119 0.00119 1.99433 A46 2.08162 -0.00013 0.00000 -0.00056 -0.00056 2.08106 A47 2.20833 -0.00014 0.00000 -0.00061 -0.00061 2.20773 A48 2.11509 -0.00020 0.00000 -0.00084 -0.00084 2.11425 A49 2.09031 -0.00010 0.00000 -0.00044 -0.00044 2.08987 A50 2.07778 0.00030 0.00000 0.00128 0.00127 2.07906 A51 2.10724 -0.00019 0.00000 -0.00074 -0.00074 2.10650 A52 2.09721 0.00030 0.00000 0.00167 0.00167 2.09888 A53 2.07852 -0.00011 0.00000 -0.00089 -0.00089 2.07763 A54 2.09037 -0.00034 0.00000 -0.00142 -0.00142 2.08895 A55 2.10238 -0.00018 0.00000 -0.00147 -0.00147 2.10092 A56 2.09038 0.00052 0.00000 0.00289 0.00289 2.09327 A57 2.09327 -0.00028 0.00000 -0.00117 -0.00117 2.09211 A58 2.09652 -0.00045 0.00000 -0.00182 -0.00182 2.09470 A59 2.09339 0.00073 0.00000 0.00299 0.00299 2.09637 A60 2.09188 -0.00050 0.00000 -0.00219 -0.00219 2.08968 A61 2.09026 0.00054 0.00000 0.00292 0.00292 2.09318 A62 2.10104 -0.00004 0.00000 -0.00073 -0.00073 2.10032 A63 2.10563 0.00001 0.00000 0.00010 0.00010 2.10573 A64 2.08163 0.00029 0.00000 0.00178 0.00178 2.08342 A65 2.09592 -0.00030 0.00000 -0.00189 -0.00189 2.09403 A66 2.09692 0.00043 0.00000 0.00168 0.00168 2.09861 A67 2.14021 -0.00005 0.00000 -0.00022 -0.00022 2.14000 A68 2.04539 -0.00037 0.00000 -0.00139 -0.00139 2.04401 A69 2.09382 0.00001 0.00000 0.00010 0.00009 2.09392 A70 2.08578 0.00022 0.00000 0.00136 0.00135 2.08714 A71 2.10350 -0.00023 0.00000 -0.00140 -0.00140 2.10209 A72 2.07273 -0.00034 0.00000 -0.00132 -0.00132 2.07141 A73 2.07572 0.00004 0.00000 0.00017 0.00017 2.07589 A74 2.13474 0.00030 0.00000 0.00115 0.00115 2.13589 A75 2.06482 -0.00021 0.00000 -0.00101 -0.00101 2.06381 A76 2.09709 0.00034 0.00000 0.00198 0.00198 2.09908 A77 2.12127 -0.00013 0.00000 -0.00097 -0.00097 2.12030 A78 2.08097 0.00003 0.00000 0.00013 0.00013 2.08109 A79 2.12118 -0.00020 0.00000 -0.00125 -0.00125 2.11994 A80 2.08104 0.00017 0.00000 0.00112 0.00112 2.08215 A81 2.08582 -0.00023 0.00000 -0.00097 -0.00097 2.08485 A82 2.05068 -0.00001 0.00000 -0.00006 -0.00006 2.05062 A83 2.14663 0.00024 0.00000 0.00102 0.00102 2.14766 A84 3.13964 0.00004 0.00000 0.00260 0.00260 3.14225 A85 3.14479 -0.00007 0.00000 -0.00427 -0.00427 3.14052 D1 -0.00131 -0.00002 0.00000 -0.00160 -0.00160 -0.00290 D2 3.12954 0.00006 0.00000 0.00482 0.00483 3.13437 D3 0.00867 0.00001 0.00000 0.00098 0.00098 0.00965 D4 -3.10762 -0.00005 0.00000 -0.00177 -0.00176 -3.10938 D5 1.16519 0.00043 0.00000 0.02991 0.02992 1.19510 D6 -0.95532 0.00081 0.00000 0.03692 0.03692 -0.91841 D7 -3.05225 0.00046 0.00000 0.03239 0.03239 -3.01985 D8 0.00816 -0.00001 0.00000 -0.00090 -0.00090 0.00726 D9 3.07611 -0.00003 0.00000 0.00040 0.00040 3.07651 D10 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-0.00097 -0.00097 0.01258 D29 -3.14096 0.00002 0.00000 0.00061 0.00061 -3.14035 D30 0.90420 0.00051 0.00000 0.04466 0.04466 0.94886 D31 3.03089 -0.00001 0.00000 0.03668 0.03668 3.06757 D32 -1.13638 0.00024 0.00000 0.04021 0.04021 -1.09617 D33 3.03694 0.00030 0.00000 0.04158 0.04158 3.07852 D34 -1.11955 -0.00022 0.00000 0.03359 0.03359 -1.08596 D35 0.99636 0.00003 0.00000 0.03712 0.03712 1.03348 D36 -1.15090 0.00027 0.00000 0.04043 0.04043 -1.11047 D37 0.97579 -0.00025 0.00000 0.03244 0.03245 1.00823 D38 3.09170 0.00000 0.00000 0.03598 0.03598 3.12768 D39 -1.02002 -0.00025 0.00000 -0.00983 -0.00982 -1.02985 D40 1.11179 -0.00017 0.00000 -0.01256 -0.01255 1.09924 D41 -3.10905 -0.00027 0.00000 -0.01232 -0.01231 -3.12137 D42 -3.14118 0.00007 0.00000 -0.00304 -0.00305 3.13895 D43 -1.00937 0.00014 0.00000 -0.00577 -0.00577 -1.01515 D44 1.05297 0.00005 0.00000 -0.00553 -0.00554 1.04743 D45 1.03914 0.00007 0.00000 -0.00500 -0.00500 1.03414 D46 -3.11223 0.00014 0.00000 -0.00773 -0.00773 -3.11996 D47 -1.04989 0.00005 0.00000 -0.00749 -0.00749 -1.05738 D48 -0.04286 0.00002 0.00000 0.01657 0.01658 -0.02628 D49 3.13875 -0.00001 0.00000 0.01409 0.01409 -3.13035 D50 2.03195 0.00012 0.00000 0.01705 0.01706 2.04901 D51 -1.06963 0.00009 0.00000 0.01457 0.01457 -1.05506 D52 -2.14073 0.00010 0.00000 0.01696 0.01696 -2.12377 D53 1.04087 0.00008 0.00000 0.01448 0.01448 1.05535 D54 0.99882 -0.00019 0.00000 0.00224 0.00224 1.00106 D55 3.09793 -0.00025 0.00000 0.00112 0.00112 3.09905 D56 -1.09051 -0.00037 0.00000 -0.00096 -0.00096 -1.09147 D57 -1.13986 0.00035 0.00000 0.00866 0.00867 -1.13119 D58 0.95925 0.00029 0.00000 0.00755 0.00755 0.96680 D59 3.05400 0.00017 0.00000 0.00547 0.00547 3.05947 D60 3.07618 0.00012 0.00000 0.00629 0.00629 3.08247 D61 -1.10790 0.00005 0.00000 0.00517 0.00517 -1.10272 D62 0.98685 -0.00006 0.00000 0.00309 0.00309 0.98994 D63 2.36171 0.00005 0.00000 0.01527 0.01527 2.37698 D64 -0.79173 0.00014 0.00000 0.02237 0.02237 -0.76936 D65 -1.77517 0.00010 0.00000 0.01264 0.01264 -1.76253 D66 1.35458 0.00019 0.00000 0.01974 0.01974 1.37432 D67 0.30169 0.00009 0.00000 0.01423 0.01423 0.31593 D68 -2.85174 0.00018 0.00000 0.02133 0.02133 -2.83041 D69 -0.01425 -0.00001 0.00000 -0.00025 -0.00025 -0.01450 D70 3.14137 -0.00003 0.00000 -0.00197 -0.00197 3.13940 D71 3.09966 0.00005 0.00000 0.00270 0.00270 3.10236 D72 -0.02790 0.00002 0.00000 0.00098 0.00098 -0.02692 D73 2.82320 0.00001 0.00000 0.00122 0.00122 2.82442 D74 -0.31869 0.00002 0.00000 0.00218 0.00218 -0.31651 D75 -0.33306 0.00003 0.00000 0.00303 0.00303 -0.33003 D76 2.80823 0.00005 0.00000 0.00399 0.00399 2.81222 D77 3.12740 0.00003 0.00000 0.00146 0.00146 3.12887 D78 -0.03672 0.00008 0.00000 0.00368 0.00368 -0.03304 D79 -0.01389 0.00001 0.00000 0.00051 0.00051 -0.01338 D80 3.10517 0.00006 0.00000 0.00272 0.00272 3.10789 D81 -3.13093 -0.00003 0.00000 -0.00170 -0.00170 -3.13263 D82 0.00600 -0.00005 0.00000 -0.00225 -0.00225 0.00375 D83 0.01037 -0.00002 0.00000 -0.00076 -0.00076 0.00961 D84 -3.13589 -0.00003 0.00000 -0.00131 -0.00131 -3.13720 D85 0.00731 0.00001 0.00000 0.00027 0.00027 0.00758 D86 3.13822 0.00002 0.00000 0.00087 0.00087 3.13909 D87 -3.11199 -0.00005 0.00000 -0.00195 -0.00195 -3.11394 D88 0.01891 -0.00003 0.00000 -0.00135 -0.00135 0.01757 D89 3.14113 -0.00002 0.00000 -0.00077 -0.00077 3.14036 D90 0.00293 -0.00002 0.00000 -0.00082 -0.00082 0.00211 D91 0.01015 -0.00003 0.00000 -0.00135 -0.00135 0.00880 D92 -3.12806 -0.00003 0.00000 -0.00139 -0.00139 -3.12945 D93 3.13860 0.00001 0.00000 0.00053 0.00053 3.13912 D94 -0.00124 0.00003 0.00000 0.00138 0.00138 0.00014 D95 -0.00639 0.00001 0.00000 0.00057 0.00057 -0.00582 D96 3.13696 0.00003 0.00000 0.00143 0.00143 3.13839 D97 -0.00033 0.00001 0.00000 0.00022 0.00022 -0.00011 D98 -3.13722 0.00002 0.00000 0.00077 0.00077 -3.13646 D99 3.13949 -0.00001 0.00000 -0.00064 -0.00064 3.13885 D100 0.00260 0.00000 0.00000 -0.00009 -0.00009 0.00251 D101 -3.10381 -0.00004 0.00000 -0.00214 -0.00215 -3.10595 D102 0.02415 0.00006 0.00000 0.00212 0.00212 0.02627 D103 -0.00010 0.00000 0.00000 0.00023 0.00023 0.00013 D104 3.12786 0.00009 0.00000 0.00449 0.00450 3.13236 D105 -0.02941 0.00006 0.00000 0.00294 0.00294 -0.02647 D106 3.10098 0.00005 0.00000 0.00218 0.00218 3.10316 D107 -3.13211 0.00001 0.00000 0.00046 0.00046 -3.13164 D108 -0.00172 0.00000 0.00000 -0.00030 -0.00030 -0.00202 D109 3.14152 -0.00001 0.00000 -0.00071 -0.00071 3.14081 D110 0.00192 0.00000 0.00000 -0.00007 -0.00007 0.00185 D111 0.01371 -0.00011 0.00000 -0.00504 -0.00504 0.00867 D112 -3.12590 -0.00010 0.00000 -0.00440 -0.00439 -3.13030 D113 -3.14151 0.00002 0.00000 0.00061 0.00061 -3.14090 D114 -0.00195 0.00003 0.00000 0.00110 0.00110 -0.00085 D115 -0.00191 0.00000 0.00000 -0.00004 -0.00004 -0.00195 D116 3.13765 0.00001 0.00000 0.00046 0.00046 3.13811 D117 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D118 3.14141 -0.00001 0.00000 -0.00032 -0.00032 3.14109 D119 -3.13942 -0.00001 0.00000 -0.00053 -0.00053 -3.13995 D120 0.00188 -0.00002 0.00000 -0.00082 -0.00082 0.00106 D121 3.13233 -0.00001 0.00000 -0.00055 -0.00055 3.13177 D122 0.00172 0.00000 0.00000 0.00020 0.00020 0.00193 D123 -0.00898 -0.00001 0.00000 -0.00027 -0.00027 -0.00925 D124 -3.13959 0.00001 0.00000 0.00049 0.00049 -3.13910 Item Value Threshold Converged? Maximum Force 0.002656 0.000002 NO RMS Force 0.000393 0.000001 NO Maximum Displacement 0.147141 0.000006 NO RMS Displacement 0.034323 0.000004 NO Predicted change in Energy=-1.296661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001083 7.896065 6.657437 2 9 0 -2.007605 10.836650 2.855387 3 9 0 2.388221 9.493797 -0.015476 4 8 0 1.058759 8.371423 4.445670 5 7 0 1.114413 11.137138 5.095331 6 7 0 2.129595 10.875881 5.949888 7 7 0 2.729966 12.479710 4.475154 8 7 0 -0.510275 7.356309 6.477657 9 7 0 3.798190 4.330948 11.993669 10 6 0 3.070330 11.705372 5.539595 11 6 0 1.495128 12.089096 4.223170 12 6 0 -0.109829 10.371193 5.148116 13 6 0 -0.073972 9.154054 4.182850 14 6 0 -1.373349 8.301955 4.357858 15 6 0 -1.374727 7.090090 3.415238 16 6 0 -1.500960 7.838742 5.784994 17 6 0 -2.212851 7.220005 8.027049 18 6 0 -0.890966 7.006804 7.756730 19 6 0 3.005530 4.785987 11.280287 20 6 0 0.112962 6.443579 8.678434 21 6 0 -0.104194 6.424123 10.061174 22 6 0 0.838696 5.879110 10.917497 23 6 0 2.024976 5.350418 10.396192 24 6 0 2.257790 5.374907 9.017095 25 6 0 1.305955 5.918489 8.168913 26 6 0 0.050724 9.655400 2.745954 27 6 0 1.171233 9.329913 1.983684 28 6 0 1.298715 9.822741 0.694841 29 6 0 0.344167 10.643759 0.116693 30 6 0 -0.778652 10.976179 0.865916 31 6 0 -0.904124 10.480581 2.152211 32 1 0 4.032958 11.758464 6.027798 33 1 0 0.847707 12.458850 3.440914 34 1 0 0.925005 7.963062 5.317108 35 1 0 -2.231075 8.937357 4.125418 36 1 0 -2.759058 7.000842 8.932283 37 1 0 -1.008197 6.854331 10.478550 38 1 0 0.666225 5.868851 11.987663 39 1 0 3.179090 4.967226 8.616736 40 1 0 1.480042 5.935217 7.099509 41 1 0 1.940919 8.699489 2.407935 42 1 0 0.480152 11.012387 -0.892776 43 1 0 -1.556975 11.614748 0.465478 44 1 0 -0.952595 11.021549 4.910446 45 1 0 -0.213034 10.026624 6.177656 46 1 0 -0.490030 6.476007 3.594743 47 1 0 -2.266782 6.480891 3.578451 48 1 0 -1.366476 7.416692 2.372840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908118 0.000000 3 F 8.724971 5.419261 0.000000 4 O 4.647601 4.243694 4.788425 0.000000 5 N 5.466447 3.854172 5.517563 2.841538 0.000000 6 N 5.975265 5.166614 6.128834 3.111538 1.352449 7 N 7.656180 5.269523 5.403537 4.435292 2.190235 8 N 2.554953 5.241718 7.425019 2.760669 4.341095 9 N 9.349629 12.630900 13.147722 8.989005 10.055544 10 C 7.254133 5.809051 6.017902 4.044540 2.084675 11 C 6.612343 3.963406 5.049684 3.749802 1.346043 12 C 4.094345 3.012442 5.802823 2.420353 1.445070 13 C 4.034116 2.886559 4.878910 1.401665 2.485458 14 C 2.846459 3.014030 5.890326 2.434684 3.843317 15 C 3.715708 3.840662 5.630931 2.936913 5.039557 16 C 1.736322 4.222172 7.177074 2.937635 4.265586 17 C 1.718780 6.314138 9.540556 4.985526 5.916890 18 C 2.540045 6.319634 8.794623 4.077589 5.307000 19 C 8.192847 11.520460 12.253114 7.959727 9.064609 20 C 3.986405 7.596299 9.490243 4.746304 5.989243 21 C 4.705742 8.661221 10.824690 6.056263 6.953928 22 C 6.079484 9.883130 11.618816 6.938631 7.849873 23 C 6.761648 10.159931 11.211707 6.743053 7.900278 24 C 6.291262 9.273127 9.928222 5.595955 7.063346 25 C 4.974530 7.962509 8.996574 4.465482 6.059529 26 C 5.263885 2.375720 3.621534 2.356643 2.974315 27 C 6.427139 3.624243 2.346179 2.644377 3.598839 28 C 7.599532 4.077710 1.341558 4.028973 4.596294 29 C 7.843586 3.615035 2.349050 4.941072 5.061969 30 C 6.925895 2.342603 3.606022 4.793274 4.636545 31 C 5.601251 1.356065 4.063514 3.682582 3.628707 32 H 8.049367 6.884936 6.659958 4.777137 3.126252 33 H 6.780723 3.335743 4.807427 4.214396 2.134279 34 H 4.149113 4.787253 5.737648 0.971624 3.187448 35 H 2.843997 2.295699 6.228525 3.353483 4.119715 36 H 2.456609 7.225425 10.619402 6.048464 6.843605 37 H 4.433702 8.658539 11.341385 6.555114 7.199094 38 H 6.780123 10.734378 12.656258 7.956043 8.686770 39 H 7.114175 9.723430 9.779080 5.786376 7.398040 40 H 4.911296 7.362085 8.006952 3.627042 5.586626 41 H 6.567125 4.512041 2.589194 2.244593 3.721202 42 H 8.878974 4.502060 2.591621 5.984019 6.022896 43 H 7.365759 2.553462 4.504922 5.762217 5.366559 44 H 4.125158 2.317435 6.144898 3.359274 2.078476 45 H 3.541566 3.861877 6.738346 2.712365 2.041270 46 H 4.207380 4.675991 5.515892 2.591413 5.152877 47 H 3.467285 4.422967 6.607796 3.922423 5.950970 48 H 4.610804 3.512835 4.910821 3.330150 5.235311 6 7 8 9 10 6 N 0.000000 7 N 2.259989 0.000000 8 N 4.431122 6.384232 0.000000 9 N 9.063535 11.138738 7.625095 0.000000 10 C 1.319612 1.359589 5.710957 9.826850 0.000000 11 C 2.203632 1.319432 5.612809 11.219341 2.088416 12 C 2.431577 3.600439 3.319271 9.930699 3.470836 13 C 3.307993 4.359759 2.947606 9.963176 4.270435 14 C 4.629284 5.857011 2.476427 10.040883 5.720666 15 C 5.747777 6.857108 3.193205 10.390449 6.750722 16 C 4.736279 6.415216 1.301530 8.884440 5.992307 17 C 6.044573 8.044370 2.306070 7.759726 7.363283 18 C 5.230509 7.337069 1.379532 6.862947 6.533306 19 C 8.140469 10.275171 6.483263 1.159433 8.990975 20 C 5.581852 7.807122 2.462706 5.388404 6.803293 21 C 6.458378 8.712418 3.724979 4.831617 7.642897 22 C 7.163190 9.415339 4.869704 3.509068 8.236950 23 C 7.093047 9.294219 5.079962 2.595292 8.066272 24 C 6.299596 8.445733 4.246985 3.510367 7.268288 25 C 5.493468 7.662981 2.868164 4.833248 6.596540 26 C 4.009547 4.259717 4.418839 11.309886 4.596175 27 C 4.363399 4.307934 5.188292 11.493057 4.679089 28 C 5.423558 4.837223 6.541918 12.809008 5.491316 29 C 6.104735 5.297068 7.211051 13.886843 6.161724 30 C 5.857877 5.253342 6.683346 13.745307 6.098332 31 C 4.876685 4.753860 5.350296 12.521343 5.363838 32 H 2.099480 2.151439 6.342106 9.529676 1.080655 33 H 3.231714 2.147786 6.091128 12.162144 3.148371 34 H 3.214959 4.936282 1.942949 8.125510 4.319352 35 H 5.109012 6.105940 3.315704 10.930710 6.145461 36 H 6.914444 8.945020 3.347920 7.713490 8.223424 37 H 6.821099 9.036566 4.062887 5.635992 8.034940 38 H 7.979132 10.217646 5.827251 3.489181 9.023430 39 H 6.567018 8.590217 4.888230 3.491678 7.408322 40 H 5.114070 7.161000 2.523403 5.648035 6.185227 41 H 4.161455 4.380189 4.937116 10.696724 4.485331 42 H 7.039982 6.002447 8.286805 14.889979 6.968834 43 H 6.649471 5.933255 7.441517 14.650281 6.867810 44 H 3.256002 3.984591 4.010708 10.840025 4.128845 45 H 2.502204 4.192540 2.703504 9.075057 3.742431 46 H 5.636313 6.869347 3.014388 9.671198 6.618524 47 H 6.653404 7.858587 3.501009 10.593490 7.721790 48 H 6.081428 6.843589 4.193596 11.347068 6.935874 11 12 13 14 15 11 C 0.000000 12 C 2.526381 0.000000 13 C 3.328389 1.553850 0.000000 14 C 4.752760 2.550046 1.563674 0.000000 15 C 5.820557 3.920264 2.557565 1.535302 0.000000 16 C 5.429673 2.958744 2.516585 1.505845 2.488405 17 C 7.206015 4.758250 4.805540 3.916420 4.689151 18 C 6.633942 4.328297 4.248620 3.669120 4.369155 19 C 10.267406 8.860221 8.884647 8.913845 9.292715 20 C 7.323361 5.285730 5.252798 4.932551 5.507489 21 C 8.290479 6.302185 6.481368 6.137168 6.798988 22 C 9.154717 7.373213 7.544116 7.334316 7.915150 23 C 9.154055 7.570197 7.581481 7.531379 7.957271 24 C 8.285150 6.748148 6.564220 6.592516 6.893318 25 C 7.326736 5.563833 5.316180 5.232945 5.581767 26 C 3.192388 2.511676 1.526947 2.541265 3.010094 27 C 3.568375 3.569176 2.533337 3.628814 3.680770 28 C 4.198100 4.702813 3.807574 4.782301 4.692039 29 C 4.502983 5.059211 4.350597 5.140173 5.144274 30 C 4.204736 4.376136 3.849515 4.438332 4.685727 31 C 3.554237 3.101341 2.563654 3.135515 3.648579 32 H 3.131547 4.456574 5.201314 6.630559 7.606724 33 H 1.080646 2.861769 3.510219 4.801421 5.810633 34 H 4.306495 2.626507 1.924308 2.513452 3.109334 35 H 4.881352 2.757078 2.168720 1.092455 2.156405 36 H 8.134136 5.718182 5.865417 4.953630 5.688772 37 H 8.532244 6.448947 6.767373 6.300145 7.076744 38 H 9.983281 8.225130 8.500327 8.264006 8.896257 39 H 8.535818 7.214650 6.911677 7.069877 7.231831 40 H 6.792921 5.100344 4.613324 4.610849 4.801800 41 H 3.870819 3.809035 2.723369 3.865824 3.820776 42 H 5.325634 6.103407 5.433456 6.192823 6.114243 43 H 4.864215 5.056457 4.698209 5.114580 5.404334 44 H 2.757418 1.090735 2.188357 2.806880 4.227317 45 H 3.315362 1.090565 2.181734 2.762694 4.195678 46 H 5.986863 4.210700 2.773248 2.167183 1.091792 47 H 6.783774 4.717069 3.509916 2.173010 1.092485 48 H 5.783066 4.243865 2.822256 2.173484 1.092397 16 17 18 19 20 16 C 0.000000 17 C 2.432373 0.000000 18 C 2.225300 1.365982 0.000000 19 C 7.734728 6.613584 5.703522 0.000000 20 C 3.594888 2.537035 1.474663 4.228972 0.000000 21 C 4.715700 3.036038 2.503795 3.720229 1.399823 22 C 5.971326 4.411873 3.775430 2.453916 2.420479 23 C 6.315626 5.202631 4.267680 1.435859 2.793115 24 C 5.535807 4.936721 3.763811 2.455195 2.420132 25 C 4.153217 3.754473 2.486119 3.721796 1.399487 26 C 3.865712 6.240584 5.745408 10.260453 6.746405 27 C 4.879976 7.240580 6.555728 10.508984 7.366854 28 C 6.138737 8.536194 7.911667 11.846256 8.750000 29 C 6.588038 8.990782 8.551208 12.884959 9.539307 30 C 5.878994 8.212649 7.953105 12.692425 9.076061 31 C 4.531295 6.845279 6.593780 11.447077 7.741023 32 H 6.785826 7.975258 7.057797 8.789749 7.116196 33 H 5.688263 7.605599 7.167569 11.179660 8.009678 34 H 2.473799 4.212132 3.188092 7.069787 3.777136 35 H 2.119956 4.262905 4.325431 9.790202 5.695910 36 H 3.491463 1.079733 2.207199 6.606753 2.936576 37 H 4.820928 2.755860 2.728606 4.585939 2.160123 38 H 6.859320 5.079484 4.649793 2.673073 3.404029 39 H 6.177964 5.873310 4.633017 2.675346 3.403611 40 H 3.773291 4.018516 2.683638 4.596385 2.149499 41 H 4.898156 7.142627 6.284454 9.755384 6.910116 42 H 7.654374 10.059707 9.630089 13.904282 10.612111 43 H 6.523696 8.770479 8.650958 13.579710 9.847960 44 H 3.346012 5.074761 4.921718 9.753146 6.024197 45 H 2.569001 3.911091 3.474533 7.991263 4.381595 46 H 2.770600 4.813209 4.214811 8.610615 5.119430 47 H 2.701679 4.509903 4.430290 9.486214 5.628001 48 H 3.440786 5.720588 5.420369 10.265363 6.549520 21 22 23 24 25 21 C 0.000000 22 C 1.385413 0.000000 23 C 2.407996 1.399477 0.000000 24 C 2.787458 2.424784 1.398825 0.000000 25 C 2.413470 2.788296 2.408417 1.385960 0.000000 26 C 7.998599 9.036336 8.997593 7.907020 6.704371 27 C 8.678489 9.582883 9.345349 8.141962 7.064914 28 C 10.062155 10.966610 10.707257 9.484881 8.432377 29 C 10.811986 11.815405 11.683864 10.518550 9.385704 30 C 10.282455 11.385526 11.416465 10.345818 9.124668 31 C 8.924485 10.051925 10.142062 9.120978 7.867517 32 H 7.863800 8.287296 8.011112 7.268901 6.791629 33 H 9.008434 9.959535 10.014572 9.124931 8.083333 34 H 5.092518 5.976174 5.816609 4.707946 3.529616 35 H 6.787722 8.056593 8.384671 7.534551 6.162304 36 H 2.941990 4.259482 5.268198 5.274431 4.275342 37 H 1.084667 2.134185 3.386544 3.871850 3.400812 38 H 2.147844 1.084024 2.155866 3.406074 3.872283 39 H 3.871550 3.406241 2.155291 1.084105 2.148041 40 H 3.394156 3.871887 3.392207 2.143823 1.083610 41 H 8.242077 9.032279 8.662309 7.405014 6.428530 42 H 11.890444 12.882610 12.723411 11.538922 10.428037 43 H 11.005932 12.160653 12.275638 11.252475 9.999332 44 H 6.956012 8.107901 8.433330 7.684770 6.462187 45 H 5.298262 6.385461 6.683685 5.983800 4.811362 46 H 6.478139 7.466225 7.338386 6.177769 4.945646 47 H 6.834157 7.991728 8.135032 7.160572 5.844064 48 H 7.854237 8.957573 8.952409 7.839025 6.555987 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.406772 1.385730 0.000000 29 C 2.824177 2.428144 1.385455 0.000000 30 C 2.442717 2.785974 2.382255 1.390166 0.000000 31 C 1.394700 2.378980 2.721981 2.393364 1.384166 32 H 5.572393 5.517445 6.297900 7.056267 7.099901 33 H 2.996244 3.466762 3.833196 3.820805 3.387325 34 H 3.199877 3.611181 4.996341 5.879441 5.638656 35 H 2.761360 4.039409 5.001218 5.060983 4.109828 36 H 7.294670 8.315936 9.606461 10.030726 9.208235 37 H 8.292185 9.112693 10.481138 11.115607 10.461599 38 H 10.006297 10.597811 11.981700 12.799352 12.323382 39 H 8.138288 8.189133 9.479887 10.607098 10.575748 40 H 5.902215 6.147437 7.494364 8.498252 8.328906 41 H 2.144962 1.081591 2.146815 3.402880 3.867455 42 H 3.907196 3.403283 2.146120 1.083239 2.163076 43 H 3.409444 3.868920 3.379180 2.163056 1.083470 44 H 2.749187 3.992269 4.927155 4.980400 4.048523 45 H 3.461784 4.471130 5.691064 6.117728 5.425510 46 H 3.334876 3.674246 4.775947 5.492073 5.270802 47 H 4.017636 4.741325 5.674147 6.010848 5.457105 48 H 2.675721 3.201846 3.963331 4.293070 3.909770 31 32 33 34 35 31 C 0.000000 32 H 6.405306 0.000000 33 H 2.939935 4.162732 0.000000 34 H 4.438489 4.956766 4.872185 0.000000 35 H 2.834763 7.128521 4.727405 3.511441 0.000000 36 H 7.843388 8.786495 8.541296 5.250493 5.209108 37 H 9.082314 8.323038 9.186040 5.622013 6.796816 38 H 10.975890 9.030085 10.793885 6.996356 8.923283 39 H 9.426547 7.317965 9.399410 4.994344 8.074884 40 H 7.128838 6.447957 7.506193 2.756296 5.624094 41 H 3.366296 5.180480 4.049068 3.168232 4.517948 42 H 3.386884 7.814948 4.583473 6.932456 6.069495 43 H 2.134858 7.887168 3.917681 6.559981 4.584539 44 H 2.811202 5.162098 2.732479 3.611800 2.568002 45 H 4.109487 4.588047 3.811908 2.508778 3.077445 46 H 4.276562 7.367600 6.132504 2.679589 3.061224 47 H 4.459654 8.575477 6.742029 3.925209 2.516877 48 H 3.106422 7.833492 5.609522 3.770693 2.476183 36 37 38 39 40 36 H 0.000000 37 H 2.340496 0.000000 38 H 4.727507 2.460139 0.000000 39 H 6.284645 4.955894 4.300066 0.000000 40 H 4.739682 4.295814 4.955881 2.475025 0.000000 41 H 8.218412 8.788442 10.070181 7.349290 5.464839 42 H 11.095799 12.198839 13.870700 11.587021 9.521242 43 H 9.716991 11.100646 13.065937 11.535288 9.246129 44 H 5.966956 6.955040 8.902690 8.213539 6.048180 45 H 4.819291 5.403094 7.198359 6.561488 4.522823 46 H 5.823510 6.913640 8.493920 6.399943 4.056725 47 H 5.401499 7.023877 8.927036 7.571857 5.170521 48 H 6.718520 8.133090 9.948494 8.102364 5.713040 41 42 43 44 45 41 H 0.000000 42 H 4.286961 0.000000 43 H 4.950468 2.521424 0.000000 44 H 4.475147 5.977477 4.524920 0.000000 45 H 4.539999 7.172394 6.079250 1.772751 0.000000 46 H 3.501698 6.454287 6.110428 4.754680 4.399437 47 H 4.898676 6.933396 6.045736 4.911097 4.852419 48 H 3.547627 5.196470 4.614974 4.427836 4.755922 46 47 48 46 H 0.000000 47 H 1.776834 0.000000 48 H 1.773723 1.771941 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330663 0.0732630 0.0656127 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.0520705823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3129.0095085713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.022941 -0.009661 0.012784 Rot= 1.000000 0.000409 0.000288 -0.000411 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3641 3464. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2796 2677. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98768839 A.U. after 11 cycles NFock= 11 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 0.000460053 -0.000234693 -0.000266158 2 9 -0.000025633 -0.000326999 0.000026361 3 9 0.000474745 -0.000165151 -0.000270188 4 8 0.001440227 0.001191054 -0.001607477 5 7 0.001551594 0.000382491 0.000519685 6 7 -0.000215297 -0.000811016 0.000794041 7 7 0.000378363 0.000746715 -0.000415506 8 7 -0.000566212 -0.000658635 0.000677542 9 7 -0.000075374 -0.000094254 0.000063529 10 6 -0.001500086 -0.000016578 -0.000885721 11 6 0.000117599 -0.000122176 0.000419747 12 6 -0.000192626 -0.000046917 -0.000263609 13 6 -0.000150732 0.000154190 0.000169190 14 6 0.000337613 -0.000004099 -0.000335441 15 6 -0.000156951 0.000005986 -0.000046179 16 6 -0.001310552 0.000656507 0.000103369 17 6 0.000279136 0.000014516 -0.000102155 18 6 0.000074349 -0.000141347 0.000423598 19 6 0.000245377 0.000142007 -0.000072841 20 6 0.000152084 -0.000077669 0.000008637 21 6 -0.000079413 0.000051123 -0.000200045 22 6 0.000248046 -0.000132097 0.000053737 23 6 -0.000312381 0.000028533 -0.000017709 24 6 0.000200950 -0.000127797 0.000167374 25 6 -0.000293971 0.000183859 0.000035749 26 6 -0.000095698 -0.000334754 0.000113356 27 6 -0.000083791 -0.000120849 0.000088877 28 6 -0.000726774 0.000272861 0.000512274 29 6 0.000283668 -0.000079677 -0.000168563 30 6 -0.000061988 -0.000023857 0.000093176 31 6 -0.000275260 -0.000205407 0.000095351 32 1 -0.000134168 -0.000041788 -0.000054422 33 1 0.000238745 0.000151656 0.000007406 34 1 -0.000381058 -0.000562539 0.000708736 35 1 -0.000097647 0.000163350 -0.000150380 36 1 -0.000014631 0.000038085 -0.000064421 37 1 0.000011831 -0.000027926 -0.000004235 38 1 0.000005860 -0.000000936 -0.000047506 39 1 -0.000056965 0.000022939 0.000021227 40 1 0.000058508 -0.000069479 0.000025873 41 1 0.000049603 -0.000039231 0.000042329 42 1 -0.000062146 0.000022097 0.000035300 43 1 0.000016533 0.000010311 -0.000026998 44 1 0.000217695 0.000232757 -0.000071182 45 1 0.000108469 0.000023243 -0.000157702 46 1 -0.000022728 0.000005870 -0.000014739 47 1 -0.000054030 -0.000064081 -0.000010774 48 1 -0.000004940 0.000029803 0.000047490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607477 RMS 0.000394335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001539702 RMS 0.000337457 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= -5.24D-05 DEPred=-1.30D-04 R= 4.04D-01 Trust test= 4.04D-01 RLast= 1.48D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00261 0.00299 0.00487 0.00708 Eigenvalues --- 0.01050 0.01103 0.01266 0.01353 0.01487 Eigenvalues --- 0.01607 0.01624 0.01706 0.01711 0.01797 Eigenvalues --- 0.02024 0.02102 0.02108 0.02157 0.02163 Eigenvalues --- 0.02185 0.02192 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02226 0.02233 0.02246 0.02251 Eigenvalues --- 0.02260 0.02262 0.02274 0.02278 0.02375 Eigenvalues --- 0.02460 0.02519 0.02553 0.04192 0.04398 Eigenvalues --- 0.04656 0.05148 0.05388 0.05583 0.05617 Eigenvalues --- 0.05804 0.06414 0.07282 0.09461 0.12659 Eigenvalues --- 0.15346 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16418 Eigenvalues --- 0.17278 0.17571 0.18467 0.21975 0.22098 Eigenvalues --- 0.22385 0.22878 0.23413 0.23530 0.23682 Eigenvalues --- 0.23849 0.24478 0.24569 0.24734 0.24968 Eigenvalues --- 0.24989 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26138 0.27282 0.28813 0.28944 Eigenvalues --- 0.30683 0.31231 0.32812 0.33593 0.34486 Eigenvalues --- 0.34541 0.34588 0.34628 0.34664 0.34868 Eigenvalues --- 0.35223 0.35404 0.35504 0.35510 0.35556 Eigenvalues --- 0.35569 0.35613 0.35803 0.35889 0.36021 Eigenvalues --- 0.36093 0.38460 0.40110 0.41969 0.42586 Eigenvalues --- 0.43158 0.43283 0.45010 0.45835 0.45969 Eigenvalues --- 0.46807 0.46830 0.46939 0.47135 0.47499 Eigenvalues --- 0.47925 0.48102 0.48263 0.49646 0.51858 Eigenvalues --- 0.52715 0.53628 0.54026 0.56349 0.59154 Eigenvalues --- 0.62125 0.64286 1.28280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.04313141D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62398 0.37602 Iteration 1 RMS(Cart)= 0.03331142 RMS(Int)= 0.00023892 Iteration 2 RMS(Cart)= 0.00042065 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28117 -0.00050 0.00030 -0.00168 -0.00138 3.27979 R2 3.24802 0.00012 0.00044 -0.00090 -0.00047 3.24756 R3 2.56259 -0.00005 0.00052 -0.00133 -0.00081 2.56178 R4 2.53518 0.00057 -0.00128 0.00374 0.00246 2.53763 R5 2.64876 0.00034 -0.00111 0.00315 0.00204 2.65080 R6 1.83610 0.00092 -0.00055 0.00242 0.00187 1.83797 R7 2.55576 -0.00063 -0.00064 0.00083 0.00019 2.55595 R8 2.54365 0.00023 0.00121 -0.00265 -0.00145 2.54220 R9 2.73079 0.00050 -0.00138 0.00415 0.00277 2.73356 R10 2.49371 0.00001 -0.00013 0.00030 0.00018 2.49388 R11 2.56925 -0.00006 -0.00015 0.00029 0.00014 2.56939 R12 2.49336 -0.00054 -0.00162 0.00341 0.00179 2.49515 R13 2.45954 0.00064 -0.00022 0.00117 0.00095 2.46049 R14 2.60694 0.00009 -0.00025 0.00073 0.00048 2.60742 R15 2.19101 0.00002 -0.00021 0.00052 0.00031 2.19132 R16 2.04214 -0.00015 -0.00025 0.00036 0.00011 2.04225 R17 2.04212 -0.00010 0.00012 -0.00045 -0.00033 2.04179 R18 2.93635 0.00031 0.00004 0.00061 0.00066 2.93701 R19 2.06119 -0.00001 0.00047 -0.00116 -0.00069 2.06050 R20 2.06087 -0.00017 0.00020 -0.00078 -0.00058 2.06029 R21 2.95492 0.00099 0.00064 0.00078 0.00142 2.95634 R22 2.88551 -0.00088 -0.00058 -0.00043 -0.00101 2.88450 R23 2.90130 0.00004 -0.00001 0.00009 0.00009 2.90139 R24 2.84563 0.00098 0.00011 0.00165 0.00176 2.84740 R25 2.06444 0.00020 0.00034 -0.00045 -0.00011 2.06433 R26 2.06319 -0.00002 -0.00012 0.00026 0.00014 2.06332 R27 2.06450 0.00008 0.00023 -0.00041 -0.00018 2.06431 R28 2.06433 -0.00004 -0.00003 0.00001 -0.00002 2.06431 R29 2.58133 -0.00028 -0.00007 -0.00019 -0.00027 2.58107 R30 2.04040 -0.00005 -0.00010 0.00016 0.00006 2.04045 R31 2.78671 0.00013 -0.00002 0.00028 0.00026 2.78697 R32 2.71338 0.00009 0.00038 -0.00079 -0.00040 2.71298 R33 2.64528 -0.00009 -0.00052 0.00114 0.00062 2.64590 R34 2.64465 -0.00012 -0.00058 0.00126 0.00067 2.64532 R35 2.61805 0.00016 0.00005 0.00009 0.00014 2.61819 R36 2.04972 -0.00002 0.00018 -0.00047 -0.00029 2.04943 R37 2.64463 -0.00020 -0.00047 0.00086 0.00039 2.64502 R38 2.04851 -0.00005 0.00005 -0.00019 -0.00015 2.04836 R39 2.64340 -0.00013 -0.00038 0.00074 0.00036 2.64376 R40 2.61908 0.00018 0.00010 0.00000 0.00010 2.61918 R41 2.04866 -0.00007 0.00000 -0.00011 -0.00011 2.04855 R42 2.04773 -0.00002 0.00003 -0.00011 -0.00008 2.04765 R43 2.63381 -0.00031 -0.00031 0.00031 0.00000 2.63381 R44 2.63560 -0.00025 -0.00008 -0.00017 -0.00025 2.63535 R45 2.61865 -0.00014 0.00007 -0.00036 -0.00029 2.61836 R46 2.04391 0.00008 0.00005 0.00001 0.00006 2.04397 R47 2.61813 -0.00004 0.00006 -0.00019 -0.00013 2.61800 R48 2.62703 0.00015 0.00009 0.00000 0.00009 2.62713 R49 2.04703 -0.00003 -0.00003 0.00001 -0.00002 2.04701 R50 2.61570 -0.00001 -0.00014 0.00032 0.00018 2.61588 R51 2.04746 0.00000 0.00006 -0.00015 -0.00008 2.04738 A1 1.56199 0.00035 -0.00020 0.00130 0.00110 1.56309 A2 1.86669 -0.00025 0.00175 -0.00523 -0.00348 1.86321 A3 1.91104 0.00051 0.00063 -0.00025 0.00039 1.91143 A4 2.10650 -0.00044 -0.00161 0.00290 0.00129 2.10779 A5 2.26288 -0.00006 0.00093 -0.00231 -0.00138 2.26151 A6 1.78977 -0.00105 -0.00190 0.00184 -0.00006 1.78971 A7 1.78770 -0.00090 -0.00125 0.00064 -0.00061 1.78709 A8 1.95767 0.00057 0.00063 0.00003 0.00067 1.95834 A9 2.00751 0.00121 0.00219 -0.00204 0.00015 2.00766 A10 2.12404 -0.00064 -0.00109 0.00086 -0.00022 2.12382 A11 2.15162 -0.00057 -0.00110 0.00117 0.00006 2.15169 A12 1.92872 0.00024 0.00033 -0.00018 0.00014 1.92887 A13 2.14310 0.00015 0.00026 0.00012 0.00037 2.14347 A14 2.21136 -0.00039 -0.00058 0.00005 -0.00053 2.21082 A15 1.95297 0.00088 0.00067 0.00090 0.00157 1.95455 A16 1.90772 -0.00036 0.00087 -0.00226 -0.00139 1.90633 A17 1.85680 -0.00040 -0.00153 0.00099 -0.00054 1.85627 A18 1.92785 0.00003 -0.00059 0.00323 0.00264 1.93050 A19 1.91893 -0.00036 -0.00016 -0.00167 -0.00183 1.91710 A20 1.89756 0.00018 0.00073 -0.00139 -0.00066 1.89690 A21 1.91722 -0.00053 0.00076 -0.00185 -0.00109 1.91613 A22 1.92440 0.00117 0.00154 0.00282 0.00437 1.92878 A23 1.86897 -0.00036 -0.00157 0.00086 -0.00070 1.86827 A24 1.91574 0.00003 0.00090 -0.00108 -0.00017 1.91557 A25 1.90633 0.00083 -0.00037 0.00220 0.00183 1.90816 A26 1.93061 -0.00115 -0.00135 -0.00292 -0.00426 1.92635 A27 1.94139 -0.00034 -0.00023 0.00133 0.00108 1.94247 A28 1.92210 0.00154 0.00217 0.00337 0.00554 1.92763 A29 1.88774 -0.00052 -0.00107 -0.00166 -0.00272 1.88502 A30 1.91664 -0.00061 -0.00024 0.00080 0.00054 1.91718 A31 1.90473 0.00029 -0.00010 -0.00222 -0.00232 1.90241 A32 1.89023 -0.00037 -0.00057 -0.00180 -0.00236 1.88786 A33 1.92015 0.00002 -0.00074 0.00191 0.00117 1.92132 A34 1.92747 0.00006 0.00083 -0.00177 -0.00094 1.92654 A35 1.92822 -0.00008 -0.00024 0.00025 0.00001 1.92823 A36 1.90017 -0.00003 0.00030 -0.00073 -0.00044 1.89973 A37 1.89540 0.00002 -0.00046 0.00113 0.00067 1.89606 A38 1.89172 0.00000 0.00032 -0.00080 -0.00048 1.89125 A39 1.98499 -0.00062 -0.00025 -0.00084 -0.00110 1.98389 A40 2.14036 -0.00030 -0.00090 0.00134 0.00043 2.14079 A41 2.15783 0.00093 0.00114 -0.00054 0.00059 2.15841 A42 1.92569 0.00011 0.00027 -0.00050 -0.00024 1.92546 A43 2.11287 -0.00011 0.00036 -0.00118 -0.00082 2.11206 A44 2.24436 0.00000 -0.00065 0.00170 0.00105 2.24541 A45 1.99433 -0.00041 -0.00045 0.00001 -0.00044 1.99390 A46 2.08106 0.00025 0.00021 0.00014 0.00036 2.08142 A47 2.20773 0.00016 0.00023 -0.00014 0.00009 2.20782 A48 2.11425 -0.00007 0.00031 -0.00095 -0.00063 2.11362 A49 2.08987 0.00016 0.00017 0.00000 0.00017 2.09004 A50 2.07906 -0.00009 -0.00048 0.00094 0.00047 2.07952 A51 2.10650 0.00004 0.00028 -0.00056 -0.00028 2.10622 A52 2.09888 -0.00002 -0.00063 0.00149 0.00086 2.09974 A53 2.07763 -0.00003 0.00033 -0.00090 -0.00056 2.07707 A54 2.08895 0.00002 0.00054 -0.00127 -0.00073 2.08822 A55 2.10092 -0.00001 0.00055 -0.00136 -0.00081 2.10011 A56 2.09327 -0.00001 -0.00109 0.00264 0.00155 2.09482 A57 2.09211 0.00005 0.00044 -0.00093 -0.00049 2.09161 A58 2.09470 -0.00004 0.00068 -0.00175 -0.00107 2.09363 A59 2.09637 -0.00001 -0.00112 0.00268 0.00156 2.09793 A60 2.08968 0.00000 0.00082 -0.00202 -0.00119 2.08849 A61 2.09318 0.00000 -0.00110 0.00268 0.00158 2.09476 A62 2.10032 0.00000 0.00027 -0.00066 -0.00039 2.09993 A63 2.10573 0.00005 -0.00004 0.00023 0.00019 2.10592 A64 2.08342 0.00007 -0.00067 0.00190 0.00123 2.08465 A65 2.09403 -0.00011 0.00071 -0.00214 -0.00143 2.09260 A66 2.09861 0.00003 -0.00063 0.00171 0.00107 2.09968 A67 2.14000 -0.00034 0.00008 -0.00095 -0.00088 2.13911 A68 2.04401 0.00032 0.00052 -0.00049 0.00002 2.04403 A69 2.09392 -0.00019 -0.00004 -0.00051 -0.00055 2.09337 A70 2.08714 0.00008 -0.00051 0.00147 0.00097 2.08810 A71 2.10209 0.00011 0.00053 -0.00095 -0.00042 2.10167 A72 2.07141 -0.00011 0.00050 -0.00150 -0.00100 2.07040 A73 2.07589 0.00000 -0.00006 0.00013 0.00006 2.07595 A74 2.13589 0.00012 -0.00043 0.00137 0.00094 2.13683 A75 2.06381 -0.00006 0.00038 -0.00099 -0.00061 2.06320 A76 2.09908 0.00010 -0.00075 0.00211 0.00136 2.10044 A77 2.12030 -0.00004 0.00037 -0.00112 -0.00075 2.11955 A78 2.08109 -0.00007 -0.00005 -0.00002 -0.00007 2.08103 A79 2.11994 0.00000 0.00047 -0.00120 -0.00073 2.11920 A80 2.08215 0.00007 -0.00042 0.00122 0.00080 2.08295 A81 2.08485 -0.00018 0.00037 -0.00132 -0.00095 2.08389 A82 2.05062 0.00030 0.00002 0.00072 0.00074 2.05136 A83 2.14766 -0.00011 -0.00039 0.00063 0.00025 2.14790 A84 3.14225 -0.00017 -0.00098 -0.00401 -0.00499 3.13725 A85 3.14052 0.00019 0.00161 0.00359 0.00519 3.14572 D1 -0.00290 0.00012 0.00060 0.00429 0.00489 0.00198 D2 3.13437 -0.00014 -0.00182 -0.00291 -0.00473 3.12964 D3 0.00965 -0.00008 -0.00037 -0.00288 -0.00325 0.00639 D4 -3.10938 -0.00004 0.00066 -0.00374 -0.00308 -3.11247 D5 1.19510 0.00016 -0.01125 0.03592 0.02467 1.21977 D6 -0.91841 -0.00029 -0.01388 0.03665 0.02277 -0.89564 D7 -3.01985 0.00066 -0.01218 0.03804 0.02586 -2.99399 D8 0.00726 -0.00002 0.00034 -0.00171 -0.00137 0.00589 D9 3.07651 0.00007 -0.00015 0.00275 0.00260 3.07911 D10 -0.00865 -0.00002 -0.00065 0.00163 0.00098 -0.00767 D11 3.13713 0.00005 -0.00165 0.00581 0.00416 3.14129 D12 -3.06943 -0.00010 0.00004 -0.00364 -0.00360 -3.07303 D13 0.07636 -0.00003 -0.00096 0.00054 -0.00042 0.07594 D14 -1.61281 0.00023 -0.00207 0.01092 0.00884 -1.60397 D15 2.52922 -0.00015 -0.00239 0.00778 0.00540 2.53462 D16 0.48324 0.00004 -0.00286 0.01003 0.00717 0.49041 D17 1.44017 0.00035 -0.00273 0.01654 0.01381 1.45398 D18 -0.70098 -0.00003 -0.00304 0.01340 0.01036 -0.69062 D19 -2.74696 0.00016 -0.00351 0.01565 0.01213 -2.73483 D20 -0.00380 0.00005 0.00006 0.00131 0.00137 -0.00243 D21 3.13115 0.00001 -0.00006 0.00049 0.00043 3.13159 D22 -0.00115 -0.00006 -0.00043 -0.00039 -0.00081 -0.00196 D23 -3.13599 -0.00002 -0.00031 0.00045 0.00014 -3.13584 D24 0.00582 0.00004 0.00062 -0.00075 -0.00013 0.00569 D25 -3.14016 -0.00003 0.00167 -0.00514 -0.00346 3.13956 D26 -0.00471 -0.00012 -0.00066 -0.00443 -0.00509 -0.00980 D27 3.14125 0.00014 0.00180 0.00284 0.00464 -3.13729 D28 0.01258 0.00006 0.00036 0.00215 0.00252 0.01510 D29 -3.14035 0.00006 -0.00023 0.00341 0.00318 -3.13717 D30 0.94886 -0.00071 -0.01679 0.00168 -0.01511 0.93375 D31 3.06757 0.00042 -0.01379 0.00330 -0.01049 3.05708 D32 -1.09617 -0.00046 -0.01512 0.00042 -0.01470 -1.11088 D33 3.07852 -0.00054 -0.01563 0.00170 -0.01393 3.06459 D34 -1.08596 0.00059 -0.01263 0.00332 -0.00931 -1.09527 D35 1.03348 -0.00029 -0.01396 0.00044 -0.01352 1.01997 D36 -1.11047 -0.00052 -0.01520 0.00096 -0.01424 -1.12471 D37 1.00823 0.00061 -0.01220 0.00258 -0.00962 0.99862 D38 3.12768 -0.00027 -0.01353 -0.00030 -0.01383 3.11385 D39 -1.02985 0.00018 0.00369 0.01024 0.01393 -1.01592 D40 1.09924 0.00023 0.00472 0.01446 0.01918 1.11842 D41 -3.12137 0.00036 0.00463 0.01323 0.01786 -3.10351 D42 3.13895 0.00007 0.00115 0.01143 0.01257 -3.13166 D43 -1.01515 0.00012 0.00217 0.01565 0.01783 -0.99732 D44 1.04743 0.00024 0.00208 0.01442 0.01650 1.06394 D45 1.03414 -0.00025 0.00188 0.01126 0.01313 1.04727 D46 -3.11996 -0.00020 0.00291 0.01548 0.01838 -3.10157 D47 -1.05738 -0.00007 0.00282 0.01424 0.01706 -1.04032 D48 -0.02628 0.00009 -0.00623 -0.02256 -0.02879 -0.05507 D49 -3.13035 -0.00006 -0.00530 -0.03128 -0.03658 3.11626 D50 2.04901 -0.00028 -0.00641 -0.02308 -0.02949 2.01952 D51 -1.05506 -0.00044 -0.00548 -0.03180 -0.03728 -1.09234 D52 -2.12377 -0.00044 -0.00638 -0.02484 -0.03122 -2.15498 D53 1.05535 -0.00059 -0.00544 -0.03356 -0.03900 1.01635 D54 1.00106 0.00064 -0.00084 0.00773 0.00688 1.00794 D55 3.09905 0.00066 -0.00042 0.00691 0.00649 3.10554 D56 -1.09147 0.00065 0.00036 0.00494 0.00530 -1.08617 D57 -1.13119 -0.00066 -0.00326 0.00202 -0.00123 -1.13242 D58 0.96680 -0.00064 -0.00284 0.00121 -0.00163 0.96518 D59 3.05947 -0.00064 -0.00206 -0.00076 -0.00282 3.05665 D60 3.08247 -0.00002 -0.00237 0.00507 0.00271 3.08518 D61 -1.10272 0.00000 -0.00195 0.00426 0.00231 -1.10041 D62 0.98994 -0.00001 -0.00116 0.00229 0.00112 0.99106 D63 2.37698 0.00001 -0.00574 0.01024 0.00450 2.38147 D64 -0.76936 -0.00028 -0.00841 0.00232 -0.00609 -0.77546 D65 -1.76253 0.00019 -0.00475 0.01468 0.00993 -1.75260 D66 1.37432 -0.00010 -0.00742 0.00676 -0.00066 1.37366 D67 0.31593 -0.00003 -0.00535 0.01138 0.00603 0.32196 D68 -2.83041 -0.00032 -0.00802 0.00346 -0.00455 -2.83497 D69 -0.01450 0.00004 0.00009 0.00110 0.00120 -0.01331 D70 3.13940 0.00003 0.00074 -0.00026 0.00048 3.13988 D71 3.10236 -0.00001 -0.00102 0.00199 0.00098 3.10334 D72 -0.02692 -0.00001 -0.00037 0.00063 0.00026 -0.02666 D73 2.82442 0.00001 -0.00046 0.00176 0.00130 2.82572 D74 -0.31651 0.00001 -0.00082 0.00278 0.00196 -0.31455 D75 -0.33003 0.00001 -0.00114 0.00318 0.00205 -0.32799 D76 2.81222 0.00001 -0.00150 0.00421 0.00271 2.81493 D77 3.12887 0.00002 -0.00055 0.00193 0.00138 3.13025 D78 -0.03304 0.00002 -0.00138 0.00387 0.00249 -0.03055 D79 -0.01338 0.00002 -0.00019 0.00091 0.00072 -0.01266 D80 3.10789 0.00001 -0.00102 0.00285 0.00183 3.10972 D81 -3.13263 -0.00002 0.00064 -0.00210 -0.00146 -3.13409 D82 0.00375 -0.00002 0.00085 -0.00276 -0.00191 0.00184 D83 0.00961 -0.00001 0.00028 -0.00109 -0.00081 0.00881 D84 -3.13720 -0.00002 0.00049 -0.00175 -0.00126 -3.13846 D85 0.00758 0.00000 -0.00010 0.00017 0.00007 0.00764 D86 3.13909 -0.00001 -0.00033 0.00052 0.00019 3.13928 D87 -3.11394 0.00000 0.00073 -0.00178 -0.00105 -3.11499 D88 0.01757 -0.00001 0.00051 -0.00142 -0.00092 0.01665 D89 3.14036 -0.00002 0.00029 -0.00135 -0.00106 3.13930 D90 0.00211 -0.00001 0.00031 -0.00108 -0.00078 0.00133 D91 0.00880 -0.00001 0.00051 -0.00168 -0.00117 0.00763 D92 -3.12945 0.00000 0.00052 -0.00141 -0.00089 -3.13034 D93 3.13912 0.00002 -0.00020 0.00117 0.00097 3.14009 D94 0.00014 0.00002 -0.00052 0.00174 0.00122 0.00136 D95 -0.00582 0.00001 -0.00022 0.00091 0.00069 -0.00513 D96 3.13839 0.00001 -0.00054 0.00148 0.00094 3.13932 D97 -0.00011 0.00000 -0.00008 0.00019 0.00011 -0.00001 D98 -3.13646 0.00000 -0.00029 0.00084 0.00055 -3.13590 D99 3.13885 0.00001 0.00024 -0.00038 -0.00014 3.13871 D100 0.00251 0.00001 0.00003 0.00027 0.00031 0.00282 D101 -3.10595 0.00000 0.00081 -0.00331 -0.00250 -3.10846 D102 0.02627 -0.00007 -0.00080 -0.00134 -0.00214 0.02413 D103 0.00013 0.00013 -0.00009 0.00493 0.00485 0.00498 D104 3.13236 0.00007 -0.00169 0.00690 0.00521 3.13757 D105 -0.02647 -0.00010 -0.00111 0.00131 0.00020 -0.02626 D106 3.10316 0.00004 -0.00082 0.00421 0.00339 3.10654 D107 -3.13164 -0.00024 -0.00017 -0.00720 -0.00737 -3.13901 D108 -0.00202 -0.00011 0.00011 -0.00430 -0.00419 -0.00621 D109 3.14081 -0.00005 0.00027 -0.00235 -0.00208 3.13873 D110 0.00185 -0.00007 0.00003 -0.00242 -0.00240 -0.00055 D111 0.00867 0.00002 0.00189 -0.00435 -0.00246 0.00621 D112 -3.13030 0.00000 0.00165 -0.00442 -0.00277 -3.13307 D113 -3.14090 -0.00005 -0.00023 -0.00112 -0.00135 3.14093 D114 -0.00085 0.00000 -0.00041 0.00108 0.00067 -0.00019 D115 -0.00195 -0.00003 0.00001 -0.00105 -0.00103 -0.00298 D116 3.13811 0.00002 -0.00017 0.00115 0.00098 3.13909 D117 0.00008 0.00005 0.00001 0.00177 0.00179 0.00187 D118 3.14109 0.00008 0.00012 0.00227 0.00239 -3.13970 D119 -3.13995 0.00000 0.00020 -0.00045 -0.00025 -3.14020 D120 0.00106 0.00003 0.00031 0.00004 0.00035 0.00141 D121 3.13177 0.00014 0.00021 0.00378 0.00399 3.13576 D122 0.00193 0.00001 -0.00008 0.00095 0.00087 0.00280 D123 -0.00925 0.00012 0.00010 0.00329 0.00339 -0.00586 D124 -3.13910 -0.00001 -0.00018 0.00046 0.00028 -3.13882 Item Value Threshold Converged? Maximum Force 0.001540 0.000002 NO RMS Force 0.000337 0.000001 NO Maximum Displacement 0.165020 0.000006 NO RMS Displacement 0.033285 0.000004 NO Predicted change in Energy=-9.582335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994766 7.896817 6.645126 2 9 0 -2.051778 10.765173 2.853301 3 9 0 2.377757 9.581122 -0.035886 4 8 0 1.081907 8.370628 4.413854 5 7 0 1.147368 11.121889 5.099096 6 7 0 2.166319 10.841669 5.943259 7 7 0 2.764396 12.470188 4.494500 8 7 0 -0.504314 7.356297 6.479467 9 7 0 3.770401 4.340487 12.027685 10 6 0 3.108075 11.674667 5.542217 11 6 0 1.525754 12.088187 4.243023 12 6 0 -0.082757 10.362252 5.146128 13 6 0 -0.057181 9.152384 4.170888 14 6 0 -1.356145 8.299581 4.352142 15 6 0 -1.361054 7.084651 3.413412 16 6 0 -1.490275 7.842152 5.781529 17 6 0 -2.214645 7.223107 8.020220 18 6 0 -0.891709 7.008218 7.757189 19 6 0 2.986253 4.796024 11.305008 20 6 0 0.107039 6.445536 8.685051 21 6 0 -0.119131 6.426742 10.066687 22 6 0 0.819349 5.883829 10.929282 23 6 0 2.009669 5.357056 10.414724 24 6 0 2.251742 5.379801 9.036996 25 6 0 1.303934 5.921279 8.182894 26 6 0 0.047822 9.662214 2.735971 27 6 0 1.174314 9.373478 1.967730 28 6 0 1.279511 9.872985 0.679612 29 6 0 0.296107 10.662651 0.106341 30 6 0 -0.834777 10.954701 0.860336 31 6 0 -0.937796 10.453352 2.146502 32 1 0 4.073750 11.715018 6.025725 33 1 0 0.874175 12.476953 3.473789 34 1 0 0.947204 7.938883 5.274915 35 1 0 -2.212843 8.934915 4.116041 36 1 0 -2.766691 7.006578 8.922576 37 1 0 -1.026609 6.854540 10.478559 38 1 0 0.639358 5.874177 11.998136 39 1 0 3.175568 4.972913 8.641850 40 1 0 1.485171 5.936061 7.114690 41 1 0 1.965742 8.766333 2.385974 42 1 0 0.414389 11.037235 -0.903155 43 1 0 -1.636308 11.565762 0.462887 44 1 0 -0.920768 11.021482 4.917968 45 1 0 -0.186042 10.008380 6.172172 46 1 0 -0.479718 6.466436 3.595688 47 1 0 -2.256110 6.480385 3.577882 48 1 0 -1.351021 7.407840 2.369977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847126 0.000000 3 F 8.737094 5.419424 0.000000 4 O 4.671438 4.241362 4.790063 0.000000 5 N 5.472529 3.924969 5.500533 2.836067 0.000000 6 N 5.983441 5.229344 6.114234 3.101785 1.352551 7 N 7.662172 5.366204 5.387076 4.432118 2.190486 8 N 2.553813 5.211925 7.463645 2.794945 4.337414 9 N 9.348097 12.623141 13.226242 9.024438 10.043558 10 C 7.261765 5.889103 6.002626 4.036735 2.084776 11 C 6.616100 4.059610 5.031932 3.747856 1.345277 12 C 4.099410 3.049008 5.789436 2.420585 1.446537 13 C 4.040755 2.883669 4.879518 1.402745 2.488264 14 C 2.846941 2.968093 5.902471 2.439867 3.845898 15 C 3.711146 3.786433 5.666457 2.936439 5.043114 16 C 1.735593 4.175387 7.199167 2.960733 4.263748 17 C 1.718534 6.266564 9.568241 5.018958 5.919172 18 C 2.539516 6.285586 8.834096 4.114512 5.305240 19 C 8.191581 11.508425 12.324094 7.993268 9.050492 20 C 3.986064 7.571597 9.541635 4.785340 5.984115 21 C 4.705048 8.636553 10.874122 6.097188 6.951645 22 C 6.078946 9.863689 11.676195 6.978819 7.844484 23 C 6.760519 10.144861 11.278008 6.778850 7.888774 24 C 6.291443 9.260702 9.999208 5.629121 7.049700 25 C 4.974566 7.945356 9.060678 4.500475 6.048195 26 C 5.258846 2.374575 3.621928 2.356441 2.987308 27 C 6.437374 3.623358 2.346459 2.645329 3.586519 28 C 7.600134 4.076568 1.342858 4.029973 4.594460 29 C 7.825305 3.615088 2.350149 4.942218 5.085583 30 C 6.890574 2.342845 3.606981 4.793599 4.682300 31 C 5.568179 1.355637 4.064050 3.682095 3.675958 32 H 8.057682 6.963374 6.646279 4.768039 3.126365 33 H 6.782605 3.446215 4.792119 4.217674 2.133649 34 H 4.173533 4.779751 5.740038 0.972612 3.194136 35 H 2.843470 2.229417 6.223319 3.355963 4.127986 36 H 2.455875 7.174555 10.646486 6.082838 6.846505 37 H 4.433418 8.630677 11.383212 6.597349 7.202434 38 H 6.778838 10.714106 12.711457 7.996840 8.682931 39 H 7.114010 9.715078 9.857748 5.814107 7.380691 40 H 4.912728 7.347774 8.075514 3.658450 5.574006 41 H 6.595686 4.511565 2.588251 2.247230 3.685025 42 H 8.857828 4.501884 2.593692 5.985563 6.047433 43 H 7.316190 2.554923 4.505584 5.762612 5.425892 44 H 4.128931 2.368065 6.123363 3.360337 2.078479 45 H 3.545605 3.881832 6.730201 2.716911 2.041905 46 H 4.203633 4.636988 5.572681 2.594999 5.155666 47 H 3.458306 4.350423 6.644292 3.926095 5.953260 48 H 4.606289 3.463575 4.941166 3.320170 5.242537 6 7 8 9 10 6 N 0.000000 7 N 2.260238 0.000000 8 N 4.423529 6.385644 0.000000 9 N 9.047579 11.128925 7.625682 0.000000 10 C 1.319706 1.359662 5.707548 9.812756 0.000000 11 C 2.203391 1.320379 5.613701 11.210096 2.088694 12 C 2.433845 3.601986 3.315308 9.922918 3.472856 13 C 3.307406 4.367362 2.958951 9.976672 4.273324 14 C 4.626187 5.864562 2.478086 10.043399 5.721602 15 C 5.740877 6.869651 3.195072 10.395574 6.750790 16 C 4.732223 6.416961 1.302034 8.885428 5.990848 17 C 6.049843 8.046951 2.305839 7.758224 7.368055 18 C 5.228501 7.337940 1.379785 6.862157 6.533002 19 C 8.122220 10.262799 6.482661 1.159597 8.974426 20 C 5.575307 7.805044 2.463299 5.387453 6.799076 21 C 6.458909 8.711328 3.725665 4.829745 7.643716 22 C 7.159255 9.411151 4.870431 3.506722 8.233623 23 C 7.078101 9.285220 5.079697 2.595233 8.053572 24 C 6.277779 8.436272 4.247745 3.511513 7.250664 25 C 5.474478 7.656724 2.868920 4.833713 6.582520 26 C 4.020676 4.284498 4.431237 11.336416 4.614123 27 C 4.352526 4.301458 5.219442 11.544408 4.670317 28 C 5.425012 4.848063 6.569175 12.868249 5.498602 29 C 6.131831 5.349353 7.224222 13.934092 6.203232 30 C 5.903851 5.334594 6.680745 13.771898 6.163151 31 C 4.919521 4.825656 5.343617 12.536827 5.421399 32 H 2.099484 2.151590 6.337428 9.513110 1.080711 33 H 3.231419 2.148216 6.095527 12.155630 3.148391 34 H 3.218554 4.944084 1.974147 8.155906 4.323991 35 H 5.113853 6.116723 3.316156 10.931701 6.152429 36 H 6.922343 8.947169 3.348050 7.712542 8.229869 37 H 6.830881 9.039701 4.064147 5.633077 8.043426 38 H 7.979293 10.214094 5.827553 3.486618 9.023255 39 H 6.537834 8.577804 4.888553 3.495378 7.384158 40 H 5.089322 7.155183 2.525595 5.648509 6.167502 41 H 4.123290 4.336159 4.984582 10.761390 4.441306 42 H 7.069717 6.058925 8.300387 14.943758 7.014634 43 H 6.709601 6.036396 7.429686 14.669071 6.951303 44 H 3.257861 3.982275 4.005657 10.825471 4.128912 45 H 2.506067 4.192872 2.688730 9.059000 3.744938 46 H 5.626301 6.883109 3.018052 9.678933 6.617167 47 H 6.646328 7.869143 3.500743 10.597036 7.720987 48 H 6.077105 6.861314 4.196126 11.353807 6.939197 11 12 13 14 15 11 C 0.000000 12 C 2.526215 0.000000 13 C 3.336140 1.554197 0.000000 14 C 4.761384 2.550792 1.564427 0.000000 15 C 5.835862 3.921609 2.559174 1.535348 0.000000 16 C 5.430676 2.955629 2.522821 1.506778 2.489675 17 C 7.206026 4.760208 4.816027 3.917986 4.687267 18 C 6.633217 4.326844 4.260919 3.671193 4.369728 19 C 10.255746 8.850622 8.895843 8.914800 9.295922 20 C 7.320101 5.282108 5.266086 4.934824 5.509441 21 C 8.286897 6.300909 6.495644 6.139523 6.800094 22 C 9.148723 7.369867 7.558283 7.336716 7.917350 23 C 9.145064 7.562296 7.593541 7.532732 7.960196 24 C 8.277178 6.738958 6.575904 6.594681 6.898079 25 C 7.321376 5.555816 5.328120 5.235169 5.586013 26 C 3.215717 2.513158 1.526414 2.537696 3.014580 27 C 3.559510 3.558106 2.533648 3.638942 3.709018 28 C 4.203053 4.695202 3.807233 4.786414 4.713921 29 C 4.544923 5.062928 4.350433 5.132335 5.146357 30 C 4.277787 4.391417 3.848735 4.417488 4.666097 31 C 3.624523 3.120441 2.562449 3.111044 3.623859 32 H 3.132022 4.458724 5.203086 6.629468 7.602734 33 H 1.080470 2.860839 3.522234 4.816250 5.837535 34 H 4.314654 2.636308 1.923603 2.507394 3.085929 35 H 4.892480 2.763265 2.167298 1.092394 2.154696 36 H 8.133022 5.720630 5.875752 4.954833 5.686194 37 H 8.531561 6.452109 6.782815 6.303152 7.076800 38 H 9.977043 8.222790 8.514553 8.265944 8.897436 39 H 8.526353 7.202897 6.921571 7.071403 7.237191 40 H 6.789461 5.091640 4.624884 4.614215 4.808296 41 H 3.831048 3.789691 2.725284 3.888265 3.866685 42 H 5.368685 6.107094 5.433320 6.184472 6.116198 43 H 4.955904 5.078848 4.697585 5.086524 5.372310 44 H 2.752977 1.090369 2.190306 2.813974 4.237473 45 H 3.313225 1.090257 2.180475 2.757108 4.188031 46 H 6.003753 4.211749 2.779156 2.168126 1.091864 47 H 6.796495 4.717175 3.510914 2.172301 1.092388 48 H 5.804290 4.247830 2.821478 2.173524 1.092387 16 17 18 19 20 16 C 0.000000 17 C 2.433037 0.000000 18 C 2.226423 1.365841 0.000000 19 C 7.734792 6.612858 5.702579 0.000000 20 C 3.596163 2.537092 1.474801 4.227875 0.000000 21 C 4.716566 3.035358 2.503751 3.719689 1.400151 22 C 5.972332 4.411510 3.775466 2.453561 2.420635 23 C 6.315996 5.201982 4.266945 1.435646 2.792231 24 C 5.537502 4.937633 3.764430 2.454420 2.420621 25 C 4.154986 3.755212 2.486667 3.720751 1.399844 26 C 3.867013 6.244300 5.756652 10.283120 6.763289 27 C 4.897964 7.262353 6.586406 10.555613 7.405020 28 C 6.150248 8.550760 7.938084 11.899055 8.786874 29 C 6.584386 8.986870 8.561615 12.925337 9.561071 30 C 5.859674 8.191018 7.946354 12.713014 9.079965 31 C 4.509658 6.823884 6.584138 11.457825 7.739955 32 H 6.783590 7.981177 7.057458 8.770745 7.111558 33 H 5.691895 7.603535 7.167490 11.170744 8.007730 34 H 2.491449 4.248097 3.226364 7.099106 3.816411 35 H 2.118982 4.262969 4.326143 9.789906 5.696904 36 H 3.491934 1.079762 2.207643 6.607487 2.937603 37 H 4.822080 2.755122 2.729042 4.585146 2.160813 38 H 6.859625 5.078263 4.649285 2.674089 3.403872 39 H 6.179325 5.874026 4.633339 2.675731 3.403873 40 H 3.776742 4.020586 2.685496 4.594746 2.150545 41 H 4.932338 7.183447 6.332926 9.816006 6.965576 42 H 7.649922 10.054155 9.640562 13.950142 10.635407 43 H 6.494193 8.735354 8.633218 13.592240 9.841745 44 H 3.343383 5.072054 4.916126 9.737320 6.015528 45 H 2.558548 3.910020 3.465720 7.973588 4.369704 46 H 2.773395 4.812381 4.216794 8.616080 5.123118 47 H 2.701291 4.504190 4.427957 9.488304 5.627510 48 H 3.441904 5.718848 5.421505 10.269776 6.552261 21 22 23 24 25 21 C 0.000000 22 C 1.385486 0.000000 23 C 2.407726 1.399686 0.000000 24 C 2.788797 2.426219 1.399018 0.000000 25 C 2.414391 2.789063 2.407794 1.386012 0.000000 26 C 8.014707 9.055484 9.019227 7.930904 6.726171 27 C 8.714892 9.623568 9.390483 8.190533 7.110748 28 C 10.097027 11.008217 10.756353 9.538333 8.480319 29 C 10.831613 11.842592 11.719573 10.558864 9.419503 30 C 10.284525 11.394453 11.432884 10.366478 9.139435 31 C 8.922619 10.055115 10.150038 9.131976 7.874203 32 H 7.866097 8.284852 7.996714 7.247237 6.774413 33 H 9.003222 9.952722 10.007939 9.122309 8.083144 34 H 5.136606 6.017596 5.849128 4.733284 3.557292 35 H 6.788574 8.057516 8.384753 7.535725 6.163523 36 H 2.941899 4.259943 5.268874 5.276757 4.277265 37 H 1.084512 2.133774 3.386077 3.873054 3.401836 38 H 2.147354 1.083946 2.156932 3.407717 3.872977 39 H 3.872831 3.407914 2.156378 1.084044 2.147802 40 H 3.395414 3.872616 3.391249 2.142969 1.083570 41 H 8.295404 9.089068 8.722725 7.469036 6.491272 42 H 11.911285 12.912326 12.763375 11.583999 10.465209 43 H 10.997468 12.159771 12.283331 11.264918 10.005184 44 H 6.947197 8.096874 8.419471 7.672012 6.451442 45 H 5.291488 6.375957 6.667473 5.964373 4.792434 46 H 6.481159 7.470516 7.343502 6.184616 4.951875 47 H 6.831848 7.991083 8.136408 7.164771 5.847448 48 H 7.856172 8.960737 8.956445 7.844870 6.561147 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.406261 1.385576 0.000000 29 C 2.824443 2.428577 1.385387 0.000000 30 C 2.442849 2.786222 2.381803 1.390216 0.000000 31 C 1.394567 2.378886 2.721221 2.393445 1.384264 32 H 5.589685 5.509706 6.307280 7.100505 7.166098 33 H 3.024895 3.462636 3.840881 3.868534 3.473888 34 H 3.197654 3.612079 4.996797 5.878520 5.635523 35 H 2.746665 4.034900 4.988543 5.035633 4.071636 36 H 7.297120 8.336883 9.619485 10.023652 9.182575 37 H 8.305727 9.144579 10.509451 11.128081 10.457453 38 H 10.024312 10.636744 12.021199 12.824277 12.330263 39 H 8.164052 8.240987 9.539548 10.654545 10.602670 40 H 5.926497 6.197069 7.546648 8.536480 8.347805 41 H 2.145580 1.081624 2.146452 3.403002 3.867742 42 H 3.907467 3.404050 2.146875 1.083230 2.162667 43 H 3.409795 3.869141 3.378530 2.162628 1.083426 44 H 2.747160 3.976077 4.911613 4.976073 4.059093 45 H 3.461503 4.464415 5.686334 6.120037 5.434334 46 H 3.351180 3.719807 4.816945 5.512320 5.268088 47 H 4.017580 4.767639 5.693005 6.004727 5.424458 48 H 2.678230 3.225345 3.981704 4.293120 3.889184 31 32 33 34 35 31 C 0.000000 32 H 6.461870 0.000000 33 H 3.023225 4.162956 0.000000 34 H 4.434270 4.959658 4.882977 0.000000 35 H 2.794724 7.134222 4.742173 3.510123 0.000000 36 H 7.819226 8.795043 8.536404 5.288444 5.208456 37 H 9.076481 8.334605 9.181030 5.670066 6.798290 38 H 10.977748 9.032174 10.785003 7.039849 8.923597 39 H 9.441638 7.287443 9.397653 5.009874 8.075604 40 H 7.138598 6.425180 7.510842 2.772270 5.626752 41 H 3.366587 5.136753 4.017904 3.173023 4.525718 42 H 3.386700 7.865093 4.630532 6.931971 6.042717 43 H 2.135399 7.973217 4.024713 6.556248 4.538643 44 H 2.829150 5.162686 2.725046 3.622036 2.581919 45 H 4.119364 4.591284 3.807780 2.524308 3.080248 46 H 4.266788 7.361166 6.162321 2.650285 3.060700 47 H 4.423942 8.570906 6.765230 3.907474 2.513206 48 H 3.081532 7.832268 5.644980 3.741992 2.474558 36 37 38 39 40 36 H 0.000000 37 H 2.339248 0.000000 38 H 4.726793 2.458795 0.000000 39 H 6.286894 4.957046 4.302242 0.000000 40 H 4.742657 4.297471 4.956538 2.473320 0.000000 41 H 8.259530 8.837367 10.125094 7.415505 5.531921 42 H 11.086499 12.211259 13.897881 11.640758 9.563180 43 H 9.676273 11.085171 13.062723 11.554879 9.256546 44 H 5.963536 6.949444 8.891429 8.199540 6.039506 45 H 4.820299 5.403538 7.191298 6.538781 4.501675 46 H 5.822176 6.915463 8.497307 6.407455 4.065152 47 H 5.394750 7.019331 8.924791 7.577557 5.177112 48 H 6.715779 8.133909 9.950636 8.108962 5.720352 41 42 43 44 45 41 H 0.000000 42 H 4.287431 0.000000 43 H 4.950739 2.520073 0.000000 44 H 4.452935 5.972301 4.544885 0.000000 45 H 4.528593 7.174909 6.093000 1.771786 0.000000 46 H 3.568363 6.475433 6.095512 4.763548 4.389748 47 H 4.946739 6.926481 5.995698 4.919403 4.843787 48 H 3.584226 5.196401 4.583306 4.442498 4.751492 46 47 48 46 H 0.000000 47 H 1.776535 0.000000 48 H 1.774198 1.771550 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337176 0.0731678 0.0652870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8423424954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7999003507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.016173 0.002910 -0.004686 Rot= 1.000000 -0.000101 0.000297 -0.000342 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3648 3512. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3677 3516. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98766587 A.U. after 10 cycles NFock= 10 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 -0.000026069 0.000333569 -0.000148618 2 9 0.000050292 0.000767962 0.000075941 3 9 -0.000342683 0.000071123 0.000156378 4 8 -0.000447957 -0.000159445 0.000376993 5 7 0.000627139 -0.000259203 0.000598212 6 7 -0.000307156 -0.000995923 0.000691626 7 7 -0.000349862 0.000385129 -0.000518147 8 7 -0.000036959 -0.000069614 -0.000340582 9 7 -0.000119728 0.000176189 -0.000299370 10 6 -0.001694759 0.000104313 -0.000903464 11 6 0.001026039 0.000418712 0.000256856 12 6 0.000899391 0.000077597 -0.000163832 13 6 -0.000360342 -0.000119716 -0.000044066 14 6 0.000004182 0.000009897 0.000421324 15 6 0.000066084 -0.000026729 0.000129845 16 6 -0.000231086 -0.000432833 -0.000026280 17 6 0.000027149 -0.000052033 -0.000193540 18 6 0.000399644 -0.000103180 -0.000019289 19 6 0.000196971 -0.000344782 0.000615148 20 6 0.000205276 -0.000039739 0.000007996 21 6 0.000209827 -0.000166569 -0.000453585 22 6 0.000269570 -0.000083867 -0.000393753 23 6 0.000091151 0.000054158 -0.000055186 24 6 -0.000401484 0.000123486 0.000351815 25 6 -0.000397718 0.000163148 0.000152126 26 6 -0.000140622 -0.000544824 -0.000159599 27 6 0.000040909 0.000123514 0.000208517 28 6 0.000275537 0.000028334 -0.000106088 29 6 0.000140814 -0.000132399 -0.000061164 30 6 -0.000025262 -0.000055029 0.000137707 31 6 0.000133415 0.000206188 -0.000012713 32 1 -0.000166029 -0.000037115 -0.000076502 33 1 0.000105349 0.000036479 -0.000199086 34 1 0.000272811 0.000435799 0.000097309 35 1 0.000188712 -0.000215076 0.000196573 36 1 0.000039847 -0.000011432 -0.000067470 37 1 -0.000070418 0.000083489 -0.000054964 38 1 0.000167313 -0.000065227 0.000013433 39 1 0.000004616 0.000009112 0.000149995 40 1 -0.000102508 0.000071530 0.000000509 41 1 0.000022703 -0.000014163 0.000117651 42 1 0.000050505 -0.000024690 0.000044105 43 1 -0.000050234 -0.000001907 0.000037591 44 1 -0.000304876 0.000319066 -0.000501215 45 1 0.000112942 0.000030437 0.000044035 46 1 -0.000052071 0.000019941 -0.000108143 47 1 -0.000099813 -0.000107904 -0.000008700 48 1 0.000099450 0.000014226 0.000033671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694759 RMS 0.000316180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001385132 RMS 0.000317871 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= 2.25D-05 DEPred=-9.58D-05 R=-2.35D-01 Trust test=-2.35D-01 RLast= 1.20D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00231 0.00267 0.00299 0.00607 0.00748 Eigenvalues --- 0.01050 0.01104 0.01243 0.01409 0.01542 Eigenvalues --- 0.01610 0.01681 0.01706 0.01739 0.01797 Eigenvalues --- 0.02027 0.02100 0.02108 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02198 0.02206 0.02216 Eigenvalues --- 0.02220 0.02225 0.02242 0.02251 0.02259 Eigenvalues --- 0.02262 0.02272 0.02277 0.02373 0.02457 Eigenvalues --- 0.02509 0.02541 0.02605 0.04179 0.04529 Eigenvalues --- 0.04741 0.05362 0.05402 0.05574 0.05611 Eigenvalues --- 0.05804 0.06392 0.07363 0.09473 0.12576 Eigenvalues --- 0.15010 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16046 0.16767 Eigenvalues --- 0.17334 0.17648 0.19389 0.21948 0.22110 Eigenvalues --- 0.22400 0.22725 0.23323 0.23512 0.23714 Eigenvalues --- 0.23758 0.24466 0.24652 0.24865 0.24973 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26105 0.27093 0.28317 0.28808 0.28953 Eigenvalues --- 0.30709 0.31492 0.32939 0.33588 0.34501 Eigenvalues --- 0.34539 0.34617 0.34631 0.34857 0.34896 Eigenvalues --- 0.35217 0.35404 0.35503 0.35508 0.35555 Eigenvalues --- 0.35569 0.35614 0.35802 0.35902 0.36022 Eigenvalues --- 0.36103 0.38626 0.40148 0.41960 0.42592 Eigenvalues --- 0.43159 0.43286 0.44576 0.45835 0.46249 Eigenvalues --- 0.46779 0.46813 0.46961 0.47144 0.47524 Eigenvalues --- 0.47930 0.48141 0.48320 0.49704 0.51901 Eigenvalues --- 0.52228 0.53626 0.54016 0.56077 0.59587 Eigenvalues --- 0.62665 0.64398 1.28285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.80415417D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41932 0.49324 0.08743 Iteration 1 RMS(Cart)= 0.05621898 RMS(Int)= 0.00032818 Iteration 2 RMS(Cart)= 0.00091990 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27979 -0.00029 0.00087 -0.00193 -0.00106 3.27874 R2 3.24756 0.00021 0.00037 -0.00046 -0.00009 3.24747 R3 2.56178 0.00017 0.00059 -0.00098 -0.00039 2.56139 R4 2.53763 -0.00038 -0.00172 0.00298 0.00125 2.53889 R5 2.65080 -0.00021 -0.00144 0.00252 0.00107 2.65188 R6 1.83797 -0.00015 -0.00121 0.00219 0.00098 1.83895 R7 2.55595 -0.00092 -0.00026 -0.00007 -0.00034 2.55562 R8 2.54220 0.00057 0.00112 -0.00170 -0.00058 2.54163 R9 2.73356 -0.00082 -0.00193 0.00291 0.00098 2.73454 R10 2.49388 -0.00003 -0.00013 0.00023 0.00009 2.49398 R11 2.56939 -0.00005 -0.00012 0.00016 0.00004 2.56943 R12 2.49515 -0.00139 -0.00142 0.00186 0.00044 2.49559 R13 2.46049 -0.00014 -0.00060 0.00107 0.00046 2.46095 R14 2.60742 -0.00031 -0.00034 0.00042 0.00008 2.60750 R15 2.19132 -0.00034 -0.00023 0.00034 0.00011 2.19143 R16 2.04225 -0.00018 -0.00012 0.00004 -0.00008 2.04217 R17 2.04179 0.00009 0.00022 -0.00033 -0.00011 2.04168 R18 2.93701 -0.00043 -0.00037 0.00023 -0.00014 2.93686 R19 2.06050 0.00053 0.00051 -0.00045 0.00006 2.06056 R20 2.06029 0.00002 0.00038 -0.00070 -0.00032 2.05997 R21 2.95634 -0.00002 -0.00068 0.00134 0.00067 2.95701 R22 2.88450 -0.00026 0.00045 -0.00120 -0.00075 2.88376 R23 2.90139 0.00005 -0.00005 0.00016 0.00010 2.90149 R24 2.84740 -0.00063 -0.00100 0.00130 0.00031 2.84770 R25 2.06433 -0.00032 0.00014 -0.00053 -0.00039 2.06394 R26 2.06332 -0.00007 -0.00011 0.00013 0.00002 2.06335 R27 2.06431 0.00014 0.00016 -0.00016 0.00000 2.06432 R28 2.06431 -0.00003 0.00000 -0.00004 -0.00003 2.06428 R29 2.58107 0.00018 0.00014 -0.00016 -0.00002 2.58104 R30 2.04045 -0.00007 -0.00006 0.00003 -0.00002 2.04043 R31 2.78697 0.00007 -0.00016 0.00036 0.00020 2.78717 R32 2.71298 0.00031 0.00032 -0.00034 -0.00001 2.71296 R33 2.64590 -0.00040 -0.00048 0.00059 0.00011 2.64602 R34 2.64532 -0.00056 -0.00053 0.00057 0.00004 2.64537 R35 2.61819 0.00020 -0.00007 0.00027 0.00020 2.61839 R36 2.04943 0.00007 0.00021 -0.00033 -0.00011 2.04932 R37 2.64502 -0.00049 -0.00034 0.00027 -0.00007 2.64495 R38 2.04836 -0.00001 0.00010 -0.00019 -0.00010 2.04826 R39 2.64376 -0.00033 -0.00030 0.00031 0.00001 2.64377 R40 2.61918 0.00023 -0.00003 0.00023 0.00020 2.61938 R41 2.04855 -0.00005 0.00007 -0.00018 -0.00011 2.04844 R42 2.04765 -0.00002 0.00005 -0.00011 -0.00006 2.04759 R43 2.63381 -0.00019 -0.00007 -0.00001 -0.00009 2.63372 R44 2.63535 0.00031 0.00013 -0.00003 0.00010 2.63545 R45 2.61836 -0.00013 0.00018 -0.00045 -0.00026 2.61810 R46 2.04397 0.00007 -0.00002 0.00011 0.00009 2.04406 R47 2.61800 -0.00018 0.00009 -0.00030 -0.00021 2.61779 R48 2.62713 0.00013 -0.00003 0.00016 0.00013 2.62725 R49 2.04701 -0.00004 0.00000 -0.00005 -0.00005 2.04696 R50 2.61588 -0.00010 -0.00014 0.00020 0.00006 2.61594 R51 2.04738 0.00002 0.00006 -0.00009 -0.00003 2.04735 A1 1.56309 -0.00039 -0.00069 0.00083 0.00014 1.56323 A2 1.86321 0.00007 0.00243 -0.00435 -0.00192 1.86129 A3 1.91143 0.00068 -0.00008 0.00109 0.00101 1.91244 A4 2.10779 -0.00028 -0.00112 0.00164 0.00051 2.10831 A5 2.26151 -0.00040 0.00102 -0.00238 -0.00136 2.26014 A6 1.78971 -0.00135 -0.00041 -0.00112 -0.00153 1.78818 A7 1.78709 -0.00081 0.00006 -0.00141 -0.00135 1.78574 A8 1.95834 0.00000 -0.00024 0.00048 0.00024 1.95858 A9 2.00766 0.00134 0.00042 0.00123 0.00166 2.00931 A10 2.12382 -0.00069 -0.00012 -0.00083 -0.00096 2.12286 A11 2.15169 -0.00064 -0.00029 -0.00041 -0.00070 2.15099 A12 1.92887 0.00015 -0.00001 0.00021 0.00021 1.92908 A13 2.14347 0.00009 -0.00016 0.00056 0.00040 2.14387 A14 2.21082 -0.00023 0.00017 -0.00080 -0.00062 2.21020 A15 1.95455 0.00010 -0.00076 0.00150 0.00074 1.95529 A16 1.90633 -0.00008 0.00101 -0.00266 -0.00165 1.90468 A17 1.85627 -0.00003 -0.00004 0.00036 0.00031 1.85658 A18 1.93050 -0.00025 -0.00167 0.00212 0.00045 1.93094 A19 1.91710 0.00012 0.00102 -0.00121 -0.00019 1.91691 A20 1.89690 0.00016 0.00055 -0.00023 0.00032 1.89722 A21 1.91613 0.00021 0.00081 -0.00158 -0.00078 1.91536 A22 1.92878 -0.00056 -0.00218 0.00346 0.00128 1.93006 A23 1.86827 0.00008 0.00004 -0.00066 -0.00062 1.86765 A24 1.91557 0.00048 0.00031 0.00077 0.00108 1.91665 A25 1.90816 -0.00089 -0.00115 0.00041 -0.00074 1.90742 A26 1.92635 0.00067 0.00216 -0.00247 -0.00030 1.92604 A27 1.94247 0.00020 -0.00068 0.00092 0.00024 1.94271 A28 1.92763 -0.00011 -0.00271 0.00465 0.00195 1.92958 A29 1.88502 0.00000 0.00133 -0.00194 -0.00061 1.88441 A30 1.91718 -0.00041 -0.00037 -0.00078 -0.00115 1.91603 A31 1.90241 -0.00003 0.00132 -0.00241 -0.00109 1.90132 A32 1.88786 0.00037 0.00124 -0.00059 0.00065 1.88851 A33 1.92132 0.00010 -0.00085 0.00173 0.00088 1.92220 A34 1.92654 0.00008 0.00074 -0.00110 -0.00036 1.92617 A35 1.92823 -0.00008 -0.00006 -0.00011 -0.00017 1.92806 A36 1.89973 -0.00005 0.00032 -0.00058 -0.00026 1.89947 A37 1.89606 -0.00007 -0.00049 0.00060 0.00010 1.89617 A38 1.89125 0.00002 0.00035 -0.00055 -0.00020 1.89105 A39 1.98389 0.00040 0.00058 -0.00067 -0.00009 1.98380 A40 2.14079 0.00063 -0.00046 0.00158 0.00112 2.14191 A41 2.15841 -0.00104 -0.00008 -0.00105 -0.00113 2.15728 A42 1.92546 0.00027 0.00020 0.00005 0.00025 1.92571 A43 2.11206 -0.00013 0.00056 -0.00122 -0.00066 2.11140 A44 2.24541 -0.00015 -0.00076 0.00118 0.00042 2.24583 A45 1.99390 -0.00029 0.00015 -0.00071 -0.00056 1.99334 A46 2.08142 0.00016 -0.00016 0.00053 0.00037 2.08179 A47 2.20782 0.00013 0.00000 0.00019 0.00019 2.20801 A48 2.11362 0.00010 0.00044 -0.00068 -0.00024 2.11337 A49 2.09004 0.00014 -0.00006 0.00031 0.00025 2.09029 A50 2.07952 -0.00023 -0.00038 0.00037 -0.00001 2.07952 A51 2.10622 0.00015 0.00023 -0.00021 0.00002 2.10623 A52 2.09974 -0.00017 -0.00065 0.00090 0.00025 2.09999 A53 2.07707 0.00002 0.00041 -0.00066 -0.00026 2.07681 A54 2.08822 0.00018 0.00055 -0.00077 -0.00022 2.08799 A55 2.10011 0.00010 0.00060 -0.00085 -0.00025 2.09985 A56 2.09482 -0.00027 -0.00115 0.00163 0.00048 2.09530 A57 2.09161 0.00012 0.00039 -0.00055 -0.00016 2.09145 A58 2.09363 0.00029 0.00078 -0.00105 -0.00027 2.09336 A59 2.09793 -0.00041 -0.00117 0.00160 0.00043 2.09836 A60 2.08849 0.00027 0.00088 -0.00124 -0.00036 2.08813 A61 2.09476 -0.00028 -0.00117 0.00168 0.00051 2.09527 A62 2.09993 0.00000 0.00029 -0.00044 -0.00015 2.09978 A63 2.10592 0.00004 -0.00012 0.00027 0.00015 2.10607 A64 2.08465 -0.00015 -0.00087 0.00135 0.00047 2.08512 A65 2.09260 0.00011 0.00100 -0.00162 -0.00062 2.09198 A66 2.09968 -0.00099 -0.00077 0.00009 -0.00067 2.09901 A67 2.13911 0.00090 0.00053 0.00004 0.00058 2.13969 A68 2.04403 0.00008 0.00011 -0.00008 0.00003 2.04406 A69 2.09337 0.00007 0.00031 -0.00050 -0.00019 2.09318 A70 2.08810 -0.00013 -0.00068 0.00103 0.00035 2.08846 A71 2.10167 0.00006 0.00036 -0.00051 -0.00015 2.10153 A72 2.07040 0.00006 0.00070 -0.00120 -0.00050 2.06990 A73 2.07595 -0.00004 -0.00005 0.00006 0.00000 2.07596 A74 2.13683 -0.00002 -0.00065 0.00114 0.00050 2.13733 A75 2.06320 0.00002 0.00044 -0.00081 -0.00037 2.06283 A76 2.10044 -0.00007 -0.00097 0.00167 0.00071 2.10115 A77 2.11955 0.00004 0.00052 -0.00086 -0.00034 2.11920 A78 2.08103 0.00008 0.00003 0.00008 0.00011 2.08113 A79 2.11920 0.00002 0.00054 -0.00094 -0.00040 2.11880 A80 2.08295 -0.00010 -0.00056 0.00085 0.00029 2.08325 A81 2.08389 0.00053 0.00064 -0.00056 0.00008 2.08397 A82 2.05136 -0.00030 -0.00042 0.00039 -0.00003 2.05133 A83 2.14790 -0.00023 -0.00023 0.00016 -0.00007 2.14783 A84 3.13725 0.00027 0.00267 0.00010 0.00277 3.14002 A85 3.14572 -0.00014 -0.00264 0.00248 -0.00016 3.14555 D1 0.00198 -0.00007 -0.00270 0.00421 0.00151 0.00350 D2 3.12964 -0.00015 0.00232 -0.00726 -0.00494 3.12470 D3 0.00639 0.00007 0.00180 -0.00243 -0.00062 0.00577 D4 -3.11247 0.00004 0.00195 -0.00311 -0.00116 -3.11363 D5 1.21977 0.00013 -0.01694 0.02710 0.01016 1.22993 D6 -0.89564 -0.00024 -0.01645 0.02494 0.00849 -0.88715 D7 -2.99399 -0.00078 -0.01785 0.02635 0.00850 -2.98549 D8 0.00589 0.00006 0.00087 -0.00086 0.00001 0.00590 D9 3.07911 0.00004 -0.00154 0.00379 0.00225 3.08136 D10 -0.00767 -0.00006 -0.00072 0.00058 -0.00014 -0.00781 D11 3.14129 -0.00009 -0.00280 0.00412 0.00132 -3.14057 D12 -3.07303 -0.00005 0.00210 -0.00484 -0.00274 -3.07577 D13 0.07594 -0.00008 0.00002 -0.00130 -0.00128 0.07466 D14 -1.60397 -0.00018 -0.00562 0.00949 0.00388 -1.60009 D15 2.53462 0.00014 -0.00369 0.00766 0.00397 2.53859 D16 0.49041 0.00001 -0.00483 0.00910 0.00427 0.49468 D17 1.45398 -0.00016 -0.00865 0.01539 0.00674 1.46072 D18 -0.69062 0.00016 -0.00672 0.01356 0.00683 -0.68378 D19 -2.73483 0.00003 -0.00786 0.01499 0.00713 -2.72770 D20 -0.00243 -0.00005 -0.00078 0.00090 0.00012 -0.00231 D21 3.13159 0.00000 -0.00027 0.00052 0.00026 3.13184 D22 -0.00196 0.00001 0.00037 -0.00057 -0.00019 -0.00216 D23 -3.13584 -0.00003 -0.00015 -0.00018 -0.00033 -3.13617 D24 0.00569 0.00003 0.00022 -0.00003 0.00019 0.00588 D25 3.13956 0.00006 0.00240 -0.00374 -0.00134 3.13822 D26 -0.00980 0.00006 0.00280 -0.00476 -0.00196 -0.01176 D27 -3.13729 0.00012 -0.00228 0.00682 0.00454 -3.13276 D28 0.01510 -0.00001 -0.00138 0.00285 0.00148 0.01658 D29 -3.13717 -0.00003 -0.00190 0.00325 0.00135 -3.13582 D30 0.93375 0.00012 0.00487 -0.00614 -0.00127 0.93248 D31 3.05708 -0.00013 0.00289 -0.00236 0.00052 3.05760 D32 -1.11088 0.00043 0.00502 -0.00466 0.00036 -1.11052 D33 3.06459 -0.00010 0.00445 -0.00700 -0.00255 3.06204 D34 -1.09527 -0.00035 0.00247 -0.00323 -0.00076 -1.09603 D35 1.01997 0.00021 0.00460 -0.00553 -0.00092 1.01904 D36 -1.12471 0.00002 0.00473 -0.00673 -0.00199 -1.12671 D37 0.99862 -0.00024 0.00275 -0.00295 -0.00021 0.99841 D38 3.11385 0.00032 0.00488 -0.00525 -0.00037 3.11348 D39 -1.01592 -0.00018 -0.00723 -0.03538 -0.04261 -1.05853 D40 1.11842 -0.00063 -0.01004 -0.03251 -0.04255 1.07587 D41 -3.10351 -0.00025 -0.00929 -0.03174 -0.04103 3.13865 D42 -3.13166 -0.00039 -0.00704 -0.03614 -0.04318 3.10835 D43 -0.99732 -0.00084 -0.00985 -0.03327 -0.04312 -1.04044 D44 1.06394 -0.00047 -0.00910 -0.03250 -0.04160 1.02234 D45 1.04727 -0.00001 -0.00719 -0.03558 -0.04277 1.00451 D46 -3.10157 -0.00047 -0.01000 -0.03271 -0.04271 3.13891 D47 -1.04032 -0.00009 -0.00925 -0.03194 -0.04119 -1.08151 D48 -0.05507 0.00031 0.01527 0.00289 0.01816 -0.03691 D49 3.11626 0.00061 0.02001 0.00047 0.02048 3.13674 D50 2.01952 0.00012 0.01563 0.00086 0.01649 2.03601 D51 -1.09234 0.00042 0.02037 -0.00156 0.01881 -1.07353 D52 -2.15498 0.00056 0.01664 0.00052 0.01716 -2.13782 D53 1.01635 0.00086 0.02138 -0.00190 0.01948 1.03583 D54 1.00794 -0.00016 -0.00419 0.00763 0.00343 1.01138 D55 3.10554 -0.00011 -0.00387 0.00731 0.00345 3.10899 D56 -1.08617 -0.00009 -0.00299 0.00584 0.00285 -1.08332 D57 -1.13242 0.00013 -0.00004 0.00164 0.00160 -1.13082 D58 0.96518 0.00017 0.00028 0.00133 0.00161 0.96679 D59 3.05665 0.00020 0.00116 -0.00014 0.00101 3.05766 D60 3.08518 -0.00006 -0.00212 0.00425 0.00213 3.08731 D61 -1.10041 -0.00001 -0.00180 0.00394 0.00214 -1.09827 D62 0.99106 0.00001 -0.00092 0.00247 0.00155 0.99261 D63 2.38147 -0.00004 -0.00395 0.00212 -0.00182 2.37965 D64 -0.77546 -0.00010 0.00158 -0.01050 -0.00891 -0.78437 D65 -1.75260 -0.00013 -0.00687 0.00588 -0.00099 -1.75359 D66 1.37366 -0.00020 -0.00134 -0.00673 -0.00808 1.36558 D67 0.32196 -0.00019 -0.00475 0.00217 -0.00258 0.31938 D68 -2.83497 -0.00025 0.00078 -0.01045 -0.00967 -2.84464 D69 -0.01331 -0.00005 -0.00067 0.00036 -0.00031 -0.01362 D70 3.13988 -0.00003 -0.00010 -0.00008 -0.00018 3.13970 D71 3.10334 -0.00001 -0.00080 0.00106 0.00026 3.10360 D72 -0.02666 0.00001 -0.00024 0.00063 0.00039 -0.02627 D73 2.82572 0.00003 -0.00086 0.00236 0.00150 2.82722 D74 -0.31455 0.00002 -0.00133 0.00304 0.00171 -0.31283 D75 -0.32799 0.00001 -0.00145 0.00281 0.00136 -0.32663 D76 2.81493 0.00000 -0.00192 0.00349 0.00157 2.81650 D77 3.13025 -0.00001 -0.00093 0.00161 0.00068 3.13093 D78 -0.03055 -0.00003 -0.00177 0.00282 0.00105 -0.02950 D79 -0.01266 0.00000 -0.00046 0.00093 0.00047 -0.01219 D80 3.10972 -0.00002 -0.00130 0.00214 0.00084 3.11056 D81 -3.13409 0.00001 0.00100 -0.00163 -0.00063 -3.13472 D82 0.00184 0.00002 0.00131 -0.00212 -0.00081 0.00102 D83 0.00881 0.00000 0.00053 -0.00096 -0.00043 0.00838 D84 -3.13846 0.00001 0.00085 -0.00145 -0.00061 -3.13906 D85 0.00764 -0.00001 -0.00006 -0.00005 -0.00012 0.00753 D86 3.13928 -0.00001 -0.00019 0.00015 -0.00004 3.13924 D87 -3.11499 0.00001 0.00078 -0.00126 -0.00049 -3.11547 D88 0.01665 0.00001 0.00065 -0.00106 -0.00041 0.01624 D89 3.13930 0.00001 0.00068 -0.00107 -0.00039 3.13891 D90 0.00133 0.00001 0.00052 -0.00082 -0.00029 0.00104 D91 0.00763 0.00001 0.00080 -0.00126 -0.00046 0.00717 D92 -3.13034 0.00001 0.00064 -0.00100 -0.00036 -3.13070 D93 3.14009 -0.00001 -0.00061 0.00105 0.00044 3.14053 D94 0.00136 -0.00002 -0.00083 0.00127 0.00045 0.00181 D95 -0.00513 0.00000 -0.00045 0.00079 0.00034 -0.00479 D96 3.13932 -0.00002 -0.00067 0.00102 0.00035 3.13967 D97 -0.00001 0.00000 -0.00008 0.00011 0.00002 0.00002 D98 -3.13590 -0.00001 -0.00039 0.00059 0.00020 -3.13570 D99 3.13871 0.00001 0.00014 -0.00012 0.00002 3.13873 D100 0.00282 0.00000 -0.00017 0.00036 0.00019 0.00301 D101 -3.10846 0.00004 0.00164 -0.00125 0.00039 -3.10807 D102 0.02413 0.00012 0.00106 0.00096 0.00202 0.02614 D103 0.00498 -0.00023 -0.00284 0.00104 -0.00179 0.00319 D104 3.13757 -0.00016 -0.00342 0.00325 -0.00017 3.13740 D105 -0.02626 0.00026 -0.00038 0.00311 0.00273 -0.02353 D106 3.10654 -0.00009 -0.00216 0.00183 -0.00032 3.10623 D107 -3.13901 0.00057 0.00424 0.00076 0.00500 -3.13402 D108 -0.00621 0.00022 0.00246 -0.00052 0.00194 -0.00426 D109 3.13873 0.00010 0.00127 -0.00070 0.00058 3.13930 D110 -0.00055 0.00008 0.00140 -0.00104 0.00036 -0.00019 D111 0.00621 0.00002 0.00187 -0.00293 -0.00106 0.00515 D112 -3.13307 0.00001 0.00199 -0.00327 -0.00127 -3.13434 D113 3.14093 0.00008 0.00073 0.00009 0.00082 -3.14143 D114 -0.00019 -0.00005 -0.00048 0.00029 -0.00019 -0.00038 D115 -0.00298 0.00010 0.00060 0.00043 0.00103 -0.00195 D116 3.13909 -0.00003 -0.00061 0.00063 0.00002 3.13911 D117 0.00187 -0.00011 -0.00103 0.00013 -0.00091 0.00096 D118 -3.13970 -0.00019 -0.00136 -0.00049 -0.00185 -3.14155 D119 -3.14020 0.00002 0.00019 -0.00008 0.00011 -3.14010 D120 0.00141 -0.00006 -0.00013 -0.00070 -0.00083 0.00059 D121 3.13576 -0.00039 -0.00227 -0.00132 -0.00359 3.13217 D122 0.00280 -0.00005 -0.00052 -0.00007 -0.00059 0.00220 D123 -0.00586 -0.00031 -0.00195 -0.00072 -0.00267 -0.00853 D124 -3.13882 0.00003 -0.00020 0.00053 0.00033 -3.13849 Item Value Threshold Converged? Maximum Force 0.001385 0.000002 NO RMS Force 0.000318 0.000001 NO Maximum Displacement 0.217166 0.000006 NO RMS Displacement 0.056343 0.000004 NO Predicted change in Energy=-1.038599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993011 7.915954 6.681232 2 9 0 -2.026200 10.791977 2.814127 3 9 0 2.415932 9.466203 0.006717 4 8 0 1.070129 8.417027 4.479059 5 7 0 1.113655 11.187300 5.083911 6 7 0 2.122065 10.934202 5.948761 7 7 0 2.730063 12.531042 4.467283 8 7 0 -0.507350 7.363093 6.491869 9 7 0 3.791646 4.261613 11.973616 10 6 0 3.063398 11.763484 5.538957 11 6 0 1.497216 12.134209 4.209160 12 6 0 -0.114417 10.423544 5.133785 13 6 0 -0.069388 9.185409 4.195551 14 6 0 -1.368099 8.332326 4.380310 15 6 0 -1.380981 7.123482 3.433740 16 6 0 -1.495186 7.864230 5.807054 17 6 0 -2.207324 7.221519 8.042721 18 6 0 -0.887449 7.002209 7.768278 19 6 0 3.002823 4.729537 11.263966 20 6 0 0.114489 6.423025 8.682621 21 6 0 -0.103325 6.387970 10.065342 22 6 0 0.838179 5.830465 10.915412 23 6 0 2.022932 5.305199 10.386763 24 6 0 2.256739 5.343508 9.007947 25 6 0 1.305857 5.899602 8.166580 26 6 0 0.056669 9.653731 2.748653 27 6 0 1.187810 9.329967 2.001583 28 6 0 1.313237 9.792223 0.701573 29 6 0 0.346731 10.577953 0.095368 30 6 0 -0.787890 10.906070 0.828757 31 6 0 -0.911405 10.442071 2.127111 32 1 0 4.022139 11.821883 6.034190 33 1 0 0.853464 12.500354 3.422516 34 1 0 0.918828 8.003856 5.347034 35 1 0 -2.225215 8.969858 4.152755 36 1 0 -2.754862 6.998059 8.946118 37 1 0 -1.006494 6.813946 10.488267 38 1 0 0.664449 5.808421 11.985066 39 1 0 3.176087 4.937476 8.601792 40 1 0 1.480837 5.926181 7.097593 41 1 0 1.966416 8.723753 2.444629 42 1 0 0.480443 10.923020 -0.922662 43 1 0 -1.576075 11.517387 0.405871 44 1 0 -0.950207 11.073351 4.872675 45 1 0 -0.233172 10.099785 6.167889 46 1 0 -0.501087 6.500735 3.607419 47 1 0 -2.277329 6.521221 3.598542 48 1 0 -1.375132 7.453577 2.392455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915357 0.000000 3 F 8.729781 5.419572 0.000000 4 O 4.648628 4.242599 4.786836 0.000000 5 N 5.487972 3.894469 5.516883 2.835869 0.000000 6 N 5.984173 5.201371 6.127745 3.098832 1.352374 7 N 7.678162 5.327223 5.421122 4.436287 2.190581 8 N 2.553433 5.252613 7.417941 2.765976 4.385723 9 N 9.348535 12.664487 13.122005 8.991246 10.129404 10 C 7.265560 5.854275 6.025146 4.036741 2.083400 11 C 6.638294 4.020219 5.061899 3.751359 1.344971 12 C 4.119333 3.028444 5.797067 2.420316 1.447056 13 C 4.041991 2.884182 4.878728 1.403313 2.489246 14 C 2.847446 2.989300 5.893460 2.441696 3.847731 15 C 3.711179 3.775988 5.625778 2.962076 5.045878 16 C 1.735033 4.220343 7.176843 2.941088 4.286232 17 C 1.718487 6.333970 9.538892 4.987046 5.959100 18 C 2.539683 6.340561 8.787799 4.080782 5.359592 19 C 8.191748 11.551798 12.227269 7.960392 9.135904 20 C 3.986345 7.622959 9.477809 4.749654 6.053706 21 C 4.705021 8.699015 10.816566 6.058104 7.023479 22 C 6.079108 9.922303 11.606357 6.940514 7.923255 23 C 6.760672 10.190438 11.189895 6.744795 7.971583 24 C 6.292134 9.294772 9.901722 5.600481 7.131242 25 C 4.975158 7.980395 8.974200 4.471108 6.123687 26 C 5.271204 2.374496 3.622085 2.356023 2.987052 27 C 6.432558 3.623198 2.346558 2.642952 3.599434 28 C 7.603977 4.076055 1.343522 4.027365 4.603364 29 C 7.849440 3.615004 2.350625 4.940613 5.083802 30 C 6.932158 2.342674 3.607415 4.792941 4.669186 31 C 5.608419 1.355431 4.064426 3.682247 3.660451 32 H 8.055264 6.929063 6.667800 4.767163 3.124901 33 H 6.814053 3.403109 4.828566 4.223362 2.133552 34 H 4.134040 4.781467 5.735744 0.973130 3.200235 35 H 2.844894 2.269725 6.243094 3.357289 4.114869 36 H 2.455393 7.247489 10.617991 6.049682 6.887076 37 H 4.433304 8.703848 11.340650 6.556890 7.268309 38 H 6.778596 10.778754 12.646260 7.956729 8.761282 39 H 7.114608 9.738380 9.744871 5.791308 7.462534 40 H 4.914048 7.370438 7.980393 3.637267 5.645273 41 H 6.572462 4.511658 2.587800 2.244175 3.709727 42 H 8.884060 4.501558 2.594644 5.983839 6.045636 43 H 7.372800 2.555098 4.505862 5.762421 5.406261 44 H 4.172898 2.339776 6.131179 3.360469 2.077771 45 H 3.556592 3.865463 6.736410 2.717060 2.042459 46 H 4.202482 4.622774 5.501641 2.626909 5.172167 47 H 3.458389 4.349452 6.603092 3.946500 5.956289 48 H 4.607053 3.427333 4.910659 3.355809 5.232464 6 7 8 9 10 6 N 0.000000 7 N 2.261490 0.000000 8 N 4.467841 6.425534 0.000000 9 N 9.143841 11.218532 7.625621 0.000000 10 C 1.319757 1.359685 5.746453 9.910260 0.000000 11 C 2.203784 1.320611 5.656200 11.292872 2.087756 12 C 2.434503 3.602338 3.371224 10.000501 3.472479 13 C 3.306734 4.370815 2.964072 9.982467 4.273823 14 C 4.627206 5.867854 2.477698 10.042508 5.723065 15 C 5.754845 6.870997 3.189483 10.386330 6.761218 16 C 4.746506 6.436370 1.302279 8.885715 6.004728 17 C 6.075548 8.084094 2.305449 7.758906 7.394511 18 C 5.275261 7.385861 1.379830 6.862191 6.576382 19 C 8.217360 10.350496 6.483043 1.159654 9.069498 20 C 5.644028 7.868809 2.463697 5.387378 6.862884 21 C 6.524325 8.780870 3.726098 4.830497 7.707947 22 C 7.236305 9.489748 4.871050 3.507715 8.310149 23 C 7.168777 9.367661 5.080103 2.595289 8.142066 24 C 6.374372 8.514829 4.248477 3.510218 7.341708 25 C 5.561664 7.725875 2.869527 4.832771 6.661716 26 C 4.018228 4.287148 4.424569 11.319229 4.612729 27 C 4.361951 4.324939 5.186987 11.485191 4.685387 28 C 5.430589 4.867145 6.537793 12.798012 5.509013 29 C 6.127066 5.348689 7.209716 13.887274 6.198260 30 C 5.889234 5.315581 6.685973 13.759683 6.144393 31 C 4.903993 4.806298 5.356723 12.540750 5.402397 32 H 2.098943 2.151177 6.372327 9.617048 1.080671 33 H 3.231733 2.148047 6.137116 12.232379 3.147398 34 H 3.224404 4.954790 1.937836 8.134437 4.332530 35 H 5.097364 6.110297 3.317260 10.933255 6.139652 36 H 6.947071 8.986560 3.347820 7.714315 8.256524 37 H 6.882696 9.104905 4.064714 5.634076 8.096766 38 H 8.052034 10.294535 5.827978 3.488855 9.097805 39 H 6.641555 8.657675 4.889080 3.493552 7.482515 40 H 5.177959 7.218260 2.526758 5.646789 6.245634 41 H 4.145993 4.378326 4.934680 10.679128 4.474171 42 H 7.064807 6.057890 8.283966 14.887995 7.009319 43 H 6.688794 6.005446 7.445784 14.672131 6.923427 44 H 3.258248 3.979145 4.072336 10.922834 4.126651 45 H 2.508268 4.193308 2.769408 9.164599 3.745774 46 H 5.658484 6.895238 3.010608 9.666152 6.643262 47 H 6.659774 7.870618 3.494699 10.586792 7.731099 48 H 6.082142 6.851145 4.191233 11.343848 6.940917 11 12 13 14 15 11 C 0.000000 12 C 2.525602 0.000000 13 C 3.339140 1.554121 0.000000 14 C 4.763784 2.551987 1.564780 0.000000 15 C 5.830324 3.922340 2.559721 1.535403 0.000000 16 C 5.453482 2.984947 2.524947 1.506939 2.488849 17 C 7.249437 4.805740 4.819580 3.918093 4.683498 18 C 6.685161 4.386760 4.266142 3.671317 4.364230 19 C 10.337616 8.928495 8.902571 8.914582 9.287688 20 C 7.385215 5.352642 5.272416 4.934914 5.502528 21 C 8.359178 6.372302 6.502405 6.140014 6.793492 22 C 9.227423 7.445202 7.565439 7.337202 7.910245 23 C 9.223586 7.639339 7.600325 7.532600 7.952189 24 C 8.349782 6.814564 6.582570 6.594506 6.890073 25 C 7.387024 5.628595 5.334501 5.234886 5.578240 26 C 3.218855 2.512118 1.526018 2.537396 2.989707 27 C 3.582304 3.564042 2.532773 3.631294 3.676730 28 C 4.221601 4.699070 3.806278 4.780581 4.673941 29 C 4.546299 5.061832 4.350153 5.132661 5.105202 30 C 4.261122 4.384024 3.848665 4.424289 4.630947 31 C 3.605512 3.110566 2.562545 3.120336 3.597334 32 H 3.131057 4.458383 5.203094 6.630762 7.617810 33 H 1.080411 2.859786 3.526769 4.819250 5.822682 34 H 4.323090 2.639689 1.923162 2.504492 3.118473 35 H 4.885979 2.744283 2.166998 1.092189 2.153791 36 H 8.179180 5.765396 5.879130 4.954795 5.682393 37 H 8.602381 6.518856 6.789719 6.304235 7.071238 38 H 10.058519 8.297351 8.521685 8.266418 8.890351 39 H 8.596906 7.276773 6.927698 7.070753 7.228710 40 H 6.847111 5.160199 4.631157 4.614065 4.800766 41 H 3.868453 3.801410 2.724583 3.875444 3.839828 42 H 5.369954 6.106053 5.433020 6.184684 6.072860 43 H 4.928549 5.068146 4.697861 5.097453 5.339705 44 H 2.748737 1.090400 2.190585 2.816074 4.225821 45 H 3.312060 1.090089 2.180144 2.758154 4.201359 46 H 6.007607 4.227025 2.782038 2.168823 1.091875 47 H 6.791589 4.718398 3.511313 2.172087 1.092390 48 H 5.784386 4.233792 2.820525 2.173434 1.092370 16 17 18 19 20 16 C 0.000000 17 C 2.432781 0.000000 18 C 2.226842 1.365828 0.000000 19 C 7.735391 6.613019 5.702551 0.000000 20 C 3.596805 2.537298 1.474908 4.227732 0.000000 21 C 4.716952 3.035229 2.503726 3.719577 1.400211 22 C 5.972948 4.411629 3.775609 2.453410 2.420788 23 C 6.316607 5.202103 4.266922 1.435639 2.792094 24 C 5.538655 4.938263 3.764835 2.454226 2.420832 25 C 4.156076 3.755695 2.486962 3.720557 1.399867 26 C 3.868384 6.250478 5.754873 10.268304 6.756684 27 C 4.881441 7.243469 6.555908 10.499998 7.364685 28 C 6.137616 8.537875 7.909836 11.834257 8.745605 29 C 6.586373 8.997181 8.554689 12.883958 9.542446 30 C 5.876777 8.223867 7.962852 12.704829 9.088188 31 C 4.530789 6.858994 6.607268 11.464569 7.757570 32 H 6.793784 8.000235 7.095095 8.870791 7.171581 33 H 5.718027 7.653811 7.221221 11.246941 8.071475 34 H 2.461418 4.201381 3.182508 7.076319 3.777847 35 H 2.119449 4.264839 4.328195 9.791937 5.699145 36 H 3.491527 1.079750 2.207840 6.608294 2.938243 37 H 4.822413 2.754778 2.729094 4.584876 2.160967 38 H 6.859898 5.077992 4.649173 2.674317 3.403871 39 H 6.180392 5.874566 4.633594 2.675898 3.403935 40 H 3.778655 4.021653 2.686341 4.594243 2.150830 41 H 4.901773 7.142510 6.280884 9.736972 6.901849 42 H 7.651692 10.064954 9.632047 13.900918 10.613450 43 H 6.521110 8.784898 8.664068 13.599244 9.864842 44 H 3.386521 5.144525 4.996263 9.834583 6.105308 45 H 2.592410 3.961905 3.547436 8.079680 4.468031 46 H 2.772318 4.806525 4.208742 8.604490 5.112988 47 H 2.700545 4.499561 4.421518 9.478864 5.619457 48 H 3.441299 5.715934 5.416738 10.261121 6.545777 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407628 1.399648 0.000000 24 C 2.789065 2.426492 1.399023 0.000000 25 C 2.414456 2.789190 2.407639 1.386115 0.000000 26 C 8.014034 9.051192 9.006478 7.911833 6.708792 27 C 8.680241 9.582542 9.338492 8.131642 7.056098 28 C 10.063585 10.965569 10.697661 9.469800 8.418959 29 C 10.823996 11.825968 11.684365 10.511024 9.378238 30 C 10.305162 11.408176 11.429172 10.349446 9.126454 31 C 8.950097 10.077807 10.159707 9.131177 7.875625 32 H 7.924459 8.358291 8.087576 7.343651 6.855559 33 H 9.077655 10.031508 10.081600 9.186222 8.141298 34 H 5.091003 5.978041 5.822428 4.719083 3.539423 35 H 6.791705 8.060627 8.386855 7.537322 6.164879 36 H 2.942027 4.260439 5.269587 5.278021 4.278286 37 H 1.084451 2.133660 3.385859 3.873270 3.401944 38 H 2.147252 1.083894 2.157147 3.408045 3.873055 39 H 3.873042 3.408238 2.156643 1.083986 2.147756 40 H 3.395637 3.872714 3.390888 2.142658 1.083539 41 H 8.234985 9.022096 8.646803 7.388335 6.415052 42 H 11.901416 12.891939 12.721724 11.528364 10.417790 43 H 11.035637 12.190987 12.294809 11.260682 10.004681 44 H 7.045125 8.197612 8.515650 7.759902 6.535083 45 H 5.383732 6.474091 6.773253 6.073529 4.899481 46 H 6.471144 7.459870 7.332086 6.173369 4.940887 47 H 6.823750 7.982488 8.127170 7.155868 5.838887 48 H 7.850236 8.953996 8.948258 7.836301 6.553096 26 27 28 29 30 26 C 0.000000 27 C 1.393706 0.000000 28 C 2.405967 1.385438 0.000000 29 C 2.824578 2.428691 1.385276 0.000000 30 C 2.442874 2.786219 2.381505 1.390282 0.000000 31 C 1.394619 2.378915 2.720936 2.393606 1.384296 32 H 5.587539 5.523132 6.316208 7.094054 7.146442 33 H 3.031869 3.490299 3.866380 3.875863 3.458810 34 H 3.196403 3.608734 4.993407 5.876501 5.634764 35 H 2.765172 4.050427 5.010746 5.065892 4.106554 36 H 7.305196 8.319197 9.608814 10.038491 9.221339 37 H 8.312420 9.119711 10.489550 11.136037 10.492827 38 H 10.023329 10.599298 11.983689 12.814612 12.351459 39 H 8.138370 8.173737 9.457919 10.591482 10.571533 40 H 5.902217 6.135221 7.475523 8.482708 8.321342 41 H 2.145792 1.081671 2.146279 3.403008 3.867784 42 H 3.907586 3.404320 2.147181 1.083206 2.162504 43 H 3.409940 3.869130 3.378129 2.162436 1.083409 44 H 2.746013 3.981667 4.915542 4.974950 4.050630 45 H 3.460368 4.468771 5.689164 6.118860 5.428089 46 H 3.315111 3.665466 4.750747 5.447660 5.216340 47 H 3.997809 4.737776 5.655443 5.967829 5.396021 48 H 2.649077 3.200358 3.944067 4.243011 3.835325 31 32 33 34 35 31 C 0.000000 32 H 6.442749 0.000000 33 H 3.004890 4.161931 0.000000 34 H 4.434247 4.967903 4.891476 0.000000 35 H 2.827851 7.120624 4.740877 3.499209 0.000000 36 H 7.858652 8.813419 8.591010 5.240328 5.210072 37 H 9.114893 8.378866 9.258484 5.617386 6.802349 38 H 11.006057 9.102128 10.868991 6.996293 8.926922 39 H 9.430252 7.396178 9.456035 5.009127 8.076392 40 H 7.128939 6.507561 7.557747 2.774355 5.627687 41 H 3.366792 5.168110 4.056802 3.168540 4.532994 42 H 3.386690 7.858076 4.637639 6.929847 6.074148 43 H 2.135593 7.944224 3.996126 6.556259 4.577163 44 H 2.817471 5.160780 2.718921 3.624928 2.562930 45 H 4.111575 4.592512 3.805336 2.528601 3.050531 46 H 4.230106 7.393472 6.153408 2.702183 3.060486 47 H 4.404988 8.585610 6.751509 3.933300 2.511113 48 H 3.035876 7.840591 5.612274 3.780819 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.338571 0.000000 38 H 4.726746 2.458360 0.000000 39 H 6.288142 4.957208 4.302722 0.000000 40 H 4.744166 4.297861 4.956586 2.472655 0.000000 41 H 8.218142 8.785538 10.060528 7.328701 5.450897 42 H 11.102493 12.219033 13.885331 11.567560 9.502298 43 H 9.733945 11.140085 13.103052 11.534790 9.240424 44 H 6.038023 7.048445 8.995149 8.281399 6.111758 45 H 4.868078 5.482739 7.284303 6.648034 4.606641 46 H 5.816231 6.906490 8.486622 6.396027 4.054560 47 H 5.389989 7.012063 8.916049 7.568389 5.169259 48 H 6.712798 8.129403 9.944074 8.099396 5.712077 41 42 43 44 45 41 H 0.000000 42 H 4.287603 0.000000 43 H 4.950774 2.519432 0.000000 44 H 4.463486 5.971205 4.532242 0.000000 45 H 4.538097 7.173763 6.083900 1.771878 0.000000 46 H 3.518872 6.406375 6.047504 4.765648 4.425037 47 H 4.918540 6.886394 5.970476 4.909842 4.856567 48 H 3.575194 5.144919 4.527852 4.408493 4.749779 46 47 48 46 H 0.000000 47 H 1.776382 0.000000 48 H 1.774260 1.771410 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2313204 0.0728907 0.0654430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9564335355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3124.9140173901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.023254 -0.001841 0.001176 Rot= 1.000000 -0.000067 -0.000374 0.000599 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1617 1400. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98770105 A.U. after 11 cycles NFock= 11 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 -0.000168623 0.000437372 -0.000121023 2 9 -0.000344095 0.000189904 0.000149463 3 9 -0.000734916 0.000214601 0.000354148 4 8 -0.001075561 0.000548719 -0.000154242 5 7 -0.000219584 -0.000849650 0.000663801 6 7 -0.000212375 -0.000541523 0.000310662 7 7 -0.000700846 -0.000116954 -0.000290815 8 7 -0.000319951 0.000473923 0.000524765 9 7 -0.000285715 0.000260568 -0.000301426 10 6 -0.000925090 0.000132846 -0.000587310 11 6 0.001174338 0.000756082 0.000148779 12 6 0.000827978 -0.000041462 -0.000085422 13 6 0.000575652 -0.000184975 0.000032666 14 6 0.000386524 0.000059056 0.000160061 15 6 -0.000071992 -0.000167794 0.000136105 16 6 0.000052805 -0.000321655 -0.000318126 17 6 0.000038021 -0.000098709 -0.000126088 18 6 0.000268261 -0.000069821 -0.000019534 19 6 0.000450610 -0.000479317 0.000550845 20 6 0.000178286 0.000000242 0.000017623 21 6 0.000295032 -0.000227954 -0.000442923 22 6 0.000157688 -0.000011204 -0.000596173 23 6 0.000131818 0.000025252 0.000096198 24 6 -0.000599898 0.000222986 0.000360960 25 6 -0.000338504 0.000122273 0.000151616 26 6 0.000084757 0.000084062 -0.000274766 27 6 -0.000093876 -0.000012133 0.000150242 28 6 0.000739725 -0.000144819 -0.000469448 29 6 0.000043640 -0.000092551 0.000003633 30 6 0.000028854 -0.000071606 0.000112973 31 6 0.000337369 0.000292151 -0.000135240 32 1 -0.000103618 -0.000015192 -0.000055568 33 1 0.000064305 -0.000030396 -0.000228518 34 1 0.000574575 -0.000454134 -0.000243434 35 1 -0.000119142 0.000170943 -0.000051522 36 1 0.000051895 -0.000047837 -0.000056892 37 1 -0.000097051 0.000132414 -0.000062554 38 1 0.000199898 -0.000081430 0.000042295 39 1 0.000041672 -0.000014363 0.000177922 40 1 -0.000153460 0.000131908 -0.000079323 41 1 -0.000005477 0.000098514 0.000102467 42 1 0.000095343 -0.000048886 0.000036573 43 1 -0.000086591 0.000005439 0.000058364 44 1 -0.000146760 0.000155930 -0.000259952 45 1 -0.000027139 -0.000170112 0.000444932 46 1 0.000103068 0.000102101 0.000012798 47 1 -0.000063172 -0.000191028 0.000032543 48 1 -0.000008682 -0.000131777 0.000127864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174338 RMS 0.000324892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001340994 RMS 0.000258592 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.52D-05 DEPred=-1.04D-04 R= 3.39D-01 Trust test= 3.39D-01 RLast= 1.38D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00259 0.00298 0.00414 0.00608 0.00799 Eigenvalues --- 0.01096 0.01105 0.01230 0.01508 0.01570 Eigenvalues --- 0.01637 0.01687 0.01735 0.01773 0.01797 Eigenvalues --- 0.02035 0.02107 0.02112 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02205 0.02211 0.02218 Eigenvalues --- 0.02220 0.02228 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02375 0.02466 Eigenvalues --- 0.02528 0.02559 0.02602 0.04165 0.04555 Eigenvalues --- 0.04908 0.05373 0.05401 0.05593 0.05609 Eigenvalues --- 0.05875 0.06415 0.07341 0.09487 0.12574 Eigenvalues --- 0.15506 0.15997 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16044 0.16290 0.16810 Eigenvalues --- 0.17606 0.18681 0.19999 0.21982 0.22224 Eigenvalues --- 0.22428 0.22728 0.23257 0.23522 0.23713 Eigenvalues --- 0.23743 0.24432 0.24639 0.24873 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25222 Eigenvalues --- 0.26323 0.27091 0.28402 0.28752 0.28965 Eigenvalues --- 0.30680 0.31124 0.33019 0.33644 0.34499 Eigenvalues --- 0.34539 0.34626 0.34773 0.34808 0.35016 Eigenvalues --- 0.35250 0.35413 0.35501 0.35505 0.35559 Eigenvalues --- 0.35569 0.35612 0.35804 0.35924 0.36013 Eigenvalues --- 0.36072 0.39560 0.40304 0.41983 0.42594 Eigenvalues --- 0.43131 0.43268 0.44633 0.45836 0.46556 Eigenvalues --- 0.46747 0.46819 0.46977 0.47158 0.47618 Eigenvalues --- 0.47948 0.48165 0.48394 0.49765 0.51935 Eigenvalues --- 0.52035 0.53662 0.54012 0.56379 0.59809 Eigenvalues --- 0.63258 0.64420 1.28415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.60837875D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38578 0.27035 0.25120 0.09267 Iteration 1 RMS(Cart)= 0.03327974 RMS(Int)= 0.00014368 Iteration 2 RMS(Cart)= 0.00034890 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27874 -0.00001 0.00120 -0.00141 -0.00021 3.27853 R2 3.24747 0.00018 0.00032 -0.00007 0.00025 3.24772 R3 2.56139 0.00041 0.00065 -0.00041 0.00024 2.56163 R4 2.53889 -0.00084 -0.00193 0.00153 -0.00041 2.53848 R5 2.65188 -0.00054 -0.00163 0.00131 -0.00032 2.65155 R6 1.83895 -0.00011 -0.00138 0.00140 0.00002 1.83897 R7 2.55562 -0.00061 -0.00002 -0.00053 -0.00055 2.55507 R8 2.54163 0.00064 0.00115 -0.00068 0.00047 2.54210 R9 2.73454 -0.00114 -0.00190 0.00094 -0.00095 2.73359 R10 2.49398 -0.00002 -0.00015 0.00014 -0.00001 2.49396 R11 2.56943 -0.00014 -0.00011 -0.00001 -0.00012 2.56931 R12 2.49559 -0.00132 -0.00129 0.00039 -0.00089 2.49470 R13 2.46095 -0.00019 -0.00067 0.00062 -0.00005 2.46090 R14 2.60750 -0.00037 -0.00028 0.00000 -0.00028 2.60723 R15 2.19143 -0.00048 -0.00022 0.00009 -0.00013 2.19130 R16 2.04217 -0.00012 -0.00005 -0.00012 -0.00017 2.04200 R17 2.04168 0.00012 0.00021 -0.00011 0.00010 2.04178 R18 2.93686 -0.00053 -0.00013 -0.00052 -0.00065 2.93622 R19 2.06056 0.00027 0.00032 0.00007 0.00039 2.06095 R20 2.05997 0.00048 0.00044 -0.00009 0.00035 2.06032 R21 2.95701 -0.00025 -0.00074 0.00070 -0.00004 2.95696 R22 2.88376 0.00008 0.00066 -0.00087 -0.00021 2.88355 R23 2.90149 0.00012 -0.00010 0.00024 0.00014 2.90163 R24 2.84770 -0.00032 -0.00077 0.00044 -0.00032 2.84738 R25 2.06394 0.00020 0.00036 -0.00027 0.00009 2.06402 R26 2.06335 0.00003 -0.00009 0.00009 -0.00001 2.06334 R27 2.06432 0.00016 0.00012 0.00007 0.00019 2.06451 R28 2.06428 -0.00016 0.00002 -0.00016 -0.00014 2.06414 R29 2.58104 0.00001 0.00009 -0.00008 0.00001 2.58106 R30 2.04043 -0.00006 -0.00003 -0.00005 -0.00008 2.04035 R31 2.78717 -0.00010 -0.00022 0.00019 -0.00003 2.78715 R32 2.71296 0.00035 0.00024 0.00010 0.00035 2.71331 R33 2.64602 -0.00048 -0.00041 0.00001 -0.00040 2.64561 R34 2.64537 -0.00063 -0.00040 -0.00013 -0.00053 2.64483 R35 2.61839 0.00011 -0.00016 0.00029 0.00013 2.61852 R36 2.04932 0.00011 0.00022 -0.00011 0.00010 2.04942 R37 2.64495 -0.00047 -0.00021 -0.00022 -0.00043 2.64452 R38 2.04826 0.00001 0.00012 -0.00013 0.00000 2.04826 R39 2.64377 -0.00034 -0.00022 -0.00008 -0.00030 2.64347 R40 2.61938 0.00018 -0.00013 0.00032 0.00019 2.61957 R41 2.04844 -0.00003 0.00011 -0.00016 -0.00005 2.04839 R42 2.04759 0.00006 0.00007 -0.00004 0.00003 2.04763 R43 2.63372 -0.00019 -0.00002 -0.00017 -0.00020 2.63353 R44 2.63545 0.00013 0.00001 0.00012 0.00013 2.63557 R45 2.61810 0.00001 0.00028 -0.00033 -0.00005 2.61804 R46 2.04406 -0.00002 -0.00006 0.00009 0.00002 2.04408 R47 2.61779 -0.00013 0.00019 -0.00032 -0.00013 2.61766 R48 2.62725 0.00013 -0.00009 0.00021 0.00013 2.62738 R49 2.04696 -0.00004 0.00003 -0.00008 -0.00005 2.04691 R50 2.61594 -0.00014 -0.00013 0.00004 -0.00010 2.61585 R51 2.04735 0.00004 0.00006 -0.00002 0.00004 2.04739 A1 1.56323 -0.00020 -0.00052 0.00023 -0.00029 1.56294 A2 1.86129 0.00134 0.00281 -0.00058 0.00223 1.86352 A3 1.91244 0.00031 -0.00060 0.00144 0.00084 1.91328 A4 2.10831 -0.00013 -0.00116 0.00076 -0.00039 2.10792 A5 2.26014 -0.00018 0.00154 -0.00198 -0.00044 2.25971 A6 1.78818 -0.00080 0.00049 -0.00223 -0.00174 1.78644 A7 1.78574 -0.00031 0.00073 -0.00187 -0.00114 1.78459 A8 1.95858 0.00020 -0.00022 0.00052 0.00030 1.95888 A9 2.00931 0.00074 -0.00053 0.00239 0.00186 2.01117 A10 2.12286 -0.00037 0.00040 -0.00136 -0.00097 2.12189 A11 2.15099 -0.00037 0.00014 -0.00102 -0.00089 2.15010 A12 1.92908 0.00006 -0.00010 0.00027 0.00017 1.92925 A13 2.14387 0.00007 -0.00031 0.00061 0.00031 2.14417 A14 2.21020 -0.00013 0.00042 -0.00090 -0.00047 2.20973 A15 1.95529 -0.00007 -0.00083 0.00090 0.00007 1.95536 A16 1.90468 0.00004 0.00171 -0.00218 -0.00048 1.90421 A17 1.85658 0.00002 -0.00038 0.00045 0.00006 1.85664 A18 1.93094 -0.00010 -0.00133 0.00073 -0.00060 1.93034 A19 1.91691 0.00006 0.00071 -0.00038 0.00032 1.91723 A20 1.89722 0.00007 0.00021 0.00046 0.00067 1.89789 A21 1.91536 0.00044 0.00104 -0.00057 0.00047 1.91583 A22 1.93006 0.00005 -0.00191 0.00235 0.00044 1.93049 A23 1.86765 -0.00043 0.00023 -0.00130 -0.00106 1.86659 A24 1.91665 -0.00070 -0.00038 -0.00018 -0.00056 1.91610 A25 1.90742 -0.00004 -0.00027 -0.00043 -0.00070 1.90672 A26 1.92604 0.00070 0.00132 0.00008 0.00140 1.92744 A27 1.94271 0.00028 -0.00058 0.00120 0.00062 1.94333 A28 1.92958 -0.00031 -0.00256 0.00236 -0.00021 1.92937 A29 1.88441 0.00002 0.00105 -0.00101 0.00004 1.88445 A30 1.91603 0.00006 0.00046 -0.00095 -0.00048 1.91555 A31 1.90132 0.00009 0.00144 -0.00065 0.00079 1.90211 A32 1.88851 -0.00014 0.00028 -0.00105 -0.00078 1.88773 A33 1.92220 -0.00022 -0.00113 0.00074 -0.00038 1.92182 A34 1.92617 0.00014 0.00075 -0.00034 0.00041 1.92658 A35 1.92806 0.00014 0.00004 0.00012 0.00016 1.92822 A36 1.89947 0.00002 0.00038 -0.00042 -0.00003 1.89944 A37 1.89617 -0.00001 -0.00041 0.00014 -0.00027 1.89590 A38 1.89105 -0.00007 0.00037 -0.00026 0.00010 1.89115 A39 1.98380 0.00005 0.00037 -0.00028 0.00010 1.98390 A40 2.14191 -0.00030 -0.00106 0.00097 -0.00007 2.14184 A41 2.15728 0.00026 0.00077 -0.00076 0.00003 2.15731 A42 1.92571 0.00011 -0.00001 0.00033 0.00033 1.92603 A43 2.11140 -0.00002 0.00078 -0.00088 -0.00010 2.11129 A44 2.24583 -0.00009 -0.00078 0.00059 -0.00019 2.24564 A45 1.99334 -0.00016 0.00038 -0.00082 -0.00044 1.99290 A46 2.08179 -0.00008 -0.00030 0.00036 0.00006 2.08185 A47 2.20801 0.00024 -0.00009 0.00046 0.00037 2.20838 A48 2.11337 0.00020 0.00044 -0.00019 0.00026 2.11363 A49 2.09029 -0.00002 -0.00017 0.00026 0.00009 2.09039 A50 2.07952 -0.00018 -0.00027 -0.00008 -0.00035 2.07917 A51 2.10623 0.00013 0.00016 0.00006 0.00022 2.10645 A52 2.09999 -0.00019 -0.00060 0.00022 -0.00039 2.09960 A53 2.07681 0.00006 0.00043 -0.00027 0.00016 2.07697 A54 2.08799 0.00022 0.00052 -0.00018 0.00034 2.08834 A55 2.09985 0.00011 0.00057 -0.00023 0.00034 2.10019 A56 2.09530 -0.00034 -0.00109 0.00041 -0.00068 2.09461 A57 2.09145 0.00019 0.00038 -0.00010 0.00028 2.09173 A58 2.09336 0.00031 0.00070 -0.00023 0.00047 2.09384 A59 2.09836 -0.00050 -0.00108 0.00033 -0.00075 2.09761 A60 2.08813 0.00034 0.00083 -0.00029 0.00054 2.08868 A61 2.09527 -0.00035 -0.00113 0.00044 -0.00069 2.09458 A62 2.09978 0.00002 0.00029 -0.00015 0.00014 2.09992 A63 2.10607 -0.00002 -0.00017 0.00016 -0.00001 2.10607 A64 2.08512 -0.00020 -0.00088 0.00047 -0.00041 2.08472 A65 2.09198 0.00022 0.00105 -0.00063 0.00041 2.09239 A66 2.09901 -0.00035 -0.00011 -0.00077 -0.00088 2.09813 A67 2.13969 0.00023 -0.00003 0.00059 0.00056 2.14025 A68 2.04406 0.00011 0.00010 0.00011 0.00021 2.04428 A69 2.09318 0.00001 0.00030 -0.00031 -0.00001 2.09317 A70 2.08846 -0.00009 -0.00067 0.00046 -0.00021 2.08824 A71 2.10153 0.00008 0.00036 -0.00014 0.00022 2.10175 A72 2.06990 0.00014 0.00078 -0.00062 0.00016 2.07006 A73 2.07596 -0.00007 -0.00004 -0.00005 -0.00009 2.07586 A74 2.13733 -0.00006 -0.00074 0.00067 -0.00006 2.13726 A75 2.06283 0.00005 0.00053 -0.00048 0.00005 2.06288 A76 2.10115 -0.00013 -0.00109 0.00087 -0.00022 2.10093 A77 2.11920 0.00008 0.00056 -0.00039 0.00017 2.11937 A78 2.08113 0.00002 -0.00006 0.00013 0.00007 2.08121 A79 2.11880 0.00008 0.00061 -0.00046 0.00015 2.11896 A80 2.08325 -0.00011 -0.00056 0.00033 -0.00023 2.08302 A81 2.08397 0.00019 0.00037 0.00002 0.00039 2.08436 A82 2.05133 -0.00005 -0.00023 0.00009 -0.00014 2.05118 A83 2.14783 -0.00014 -0.00013 -0.00012 -0.00026 2.14757 A84 3.14002 0.00003 -0.00022 0.00218 0.00195 3.14197 A85 3.14555 -0.00014 -0.00129 -0.00141 -0.00270 3.14285 D1 0.00350 -0.00020 -0.00246 -0.00096 -0.00342 0.00007 D2 3.12470 0.00003 0.00421 -0.00450 -0.00028 3.12441 D3 0.00577 0.00016 0.00141 0.00143 0.00284 0.00861 D4 -3.11363 0.00009 0.00194 -0.00039 0.00155 -3.11208 D5 1.22993 -0.00003 -0.01749 0.01873 0.00123 1.23116 D6 -0.88715 0.00052 -0.01647 0.01780 0.00134 -0.88581 D7 -2.98549 -0.00009 -0.01712 0.01716 0.00004 -2.98545 D8 0.00590 0.00004 0.00055 0.00015 0.00070 0.00660 D9 3.08136 0.00002 -0.00231 0.00325 0.00093 3.08229 D10 -0.00781 -0.00003 -0.00041 -0.00015 -0.00056 -0.00837 D11 -3.14057 -0.00012 -0.00265 0.00115 -0.00150 3.14111 D12 -3.07577 -0.00001 0.00293 -0.00375 -0.00082 -3.07659 D13 0.07466 -0.00010 0.00069 -0.00245 -0.00177 0.07289 D14 -1.60009 -0.00009 -0.00593 0.00532 -0.00062 -1.60071 D15 2.53859 0.00007 -0.00488 0.00532 0.00043 2.53903 D16 0.49468 -0.00004 -0.00579 0.00565 -0.00014 0.49454 D17 1.46072 -0.00009 -0.00956 0.00927 -0.00028 1.46043 D18 -0.68378 0.00006 -0.00851 0.00928 0.00077 -0.68302 D19 -2.72770 -0.00004 -0.00942 0.00961 0.00019 -2.72751 D20 -0.00231 -0.00005 -0.00053 -0.00012 -0.00066 -0.00296 D21 3.13184 0.00000 -0.00032 0.00036 0.00003 3.13188 D22 -0.00216 0.00003 0.00029 0.00005 0.00034 -0.00182 D23 -3.13617 -0.00001 0.00008 -0.00044 -0.00036 -3.13653 D24 0.00588 -0.00001 0.00008 0.00005 0.00014 0.00602 D25 3.13822 0.00009 0.00242 -0.00129 0.00113 3.13935 D26 -0.01176 0.00018 0.00279 0.00021 0.00300 -0.00876 D27 -3.13276 -0.00004 -0.00394 0.00376 -0.00017 -3.13292 D28 0.01658 -0.00006 -0.00168 0.00094 -0.00074 0.01583 D29 -3.13582 -0.00007 -0.00198 0.00069 -0.00130 -3.13711 D30 0.93248 -0.00005 0.00184 -0.00605 -0.00422 0.92826 D31 3.05760 -0.00016 -0.00011 -0.00362 -0.00373 3.05387 D32 -1.11052 0.00024 0.00111 -0.00391 -0.00280 -1.11332 D33 3.06204 -0.00013 0.00250 -0.00771 -0.00521 3.05683 D34 -1.09603 -0.00023 0.00055 -0.00527 -0.00472 -1.10075 D35 1.01904 0.00016 0.00178 -0.00556 -0.00379 1.01525 D36 -1.12671 -0.00007 0.00237 -0.00692 -0.00455 -1.13125 D37 0.99841 -0.00018 0.00043 -0.00449 -0.00406 0.99435 D38 3.11348 0.00022 0.00165 -0.00478 -0.00313 3.11035 D39 -1.05853 0.00051 0.02229 0.00480 0.02709 -1.03144 D40 1.07587 0.00056 0.02070 0.00606 0.02676 1.10263 D41 3.13865 0.00022 0.02020 0.00553 0.02573 -3.11881 D42 3.10835 0.00039 0.02248 0.00410 0.02658 3.13494 D43 -1.04044 0.00043 0.02089 0.00537 0.02626 -1.01418 D44 1.02234 0.00010 0.02039 0.00483 0.02522 1.04756 D45 1.00451 0.00045 0.02222 0.00470 0.02692 1.03143 D46 3.13891 0.00049 0.02063 0.00597 0.02659 -3.11768 D47 -1.08151 0.00016 0.02013 0.00543 0.02556 -1.05595 D48 -0.03691 0.00001 -0.00279 0.01614 0.01335 -0.02356 D49 3.13674 0.00011 -0.00131 0.01852 0.01721 -3.12924 D50 2.03601 0.00027 -0.00157 0.01450 0.01293 2.04894 D51 -1.07353 0.00038 -0.00008 0.01687 0.01679 -1.05674 D52 -2.13782 -0.00019 -0.00138 0.01405 0.01267 -2.12515 D53 1.03583 -0.00008 0.00010 0.01643 0.01653 1.05236 D54 1.01138 -0.00019 -0.00468 0.00060 -0.00408 1.00729 D55 3.10899 -0.00022 -0.00445 0.00034 -0.00411 3.10488 D56 -1.08332 -0.00013 -0.00348 -0.00013 -0.00361 -1.08693 D57 -1.13082 -0.00002 -0.00136 -0.00255 -0.00391 -1.13473 D58 0.96679 -0.00005 -0.00113 -0.00281 -0.00394 0.96285 D59 3.05766 0.00004 -0.00016 -0.00328 -0.00344 3.05423 D60 3.08731 0.00005 -0.00282 -0.00033 -0.00316 3.08415 D61 -1.09827 0.00002 -0.00259 -0.00059 -0.00318 -1.10145 D62 0.99261 0.00012 -0.00162 -0.00106 -0.00268 0.98992 D63 2.37965 -0.00018 -0.00184 0.00002 -0.00182 2.37783 D64 -0.78437 0.00007 0.00550 -0.00387 0.00163 -0.78274 D65 -1.75359 0.00000 -0.00398 0.00248 -0.00150 -1.75509 D66 1.36558 0.00025 0.00336 -0.00141 0.00195 1.36753 D67 0.31938 0.00007 -0.00181 0.00053 -0.00128 0.31810 D68 -2.84464 0.00032 0.00553 -0.00336 0.00217 -2.84246 D69 -0.01362 -0.00010 -0.00020 -0.00164 -0.00183 -0.01545 D70 3.13970 -0.00008 0.00013 -0.00136 -0.00123 3.13847 D71 3.10360 -0.00001 -0.00075 0.00034 -0.00041 3.10319 D72 -0.02627 0.00001 -0.00042 0.00061 0.00019 -0.02608 D73 2.82722 0.00002 -0.00148 0.00237 0.00089 2.82811 D74 -0.31283 0.00002 -0.00193 0.00272 0.00079 -0.31204 D75 -0.32663 0.00001 -0.00182 0.00208 0.00026 -0.32637 D76 2.81650 0.00000 -0.00227 0.00243 0.00016 2.81666 D77 3.13093 -0.00001 -0.00103 0.00093 -0.00010 3.13083 D78 -0.02950 -0.00004 -0.00184 0.00122 -0.00062 -0.03012 D79 -0.01219 -0.00001 -0.00058 0.00059 0.00000 -0.01219 D80 3.11056 -0.00004 -0.00140 0.00088 -0.00052 3.11004 D81 -3.13472 0.00002 0.00105 -0.00083 0.00022 -3.13450 D82 0.00102 0.00003 0.00137 -0.00096 0.00041 0.00143 D83 0.00838 0.00001 0.00061 -0.00049 0.00012 0.00850 D84 -3.13906 0.00003 0.00093 -0.00062 0.00031 -3.13875 D85 0.00753 -0.00001 0.00002 -0.00020 -0.00017 0.00735 D86 3.13924 -0.00001 -0.00012 -0.00014 -0.00026 3.13898 D87 -3.11547 0.00003 0.00084 -0.00049 0.00035 -3.11513 D88 0.01624 0.00002 0.00069 -0.00043 0.00026 0.01650 D89 3.13891 0.00002 0.00068 -0.00045 0.00023 3.13913 D90 0.00104 0.00002 0.00052 -0.00030 0.00023 0.00127 D91 0.00717 0.00002 0.00081 -0.00050 0.00031 0.00748 D92 -3.13070 0.00002 0.00066 -0.00035 0.00031 -3.13039 D93 3.14053 -0.00001 -0.00065 0.00055 -0.00010 3.14043 D94 0.00181 -0.00002 -0.00082 0.00049 -0.00033 0.00148 D95 -0.00479 -0.00001 -0.00050 0.00039 -0.00010 -0.00490 D96 3.13967 -0.00002 -0.00067 0.00034 -0.00033 3.13934 D97 0.00002 0.00000 -0.00007 0.00000 -0.00007 -0.00005 D98 -3.13570 -0.00002 -0.00038 0.00013 -0.00026 -3.13596 D99 3.13873 0.00001 0.00010 0.00006 0.00016 3.13889 D100 0.00301 -0.00001 -0.00022 0.00018 -0.00003 0.00298 D101 -3.10807 0.00001 0.00082 0.00019 0.00101 -3.10705 D102 0.02614 -0.00001 -0.00070 0.00189 0.00119 0.02734 D103 0.00319 -0.00009 -0.00059 -0.00205 -0.00263 0.00056 D104 3.13740 -0.00010 -0.00210 -0.00035 -0.00245 3.13495 D105 -0.02353 -0.00003 -0.00202 0.00217 0.00015 -0.02338 D106 3.10623 -0.00001 -0.00117 0.00015 -0.00102 3.10520 D107 -3.13402 0.00008 -0.00058 0.00449 0.00392 -3.13010 D108 -0.00426 0.00010 0.00028 0.00247 0.00274 -0.00152 D109 3.13930 0.00004 0.00043 0.00064 0.00107 3.14037 D110 -0.00019 0.00002 0.00061 0.00021 0.00082 0.00063 D111 0.00515 0.00005 0.00197 -0.00108 0.00089 0.00604 D112 -3.13434 0.00004 0.00214 -0.00150 0.00064 -3.13371 D113 -3.14143 0.00002 -0.00009 0.00090 0.00081 -3.14063 D114 -0.00038 -0.00002 -0.00021 -0.00016 -0.00038 -0.00075 D115 -0.00195 0.00004 -0.00027 0.00133 0.00106 -0.00089 D116 3.13911 0.00000 -0.00039 0.00027 -0.00013 3.13898 D117 0.00096 -0.00003 -0.00005 -0.00095 -0.00100 -0.00004 D118 -3.14155 -0.00003 0.00034 -0.00179 -0.00145 3.14019 D119 -3.14010 0.00001 0.00007 0.00013 0.00020 -3.13990 D120 0.00059 0.00001 0.00046 -0.00072 -0.00025 0.00033 D121 3.13217 -0.00002 0.00089 -0.00296 -0.00208 3.13009 D122 0.00220 -0.00004 0.00005 -0.00097 -0.00093 0.00128 D123 -0.00853 -0.00002 0.00050 -0.00213 -0.00164 -0.01017 D124 -3.13849 -0.00004 -0.00034 -0.00015 -0.00049 -3.13898 Item Value Threshold Converged? Maximum Force 0.001341 0.000002 NO RMS Force 0.000259 0.000001 NO Maximum Displacement 0.132903 0.000006 NO RMS Displacement 0.033328 0.000004 NO Predicted change in Energy=-6.030336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993140 7.903530 6.659751 2 9 0 -2.014113 10.827119 2.852351 3 9 0 2.374293 9.489890 -0.033121 4 8 0 1.079473 8.394614 4.439339 5 7 0 1.126947 11.151786 5.091731 6 7 0 2.139659 10.884144 5.946668 7 7 0 2.739775 12.504586 4.485800 8 7 0 -0.504719 7.358368 6.485397 9 7 0 3.784640 4.310165 12.004716 10 6 0 3.077945 11.720114 5.543541 11 6 0 1.505789 12.111970 4.229094 12 6 0 -0.101203 10.388831 5.137137 13 6 0 -0.063474 9.165916 4.179387 14 6 0 -1.359748 8.308987 4.363263 15 6 0 -1.364021 7.093585 3.424929 16 6 0 -1.491664 7.849593 5.792216 17 6 0 -2.211277 7.218839 8.028524 18 6 0 -0.889020 7.003884 7.762183 19 6 0 2.994870 4.768731 11.290142 20 6 0 0.111143 6.434713 8.684695 21 6 0 -0.112967 6.406278 10.066346 22 6 0 0.827016 5.857984 10.924169 23 6 0 2.016650 5.335125 10.404780 24 6 0 2.256518 5.367085 9.027007 25 6 0 1.307276 5.914079 8.177698 26 6 0 0.050046 9.658013 2.739475 27 6 0 1.168340 9.333847 1.973666 28 6 0 1.284631 9.817774 0.680744 29 6 0 0.321592 10.626811 0.100383 30 6 0 -0.799333 10.957499 0.853538 31 6 0 -0.913818 10.471902 2.144749 32 1 0 4.039583 11.770456 6.033816 33 1 0 0.858101 12.489783 3.451171 34 1 0 0.938636 7.965609 5.301386 35 1 0 -2.218318 8.942044 4.128583 36 1 0 -2.762240 6.998330 8.930511 37 1 0 -1.020060 6.830865 10.482352 38 1 0 0.648589 5.841195 11.993142 39 1 0 3.179867 4.963184 8.627937 40 1 0 1.487223 5.935867 7.109409 41 1 0 1.944139 8.710094 2.396875 42 1 0 0.448125 10.988402 -0.912790 43 1 0 -1.583683 11.587717 0.451739 44 1 0 -0.937599 11.043804 4.890413 45 1 0 -0.214214 10.049169 6.166969 46 1 0 -0.480555 6.477583 3.604420 47 1 0 -2.256930 6.486757 3.592286 48 1 0 -1.358131 7.416386 2.381440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899200 0.000000 3 F 8.724701 5.419616 0.000000 4 O 4.664501 4.243334 4.783209 0.000000 5 N 5.475853 3.871239 5.530088 2.833701 0.000000 6 N 5.978141 5.179949 6.144662 3.097385 1.352085 7 N 7.665644 5.299199 5.444503 4.432903 2.190534 8 N 2.553398 5.244953 7.437955 2.787440 4.358286 9 N 9.349825 12.643655 13.180598 9.013079 10.082682 10 C 7.257432 5.828293 6.047163 4.033869 2.081711 11 C 6.622644 3.991988 5.078984 3.747623 1.345220 12 C 4.105895 3.011904 5.802390 2.420292 1.446552 13 C 4.040887 2.885414 4.877795 1.403142 2.488604 14 C 2.847143 3.008660 5.887765 2.441909 3.846534 15 C 3.711349 3.832720 5.628088 2.948282 5.045012 16 C 1.734923 4.216802 7.181277 2.956023 4.272269 17 C 1.718619 6.312790 9.548573 5.009364 5.936039 18 C 2.540087 6.323718 8.808870 4.104922 5.329214 19 C 8.192908 11.532141 12.283759 7.984314 9.091359 20 C 3.986778 7.604353 9.510850 4.775136 6.015981 21 C 4.705534 8.671788 10.848703 6.085934 6.985987 22 C 6.079729 9.895380 11.646759 6.967872 7.882361 23 C 6.761652 10.170950 11.240095 6.769435 7.928026 24 C 6.292564 9.283137 9.954763 5.621216 7.086966 25 C 4.975505 7.970502 9.019007 4.492246 6.081881 26 C 5.263816 2.374932 3.621833 2.354875 2.987337 27 C 6.428305 3.623528 2.346458 2.640000 3.609563 28 C 7.596853 4.076318 1.343307 4.024241 4.610994 29 C 7.837666 3.615103 2.350318 4.937978 5.083085 30 C 6.917487 2.342636 3.607207 4.791269 4.659461 31 C 5.595119 1.355555 4.064374 3.681505 3.648516 32 H 8.050100 6.903538 6.691927 4.764547 3.123095 33 H 6.794171 3.372336 4.841331 4.218517 2.133999 34 H 4.160273 4.785889 5.730750 0.973142 3.198615 35 H 2.843531 2.285602 6.221896 3.357331 4.123277 36 H 2.455414 7.222420 10.627255 6.072808 6.863906 37 H 4.433501 8.670357 11.365175 6.585693 7.234555 38 H 6.779416 10.747254 12.685505 7.985333 8.721277 39 H 7.115154 9.732449 9.805812 5.807816 7.417414 40 H 4.914015 7.369277 8.027061 3.652530 5.604162 41 H 6.572623 4.511874 2.588049 2.240275 3.727185 42 H 8.871421 4.501657 2.594123 5.980938 6.044978 43 H 7.355217 2.554745 4.505723 5.761012 5.391390 44 H 4.149353 2.315066 6.133878 3.360096 2.077147 45 H 3.545283 3.851173 6.741979 2.719537 2.042208 46 H 4.204931 4.672887 5.518683 2.608790 5.161814 47 H 3.458120 4.409672 6.603833 3.935607 5.954952 48 H 4.605921 3.505020 4.905151 3.336734 5.241612 6 7 8 9 10 6 N 0.000000 7 N 2.262766 0.000000 8 N 4.440052 6.403803 0.000000 9 N 9.089726 11.170246 7.625813 0.000000 10 C 1.319749 1.359622 5.722534 9.856650 0.000000 11 C 2.204406 1.320140 5.632919 11.248183 2.086384 12 C 2.433544 3.601641 3.341308 9.960602 3.470513 13 C 3.305962 4.370219 2.963041 9.981086 4.272395 14 C 4.624333 5.867211 2.477541 10.042267 5.720312 15 C 5.744848 6.873538 3.189823 10.385994 6.754580 16 C 4.734856 6.425011 1.302254 8.886062 5.993672 17 C 6.057989 8.062440 2.305006 7.760252 7.376482 18 C 5.246466 7.359386 1.379684 6.862821 6.549962 19 C 8.165927 10.305707 6.483742 1.159585 9.019536 20 C 5.604383 7.834781 2.463602 5.388026 6.826729 21 C 6.488247 8.744712 3.726008 4.831388 7.672974 22 C 7.194500 9.449263 4.871074 3.508685 8.269365 23 C 7.119094 9.325149 5.080587 2.595406 8.094817 24 C 6.319817 8.473490 4.248460 3.509842 7.291794 25 C 5.511070 7.688755 2.869351 4.832799 6.616955 26 C 4.019449 4.288038 4.430357 11.330992 4.613374 27 C 4.373971 4.339794 5.201669 11.519739 4.699454 28 C 5.440421 4.880047 6.553202 12.838075 5.521021 29 C 6.127857 5.348414 7.220382 13.914232 6.198448 30 C 5.880733 5.302084 6.690170 13.767666 6.132780 31 C 4.893695 4.791771 5.357489 12.540393 5.389248 32 H 2.098298 2.150535 6.349892 9.558902 1.080579 33 H 3.232332 2.147411 6.115163 12.191551 3.146126 34 H 3.221287 4.950919 1.963135 8.148414 4.328000 35 H 5.105795 6.115718 3.316477 10.932670 6.145745 36 H 6.930475 8.963621 3.347330 7.716126 8.238603 37 H 6.854583 9.071169 4.064417 5.635305 8.067853 38 H 8.013393 10.253489 5.828138 3.489843 9.058742 39 H 6.582477 8.615320 4.889127 3.492109 7.428324 40 H 5.124752 7.183334 2.526011 5.646686 6.199988 41 H 4.167223 4.403954 4.953794 10.726483 4.499693 42 H 7.065714 6.057660 8.295675 14.919556 7.009676 43 H 6.674769 5.983861 7.446918 14.671501 6.904691 44 H 3.257404 3.977522 4.039034 10.874500 4.124144 45 H 2.507276 4.193025 2.725105 9.110779 3.744200 46 H 5.636437 6.890002 3.012705 9.667190 6.626254 47 H 6.649069 7.872719 3.492856 10.583341 7.723750 48 H 6.080356 6.863741 4.192152 11.344785 6.942602 11 12 13 14 15 11 C 0.000000 12 C 2.525108 0.000000 13 C 3.338306 1.553779 0.000000 14 C 4.763610 2.551189 1.564757 0.000000 15 C 5.836666 3.922373 2.560309 1.535477 0.000000 16 C 5.440214 2.968205 2.524609 1.506769 2.488350 17 C 7.224609 4.781358 4.818716 3.917610 4.682586 18 C 6.656603 4.355386 4.265247 3.671177 4.364108 19 C 10.295577 8.889919 8.902333 8.915031 9.287973 20 C 7.350419 5.316513 5.271410 4.934694 5.502305 21 C 8.321586 6.337031 6.501872 6.140027 6.793080 22 C 9.186789 7.408097 7.564884 7.337223 7.909863 23 C 9.182902 7.600875 7.599828 7.532851 7.952322 24 C 8.311260 6.775535 6.581254 6.594140 6.890020 25 C 7.351512 5.590369 5.332906 5.234359 5.578159 26 C 3.218704 2.511125 1.525907 2.538519 3.007611 27 C 3.594272 3.568231 2.531950 3.626533 3.679374 28 C 4.231198 4.701710 3.805629 4.778088 4.686909 29 C 4.544697 5.060066 4.349800 5.135304 5.135911 30 C 4.247442 4.377212 3.848705 4.432476 4.675549 31 C 3.590099 3.101875 2.562896 3.130313 3.640683 32 H 3.129499 4.456347 5.201693 6.627616 7.607782 33 H 1.080466 2.859500 3.525293 4.819732 5.835877 34 H 4.320159 2.642015 1.924537 2.506103 3.095762 35 H 4.891575 2.755458 2.167038 1.092234 2.154473 36 H 8.152834 5.741629 5.878346 4.954247 5.681155 37 H 8.565816 6.486505 6.789321 6.304244 7.070682 38 H 10.016878 8.261234 8.521477 8.266709 8.890070 39 H 8.559060 7.238008 6.926169 7.070358 7.228888 40 H 6.814749 5.122679 4.628489 4.612838 4.800551 41 H 3.888693 3.809279 2.723165 3.865648 3.822815 42 H 5.368429 6.104331 5.432628 6.187439 6.104857 43 H 4.907962 5.058461 4.698034 5.108839 5.393082 44 H 2.747447 1.090606 2.190003 2.816970 4.234821 45 H 3.311936 1.090274 2.180216 2.755692 4.192411 46 H 6.006837 4.217936 2.780589 2.168608 1.091872 47 H 6.797543 4.718040 3.511955 2.172525 1.092490 48 H 5.802100 4.243720 2.823049 2.173559 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.432441 0.000000 18 C 2.226920 1.365836 0.000000 19 C 7.736142 6.614011 5.703245 0.000000 20 C 3.596848 2.537528 1.474894 4.228443 0.000000 21 C 4.717219 3.035767 2.503709 3.719931 1.399997 22 C 5.973251 4.412245 3.775715 2.453569 2.420812 23 C 6.317164 5.202916 4.267434 1.435822 2.792622 24 C 5.538555 4.938335 3.764744 2.454581 2.420669 25 C 4.155815 3.755644 2.486774 3.721170 1.399585 26 C 3.868654 6.247975 5.757937 10.280611 6.763065 27 C 4.884665 7.249577 6.570265 10.534382 7.386512 28 C 6.140741 8.541997 7.923984 11.873377 8.768433 29 C 6.587700 8.993615 8.561212 12.910236 9.555542 30 C 5.876133 8.212891 7.960432 12.712966 9.089091 31 C 4.529285 6.847235 6.601767 11.464825 7.753731 32 H 6.784264 7.985570 7.070968 8.817286 7.136523 33 H 5.703792 7.626014 7.192519 11.208473 8.038134 34 H 2.482082 4.232836 3.212595 7.093189 3.804625 35 H 2.118761 4.263686 4.327417 9.791924 5.698355 36 H 3.491119 1.079706 2.207708 6.609333 2.938438 37 H 4.822613 2.755140 2.728814 4.585257 2.160585 38 H 6.860455 5.078871 4.649420 2.673841 3.403958 39 H 6.180282 5.874667 4.633555 2.675700 3.403776 40 H 3.777713 4.021156 2.685760 4.594968 2.150342 41 H 4.906479 7.155892 6.302735 9.784097 6.933535 42 H 7.653235 10.061268 9.639475 13.931322 10.628328 43 H 6.519412 8.768617 8.656597 13.598996 9.859385 44 H 3.364999 5.108850 4.956851 9.787613 6.061366 45 H 2.571080 3.932481 3.503402 8.026714 4.416910 46 H 2.773301 4.808071 4.210798 8.606339 5.114796 47 H 2.698637 4.496469 4.418895 9.475758 5.616325 48 H 3.440769 5.714581 5.416882 10.262732 6.546257 21 22 23 24 25 21 C 0.000000 22 C 1.385660 0.000000 23 C 2.407732 1.399420 0.000000 24 C 2.788298 2.425630 1.398862 0.000000 25 C 2.413782 2.788709 2.407965 1.386214 0.000000 26 C 8.017692 9.057213 9.017305 7.925506 6.721007 27 C 8.700797 9.607790 9.369796 8.165106 7.085487 28 C 10.083705 10.991684 10.732515 9.508592 8.452435 29 C 10.831535 11.838560 11.707081 10.540079 9.403426 30 C 10.298570 11.404721 11.435343 10.363231 9.138774 31 C 8.939931 10.069605 10.158849 9.136502 7.880576 32 H 7.891728 8.318261 8.038101 7.289834 6.808736 33 H 9.039499 9.991367 10.044104 9.153051 8.110591 34 H 5.122717 6.005850 5.841762 4.729630 3.552160 35 H 6.791144 8.060115 8.386623 7.536514 6.163903 36 H 2.942668 4.261199 5.270437 5.278087 4.278234 37 H 1.084506 2.133867 3.385980 3.872550 3.401238 38 H 2.147517 1.083892 2.156523 3.407077 3.872570 39 H 3.872247 3.407236 2.156058 1.083959 2.147910 40 H 3.394904 3.872251 3.391261 2.143014 1.083557 41 H 8.268012 9.060752 8.690351 7.431820 6.452999 42 H 11.910168 12.906523 12.747830 11.561533 10.446236 43 H 11.020480 12.178387 12.293101 11.268480 10.011905 44 H 6.998353 8.149405 8.469051 7.716147 6.493056 45 H 5.337231 6.425040 6.719970 6.017162 4.843235 46 H 6.472765 7.461391 7.333903 6.174887 4.942544 47 H 6.820301 7.978883 8.124027 7.152697 5.835882 48 H 7.850384 8.954423 8.949568 7.837658 6.554229 26 27 28 29 30 26 C 0.000000 27 C 1.393602 0.000000 28 C 2.405846 1.385409 0.000000 29 C 2.824378 2.428564 1.385208 0.000000 30 C 2.442717 2.786157 2.381541 1.390349 0.000000 31 C 1.394685 2.379037 2.721097 2.393672 1.384246 32 H 5.588515 5.537681 6.329148 7.094857 7.135214 33 H 3.029585 3.498456 3.872574 3.871213 3.441319 34 H 3.196437 3.605351 4.990046 5.874790 5.635183 35 H 2.754580 4.033191 4.992509 5.051334 4.098963 36 H 7.301493 8.324770 9.611717 10.032301 9.206819 37 H 8.312042 9.135193 10.502607 11.135282 10.478162 38 H 10.027797 10.623495 12.007834 12.823680 12.343574 39 H 8.155439 8.211471 9.503518 10.628527 10.592787 40 H 5.917447 6.166345 7.512522 8.514112 8.341526 41 H 2.145580 1.081683 2.146396 3.402989 3.867733 42 H 3.907357 3.404098 2.146965 1.083180 2.162643 43 H 3.409775 3.869085 3.378219 2.162606 1.083431 44 H 2.742698 3.983257 4.915564 4.970295 4.040163 45 H 3.459849 4.472911 5.691990 6.117534 5.422175 46 H 3.338383 3.679193 4.777096 5.489791 5.266747 47 H 4.013264 4.739021 5.667045 5.998517 5.441770 48 H 2.671337 3.197810 3.955151 4.281532 3.896950 31 32 33 34 35 31 C 0.000000 32 H 6.430183 0.000000 33 H 2.986348 4.160446 0.000000 34 H 4.435926 4.962780 4.888550 0.000000 35 H 2.824498 7.126791 4.744438 3.506458 0.000000 36 H 7.844039 8.799365 8.560730 5.272823 5.208876 37 H 9.098575 8.353982 9.218912 5.653896 6.801711 38 H 10.994335 9.064687 10.826490 7.026867 8.926685 39 H 9.441184 7.335362 9.425455 5.010351 8.075637 40 H 7.140621 6.458628 7.532086 2.773040 5.626141 41 H 3.366816 5.194616 4.071494 3.162511 4.514273 42 H 3.386769 7.859103 4.633183 6.927759 6.059121 43 H 2.135427 7.925535 3.971477 6.557502 4.574006 44 H 2.804694 5.158268 2.717868 3.628283 2.576436 45 H 4.104437 4.590790 3.805524 2.533677 3.065481 46 H 4.274686 7.372117 6.161333 2.666086 3.060740 47 H 4.447549 8.574650 6.764588 3.914035 2.513471 48 H 3.096710 7.837926 5.638737 3.755378 2.473876 36 37 38 39 40 36 H 0.000000 37 H 2.339112 0.000000 38 H 4.727835 2.458927 0.000000 39 H 6.288244 4.956458 4.301497 0.000000 40 H 4.743752 4.297003 4.956119 2.473274 0.000000 41 H 8.232165 8.814358 10.099374 7.375127 5.487539 42 H 11.095841 12.218426 13.895934 11.609958 9.537479 43 H 9.712932 11.115688 13.084707 11.551021 9.257346 44 H 6.001464 7.001816 8.946054 8.239936 6.074103 45 H 4.841200 5.443289 7.238492 6.591160 4.549982 46 H 5.817603 6.908098 8.488263 6.397485 4.055929 47 H 5.386436 7.008657 8.912529 7.565568 5.166461 48 H 6.710934 8.129077 9.944494 8.101256 5.713289 41 42 43 44 45 41 H 0.000000 42 H 4.287496 0.000000 43 H 4.950737 2.519794 0.000000 44 H 4.468595 5.966612 4.518307 0.000000 45 H 4.545901 7.172436 6.075067 1.772619 0.000000 46 H 3.510187 6.450978 6.104896 4.765819 4.403841 47 H 4.901144 6.919381 6.027942 4.918581 4.846902 48 H 3.546675 5.183995 4.601589 4.430570 4.750823 46 47 48 46 H 0.000000 47 H 1.776439 0.000000 48 H 1.774027 1.771496 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327162 0.0729314 0.0654025 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.7800245161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.7376037541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.008230 0.000677 0.003151 Rot= 1.000000 0.000141 -0.000113 0.000109 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3666 3665. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2802 2683. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98774272 A.U. after 10 cycles NFock= 10 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 -0.000182654 0.000131353 -0.000065455 2 9 -0.000429683 -0.000151210 0.000059330 3 9 -0.000567146 0.000180961 0.000293701 4 8 -0.001026470 -0.000384514 0.000760249 5 7 -0.000601312 -0.000790428 0.000218548 6 7 -0.000077583 0.000068748 -0.000134197 7 7 -0.000496082 -0.000318025 0.000052739 8 7 0.000019974 0.000140998 -0.000348454 9 7 -0.000271287 0.000123634 -0.000161079 10 6 0.000091407 0.000110683 -0.000102449 11 6 0.000589137 0.000516914 0.000066684 12 6 0.000537972 0.000214711 0.000216596 13 6 0.000255885 0.000013886 0.000138736 14 6 0.000340378 0.000076099 0.000069266 15 6 -0.000004364 -0.000005191 0.000055030 16 6 0.000251031 -0.000275804 0.000064748 17 6 -0.000037120 0.000099130 0.000028404 18 6 0.000186832 -0.000088349 -0.000191542 19 6 0.000430936 -0.000212756 0.000245199 20 6 0.000072093 0.000005378 0.000000589 21 6 0.000209688 -0.000155448 -0.000214756 22 6 0.000006495 0.000032228 -0.000418754 23 6 0.000066197 -0.000048057 0.000140784 24 6 -0.000427207 0.000162122 0.000162717 25 6 -0.000119089 0.000033282 0.000114820 26 6 0.000074666 0.000025667 -0.000192673 27 6 -0.000099441 -0.000132000 -0.000050954 28 6 0.000597830 -0.000159940 -0.000446637 29 6 -0.000008986 -0.000005060 0.000048128 30 6 0.000034941 -0.000043351 0.000050808 31 6 0.000232294 0.000059603 -0.000149037 32 1 -0.000002508 0.000010992 -0.000007831 33 1 0.000008051 -0.000038507 -0.000138217 34 1 0.000323591 0.000376204 -0.000282183 35 1 -0.000131768 0.000316713 -0.000159692 36 1 0.000035708 -0.000012772 -0.000007341 37 1 -0.000068994 0.000089339 -0.000035095 38 1 0.000119511 -0.000052683 0.000043833 39 1 0.000044917 -0.000016557 0.000102940 40 1 -0.000093922 0.000078849 -0.000027600 41 1 -0.000028166 0.000106426 0.000036685 42 1 0.000070366 -0.000037889 0.000015226 43 1 -0.000061388 0.000004234 0.000047022 44 1 -0.000009122 -0.000034743 -0.000070152 45 1 0.000084316 -0.000022045 0.000165529 46 1 0.000015850 0.000066703 -0.000011449 47 1 -0.000032185 -0.000080570 0.000011126 48 1 0.000076413 0.000021043 0.000006109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026470 RMS 0.000234177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000731315 RMS 0.000165343 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= -4.17D-05 DEPred=-6.03D-05 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 2.5227D-01 2.6881D-01 Trust test= 6.91D-01 RLast= 8.96D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00299 0.00601 0.00707 0.00879 Eigenvalues --- 0.01099 0.01110 0.01287 0.01533 0.01606 Eigenvalues --- 0.01657 0.01690 0.01740 0.01797 0.01947 Eigenvalues --- 0.02045 0.02107 0.02113 0.02157 0.02163 Eigenvalues --- 0.02192 0.02192 0.02204 0.02208 0.02217 Eigenvalues --- 0.02221 0.02227 0.02242 0.02251 0.02260 Eigenvalues --- 0.02263 0.02272 0.02279 0.02377 0.02465 Eigenvalues --- 0.02526 0.02561 0.02962 0.04215 0.04534 Eigenvalues --- 0.05037 0.05371 0.05436 0.05601 0.05618 Eigenvalues --- 0.05878 0.06570 0.07727 0.09486 0.12621 Eigenvalues --- 0.15640 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16054 0.16382 0.17222 Eigenvalues --- 0.17731 0.18775 0.20585 0.21999 0.22190 Eigenvalues --- 0.22492 0.22736 0.23125 0.23508 0.23715 Eigenvalues --- 0.23844 0.24283 0.24626 0.24930 0.24994 Eigenvalues --- 0.24996 0.25000 0.25000 0.25045 0.25720 Eigenvalues --- 0.26222 0.26759 0.27893 0.28924 0.29270 Eigenvalues --- 0.30815 0.31014 0.32988 0.34490 0.34537 Eigenvalues --- 0.34620 0.34640 0.34755 0.34921 0.35140 Eigenvalues --- 0.35403 0.35484 0.35504 0.35558 0.35568 Eigenvalues --- 0.35610 0.35691 0.35858 0.35938 0.36043 Eigenvalues --- 0.36852 0.39954 0.40379 0.42012 0.42589 Eigenvalues --- 0.43237 0.43263 0.45140 0.45835 0.46384 Eigenvalues --- 0.46798 0.46867 0.46958 0.47164 0.47587 Eigenvalues --- 0.47947 0.48058 0.48247 0.49931 0.51945 Eigenvalues --- 0.53059 0.53668 0.54051 0.56810 0.59504 Eigenvalues --- 0.62911 0.64409 1.28484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.38553521D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.43691 0.18807 0.10871 0.12244 0.14387 Iteration 1 RMS(Cart)= 0.01022842 RMS(Int)= 0.00002724 Iteration 2 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27853 0.00002 0.00100 -0.00077 0.00023 3.27876 R2 3.24772 0.00009 0.00018 0.00012 0.00030 3.24802 R3 2.56163 0.00034 0.00043 0.00007 0.00050 2.56213 R4 2.53848 -0.00066 -0.00139 0.00030 -0.00109 2.53739 R5 2.65155 -0.00048 -0.00119 0.00024 -0.00094 2.65061 R6 1.83897 -0.00046 -0.00109 0.00041 -0.00068 1.83829 R7 2.55507 -0.00011 0.00014 -0.00042 -0.00028 2.55479 R8 2.54210 0.00033 0.00080 -0.00008 0.00072 2.54282 R9 2.73359 -0.00065 -0.00110 -0.00037 -0.00147 2.73212 R10 2.49396 0.00003 -0.00012 0.00010 -0.00002 2.49394 R11 2.56931 -0.00016 -0.00005 -0.00016 -0.00020 2.56911 R12 2.49470 -0.00050 -0.00076 -0.00023 -0.00099 2.49371 R13 2.46090 -0.00036 -0.00049 0.00008 -0.00041 2.46050 R14 2.60723 -0.00023 -0.00010 -0.00026 -0.00036 2.60686 R15 2.19130 -0.00033 -0.00013 -0.00008 -0.00021 2.19109 R16 2.04200 -0.00001 0.00000 -0.00009 -0.00009 2.04191 R17 2.04178 0.00008 0.00012 0.00006 0.00018 2.04196 R18 2.93622 -0.00006 0.00026 -0.00061 -0.00035 2.93587 R19 2.06095 0.00000 0.00012 0.00011 0.00023 2.06118 R20 2.06032 0.00015 0.00015 0.00025 0.00040 2.06072 R21 2.95696 -0.00073 -0.00036 -0.00089 -0.00124 2.95572 R22 2.88355 0.00021 0.00045 -0.00011 0.00034 2.88389 R23 2.90163 -0.00004 -0.00014 0.00012 -0.00002 2.90161 R24 2.84738 -0.00056 -0.00036 -0.00063 -0.00099 2.84639 R25 2.06402 0.00032 0.00026 0.00022 0.00048 2.06450 R26 2.06334 -0.00003 -0.00009 0.00003 -0.00006 2.06328 R27 2.06451 0.00007 0.00003 0.00016 0.00018 2.06469 R28 2.06414 0.00000 0.00009 -0.00013 -0.00005 2.06409 R29 2.58106 0.00015 0.00004 0.00011 0.00015 2.58121 R30 2.04035 -0.00002 0.00000 -0.00006 -0.00006 2.04029 R31 2.78715 -0.00006 -0.00014 0.00000 -0.00013 2.78701 R32 2.71331 0.00020 0.00006 0.00032 0.00038 2.71369 R33 2.64561 -0.00028 -0.00018 -0.00031 -0.00049 2.64512 R34 2.64483 -0.00034 -0.00012 -0.00047 -0.00059 2.64424 R35 2.61852 0.00001 -0.00017 0.00019 0.00002 2.61854 R36 2.04942 0.00008 0.00013 0.00005 0.00018 2.04960 R37 2.64452 -0.00024 -0.00001 -0.00040 -0.00041 2.64410 R38 2.04826 0.00003 0.00010 -0.00004 0.00006 2.04832 R39 2.64347 -0.00019 -0.00007 -0.00026 -0.00033 2.64313 R40 2.61957 0.00005 -0.00017 0.00024 0.00008 2.61964 R41 2.04839 0.00001 0.00010 -0.00009 0.00001 2.04840 R42 2.04763 0.00001 0.00003 0.00001 0.00004 2.04767 R43 2.63353 -0.00001 0.00003 -0.00011 -0.00009 2.63344 R44 2.63557 0.00004 -0.00007 0.00015 0.00008 2.63565 R45 2.61804 0.00007 0.00023 -0.00012 0.00011 2.61815 R46 2.04408 -0.00007 -0.00004 -0.00003 -0.00008 2.04401 R47 2.61766 -0.00006 0.00021 -0.00025 -0.00005 2.61762 R48 2.62738 0.00005 -0.00011 0.00017 0.00007 2.62745 R49 2.04691 -0.00002 0.00004 -0.00007 -0.00003 2.04688 R50 2.61585 -0.00010 -0.00007 -0.00008 -0.00015 2.61570 R51 2.04739 0.00003 0.00004 0.00003 0.00006 2.04745 A1 1.56294 -0.00030 -0.00026 -0.00040 -0.00066 1.56228 A2 1.86352 0.00027 0.00106 0.00106 0.00212 1.86564 A3 1.91328 -0.00013 -0.00071 0.00074 0.00003 1.91331 A4 2.10792 0.00007 -0.00093 0.00056 -0.00038 2.10754 A5 2.25971 0.00006 0.00148 -0.00118 0.00031 2.26001 A6 1.78644 0.00002 0.00084 -0.00131 -0.00047 1.78597 A7 1.78459 0.00015 0.00083 -0.00095 -0.00012 1.78448 A8 1.95888 -0.00014 -0.00019 -0.00003 -0.00023 1.95865 A9 2.01117 -0.00005 -0.00087 0.00137 0.00050 2.01167 A10 2.12189 0.00004 0.00055 -0.00075 -0.00020 2.12169 A11 2.15010 0.00001 0.00032 -0.00062 -0.00030 2.14980 A12 1.92925 0.00001 -0.00009 0.00014 0.00005 1.92930 A13 2.14417 0.00002 -0.00032 0.00042 0.00010 2.14427 A14 2.20973 -0.00003 0.00042 -0.00056 -0.00014 2.20959 A15 1.95536 -0.00018 -0.00048 -0.00008 -0.00056 1.95480 A16 1.90421 0.00010 0.00159 -0.00122 0.00037 1.90457 A17 1.85664 -0.00001 -0.00059 0.00036 -0.00024 1.85640 A18 1.93034 -0.00003 -0.00076 0.00003 -0.00073 1.92962 A19 1.91723 0.00011 0.00031 0.00028 0.00060 1.91783 A20 1.89789 0.00001 -0.00004 0.00067 0.00063 1.89851 A21 1.91583 -0.00028 0.00061 -0.00086 -0.00025 1.91558 A22 1.93049 -0.00008 -0.00130 0.00025 -0.00105 1.92945 A23 1.86659 0.00032 0.00042 0.00043 0.00084 1.86743 A24 1.91610 0.00021 0.00030 -0.00036 -0.00006 1.91604 A25 1.90672 0.00024 0.00004 0.00066 0.00070 1.90742 A26 1.92744 -0.00041 -0.00005 -0.00010 -0.00015 1.92728 A27 1.94333 0.00016 -0.00082 0.00058 -0.00024 1.94309 A28 1.92937 -0.00038 -0.00126 -0.00088 -0.00214 1.92723 A29 1.88445 -0.00001 0.00053 -0.00022 0.00031 1.88475 A30 1.91555 0.00000 0.00046 -0.00100 -0.00054 1.91502 A31 1.90211 -0.00003 0.00054 0.00071 0.00125 1.90337 A32 1.88773 0.00027 0.00061 0.00087 0.00148 1.88921 A33 1.92182 -0.00008 -0.00071 0.00001 -0.00070 1.92112 A34 1.92658 0.00009 0.00047 0.00019 0.00066 1.92725 A35 1.92822 -0.00003 -0.00012 0.00008 -0.00004 1.92817 A36 1.89944 0.00001 0.00035 -0.00021 0.00014 1.89958 A37 1.89590 0.00000 -0.00024 -0.00018 -0.00042 1.89548 A38 1.89115 0.00002 0.00027 0.00010 0.00036 1.89151 A39 1.98390 0.00037 0.00017 0.00048 0.00066 1.98456 A40 2.14184 0.00034 -0.00084 0.00111 0.00027 2.14211 A41 2.15731 -0.00071 0.00069 -0.00157 -0.00088 2.15643 A42 1.92603 0.00006 -0.00011 0.00042 0.00031 1.92634 A43 2.11129 0.00000 0.00066 -0.00052 0.00014 2.11143 A44 2.24564 -0.00006 -0.00058 0.00013 -0.00045 2.24519 A45 1.99290 0.00000 0.00040 -0.00047 -0.00007 1.99283 A46 2.08185 0.00000 -0.00019 0.00014 -0.00005 2.08180 A47 2.20838 0.00001 -0.00022 0.00034 0.00012 2.20850 A48 2.11363 0.00006 0.00024 0.00007 0.00031 2.11394 A49 2.09039 0.00004 -0.00013 0.00020 0.00008 2.09046 A50 2.07917 -0.00011 -0.00011 -0.00028 -0.00038 2.07878 A51 2.10645 0.00007 0.00005 0.00018 0.00023 2.10668 A52 2.09960 -0.00011 -0.00035 -0.00020 -0.00055 2.09906 A53 2.07697 0.00004 0.00028 0.00002 0.00030 2.07727 A54 2.08834 0.00014 0.00029 0.00020 0.00049 2.08883 A55 2.10019 0.00007 0.00033 0.00016 0.00049 2.10068 A56 2.09461 -0.00021 -0.00062 -0.00036 -0.00098 2.09363 A57 2.09173 0.00015 0.00020 0.00023 0.00043 2.09217 A58 2.09384 0.00016 0.00038 0.00023 0.00061 2.09445 A59 2.09761 -0.00031 -0.00058 -0.00046 -0.00105 2.09657 A60 2.08868 0.00021 0.00046 0.00031 0.00077 2.08945 A61 2.09458 -0.00022 -0.00064 -0.00036 -0.00100 2.09358 A62 2.09992 0.00001 0.00018 0.00005 0.00023 2.10015 A63 2.10607 -0.00001 -0.00012 0.00005 -0.00007 2.10599 A64 2.08472 -0.00012 -0.00053 -0.00013 -0.00066 2.08406 A65 2.09239 0.00013 0.00065 0.00008 0.00073 2.09312 A66 2.09813 0.00015 0.00022 -0.00033 -0.00011 2.09802 A67 2.14025 -0.00016 -0.00027 0.00025 -0.00001 2.14024 A68 2.04428 0.00001 0.00006 0.00008 0.00015 2.04442 A69 2.09317 0.00001 0.00021 -0.00013 0.00008 2.09325 A70 2.08824 -0.00004 -0.00046 0.00010 -0.00036 2.08788 A71 2.10175 0.00004 0.00024 0.00002 0.00027 2.10201 A72 2.07006 0.00011 0.00056 -0.00013 0.00043 2.07048 A73 2.07586 -0.00005 0.00001 -0.00014 -0.00013 2.07573 A74 2.13726 -0.00006 -0.00057 0.00027 -0.00030 2.13697 A75 2.06288 0.00004 0.00042 -0.00019 0.00023 2.06311 A76 2.10093 -0.00010 -0.00079 0.00020 -0.00059 2.10034 A77 2.11937 0.00006 0.00037 -0.00001 0.00037 2.11974 A78 2.08121 0.00001 -0.00008 0.00010 0.00002 2.08122 A79 2.11896 0.00007 0.00044 -0.00005 0.00039 2.11934 A80 2.08302 -0.00008 -0.00036 -0.00005 -0.00040 2.08262 A81 2.08436 0.00003 0.00015 0.00017 0.00032 2.08468 A82 2.05118 -0.00001 -0.00010 -0.00002 -0.00011 2.05107 A83 2.14757 -0.00002 -0.00004 -0.00014 -0.00018 2.14739 A84 3.14197 -0.00013 -0.00118 -0.00130 -0.00248 3.13949 A85 3.14285 0.00004 0.00082 -0.00119 -0.00037 3.14248 D1 0.00007 0.00000 0.00029 -0.00220 -0.00191 -0.00184 D2 3.12441 0.00004 0.00258 -0.00047 0.00212 3.12653 D3 0.00861 -0.00002 -0.00064 0.00168 0.00103 0.00965 D4 -3.11208 0.00001 0.00064 0.00056 0.00120 -3.11088 D5 1.23116 -0.00027 -0.01538 0.00635 -0.00903 1.22214 D6 -0.88581 -0.00030 -0.01531 0.00720 -0.00811 -0.89392 D7 -2.98545 0.00004 -0.01476 0.00692 -0.00784 -2.99329 D8 0.00660 -0.00001 0.00009 0.00022 0.00032 0.00692 D9 3.08229 0.00000 -0.00212 0.00193 -0.00020 3.08209 D10 -0.00837 0.00001 -0.00014 0.00001 -0.00013 -0.00850 D11 3.14111 -0.00006 -0.00139 -0.00078 -0.00217 3.13894 D12 -3.07659 0.00000 0.00246 -0.00198 0.00048 -3.07611 D13 0.07289 -0.00007 0.00122 -0.00278 -0.00156 0.07133 D14 -1.60071 -0.00005 -0.00426 0.00202 -0.00223 -1.60294 D15 2.53903 0.00004 -0.00408 0.00290 -0.00118 2.53784 D16 0.49454 -0.00002 -0.00452 0.00255 -0.00198 0.49256 D17 1.46043 -0.00004 -0.00709 0.00421 -0.00288 1.45755 D18 -0.68302 0.00004 -0.00692 0.00508 -0.00183 -0.68485 D19 -2.72751 -0.00002 -0.00736 0.00473 -0.00263 -2.73014 D20 -0.00296 0.00000 -0.00002 -0.00040 -0.00042 -0.00339 D21 3.13188 0.00000 -0.00025 0.00018 -0.00008 3.13180 D22 -0.00182 0.00001 -0.00007 0.00042 0.00035 -0.00147 D23 -3.13653 0.00001 0.00017 -0.00017 0.00000 -3.13654 D24 0.00602 -0.00001 0.00013 -0.00025 -0.00012 0.00590 D25 3.13935 0.00007 0.00143 0.00060 0.00202 3.14137 D26 -0.00876 0.00002 0.00015 0.00208 0.00223 -0.00652 D27 -3.13292 -0.00003 -0.00215 0.00030 -0.00185 -3.13477 D28 0.01583 -0.00004 -0.00067 -0.00076 -0.00143 0.01440 D29 -3.13711 -0.00002 -0.00071 -0.00067 -0.00138 -3.13850 D30 0.92826 0.00016 0.00045 0.00104 0.00149 0.92976 D31 3.05387 0.00003 -0.00058 0.00058 0.00000 3.05386 D32 -1.11332 -0.00019 -0.00043 0.00064 0.00021 -1.11310 D33 3.05683 0.00015 0.00162 -0.00056 0.00106 3.05789 D34 -1.10075 0.00001 0.00059 -0.00103 -0.00044 -1.10119 D35 1.01525 -0.00021 0.00074 -0.00096 -0.00023 1.01503 D36 -1.13125 0.00022 0.00128 0.00047 0.00176 -1.12950 D37 0.99435 0.00008 0.00026 0.00000 0.00026 0.99461 D38 3.11035 -0.00014 0.00041 0.00007 0.00047 3.11083 D39 -1.03144 -0.00014 -0.00157 -0.00106 -0.00263 -1.03407 D40 1.10263 -0.00029 -0.00242 -0.00256 -0.00497 1.09766 D41 -3.11881 -0.00020 -0.00208 -0.00214 -0.00422 -3.12303 D42 3.13494 0.00012 -0.00169 0.00008 -0.00161 3.13333 D43 -1.01418 -0.00003 -0.00253 -0.00141 -0.00395 -1.01813 D44 1.04756 0.00006 -0.00220 -0.00099 -0.00319 1.04436 D45 1.03143 -0.00006 -0.00190 -0.00044 -0.00234 1.02909 D46 -3.11768 -0.00021 -0.00274 -0.00194 -0.00468 -3.12236 D47 -1.05595 -0.00011 -0.00241 -0.00152 -0.00393 -1.05987 D48 -0.02356 -0.00017 -0.00905 -0.00195 -0.01100 -0.03455 D49 -3.12924 -0.00026 -0.00966 -0.00202 -0.01168 -3.14092 D50 2.04894 -0.00019 -0.00807 -0.00237 -0.01044 2.03850 D51 -1.05674 -0.00029 -0.00868 -0.00244 -0.01112 -1.06786 D52 -2.12515 -0.00003 -0.00770 -0.00246 -0.01016 -2.13530 D53 1.05236 -0.00013 -0.00831 -0.00253 -0.01084 1.04152 D54 1.00729 -0.00017 -0.00114 -0.00273 -0.00388 1.00342 D55 3.10488 -0.00016 -0.00087 -0.00286 -0.00373 3.10115 D56 -1.08693 -0.00010 -0.00031 -0.00257 -0.00288 -1.08981 D57 -1.13473 0.00019 0.00068 -0.00131 -0.00062 -1.13536 D58 0.96285 0.00021 0.00096 -0.00144 -0.00048 0.96237 D59 3.05423 0.00027 0.00152 -0.00114 0.00038 3.05460 D60 3.08415 -0.00011 -0.00065 -0.00220 -0.00285 3.08130 D61 -1.10145 -0.00010 -0.00037 -0.00233 -0.00270 -1.10415 D62 0.98992 -0.00004 0.00019 -0.00203 -0.00185 0.98808 D63 2.37783 -0.00008 -0.00168 -0.00250 -0.00418 2.37364 D64 -0.78274 -0.00003 0.00083 -0.00057 0.00026 -0.78247 D65 -1.75509 -0.00013 -0.00325 -0.00305 -0.00629 -1.76138 D66 1.36753 -0.00008 -0.00073 -0.00111 -0.00185 1.36569 D67 0.31810 -0.00001 -0.00197 -0.00225 -0.00422 0.31388 D68 -2.84246 0.00005 0.00055 -0.00032 0.00023 -2.84223 D69 -0.01545 0.00003 0.00087 -0.00090 -0.00004 -0.01549 D70 3.13847 0.00002 0.00092 -0.00100 -0.00008 3.13838 D71 3.10319 0.00001 -0.00052 0.00031 -0.00020 3.10298 D72 -0.02608 -0.00001 -0.00047 0.00021 -0.00025 -0.02633 D73 2.82811 0.00000 -0.00159 0.00173 0.00014 2.82826 D74 -0.31204 0.00000 -0.00192 0.00177 -0.00015 -0.31219 D75 -0.32637 0.00002 -0.00164 0.00183 0.00019 -0.32617 D76 2.81666 0.00001 -0.00197 0.00187 -0.00010 2.81656 D77 3.13083 -0.00001 -0.00078 0.00023 -0.00055 3.13029 D78 -0.03012 -0.00003 -0.00124 -0.00002 -0.00126 -0.03138 D79 -0.01219 -0.00001 -0.00044 0.00019 -0.00025 -0.01244 D80 3.11004 -0.00002 -0.00090 -0.00006 -0.00096 3.10908 D81 -3.13450 0.00002 0.00075 -0.00011 0.00064 -3.13386 D82 0.00143 0.00002 0.00091 0.00001 0.00091 0.00235 D83 0.00850 0.00001 0.00042 -0.00007 0.00035 0.00885 D84 -3.13875 0.00002 0.00058 0.00005 0.00062 -3.13813 D85 0.00735 0.00000 0.00008 -0.00018 -0.00009 0.00726 D86 3.13898 -0.00001 -0.00001 -0.00023 -0.00024 3.13874 D87 -3.11513 0.00002 0.00054 0.00007 0.00062 -3.11451 D88 0.01650 0.00001 0.00045 0.00002 0.00047 0.01697 D89 3.13913 0.00001 0.00041 -0.00003 0.00038 3.13952 D90 0.00127 0.00001 0.00031 0.00005 0.00035 0.00162 D91 0.00748 0.00001 0.00050 0.00002 0.00052 0.00800 D92 -3.13039 0.00001 0.00040 0.00009 0.00049 -3.12990 D93 3.14043 0.00000 -0.00044 0.00015 -0.00029 3.14014 D94 0.00148 -0.00001 -0.00050 -0.00005 -0.00056 0.00092 D95 -0.00490 -0.00001 -0.00033 0.00008 -0.00026 -0.00515 D96 3.13934 -0.00001 -0.00040 -0.00013 -0.00053 3.13882 D97 -0.00005 0.00000 -0.00003 -0.00007 -0.00010 -0.00015 D98 -3.13596 -0.00001 -0.00019 -0.00018 -0.00037 -3.13633 D99 3.13889 0.00000 0.00003 0.00014 0.00017 3.13906 D100 0.00298 0.00000 -0.00012 0.00002 -0.00010 0.00288 D101 -3.10705 -0.00002 0.00026 -0.00046 -0.00020 -3.10726 D102 0.02734 -0.00008 -0.00116 -0.00051 -0.00167 0.02566 D103 0.00056 0.00007 0.00083 -0.00039 0.00044 0.00099 D104 3.13495 0.00000 -0.00059 -0.00044 -0.00103 3.13392 D105 -0.02338 -0.00014 -0.00159 -0.00081 -0.00239 -0.02577 D106 3.10520 0.00004 -0.00052 0.00094 0.00042 3.10562 D107 -3.13010 -0.00024 -0.00218 -0.00087 -0.00305 -3.13315 D108 -0.00152 -0.00005 -0.00111 0.00088 -0.00024 -0.00176 D109 3.14037 -0.00002 -0.00016 0.00016 0.00000 3.14037 D110 0.00063 -0.00003 0.00005 -0.00028 -0.00022 0.00041 D111 0.00604 0.00004 0.00128 0.00020 0.00148 0.00752 D112 -3.13371 0.00003 0.00149 -0.00023 0.00126 -3.13245 D113 -3.14063 -0.00003 -0.00049 0.00005 -0.00044 -3.14106 D114 -0.00075 0.00001 -0.00005 -0.00002 -0.00007 -0.00083 D115 -0.00089 -0.00003 -0.00070 0.00049 -0.00021 -0.00110 D116 3.13898 0.00002 -0.00026 0.00041 0.00015 3.13913 D117 -0.00004 0.00004 0.00043 -0.00002 0.00041 0.00037 D118 3.14019 0.00008 0.00092 0.00015 0.00107 3.14125 D119 -3.13990 0.00000 -0.00001 0.00006 0.00005 -3.13985 D120 0.00033 0.00004 0.00048 0.00022 0.00070 0.00103 D121 3.13009 0.00018 0.00153 0.00104 0.00257 3.13266 D122 0.00128 0.00000 0.00048 -0.00068 -0.00019 0.00108 D123 -0.01017 0.00014 0.00106 0.00087 0.00193 -0.00824 D124 -3.13898 -0.00004 0.00001 -0.00084 -0.00083 -3.13982 Item Value Threshold Converged? Maximum Force 0.000731 0.000002 NO RMS Force 0.000165 0.000001 NO Maximum Displacement 0.046916 0.000006 NO RMS Displacement 0.010231 0.000004 NO Predicted change in Energy=-1.944843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993758 7.914542 6.665452 2 9 0 -2.026774 10.805194 2.836929 3 9 0 2.392068 9.499542 -0.016354 4 8 0 1.072448 8.395368 4.448245 5 7 0 1.122531 11.153070 5.093969 6 7 0 2.131603 10.886813 5.953396 7 7 0 2.739801 12.500340 4.487825 8 7 0 -0.507115 7.361480 6.483822 9 7 0 3.787711 4.300338 11.993176 10 6 0 3.072504 11.719675 5.549968 11 6 0 1.506443 12.109231 4.228515 12 6 0 -0.106262 10.392561 5.138164 13 6 0 -0.067613 9.168124 4.182696 14 6 0 -1.364824 8.313442 4.364815 15 6 0 -1.369009 7.097792 3.426823 16 6 0 -1.495105 7.853729 5.793262 17 6 0 -2.209366 7.227917 8.032009 18 6 0 -0.888508 7.008762 7.761761 19 6 0 2.999099 4.760843 11.278746 20 6 0 0.112767 6.437013 8.681357 21 6 0 -0.106770 6.409497 10.063497 22 6 0 0.834017 5.858148 10.918491 23 6 0 2.020178 5.330905 10.396190 24 6 0 2.255250 5.362373 9.017759 25 6 0 1.305434 5.912510 8.171058 26 6 0 0.050351 9.656683 2.741747 27 6 0 1.175940 9.339564 1.983800 28 6 0 1.295981 9.820079 0.689887 29 6 0 0.329298 10.618617 0.101161 30 6 0 -0.799220 10.941788 0.846262 31 6 0 -0.917238 10.459829 2.138432 32 1 0 4.032517 11.770329 6.043281 33 1 0 0.862926 12.483932 3.445510 34 1 0 0.932996 7.974002 5.313872 35 1 0 -2.222634 8.947966 4.130144 36 1 0 -2.757900 7.009174 8.935866 37 1 0 -1.010961 6.838003 10.482042 38 1 0 0.659457 5.842159 11.988145 39 1 0 3.176275 4.955457 8.616367 40 1 0 1.481871 5.934232 7.102161 41 1 0 1.954891 8.725056 2.414573 42 1 0 0.459134 10.977559 -0.912517 43 1 0 -1.587293 11.562890 0.437523 44 1 0 -0.941318 11.047904 4.887369 45 1 0 -0.221957 10.055319 6.168719 46 1 0 -0.484393 6.483347 3.605793 47 1 0 -2.260930 6.489557 3.594973 48 1 0 -1.363906 7.420352 2.383279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893721 0.000000 3 F 8.727306 5.419605 0.000000 4 O 4.656311 4.243675 4.784689 0.000000 5 N 5.468223 3.890163 5.519174 2.832736 0.000000 6 N 5.967474 5.197223 6.134352 3.097513 1.351937 7 N 7.658023 5.321580 5.423407 4.430850 2.190459 8 N 2.553871 5.241025 7.431612 2.776241 4.354721 9 N 9.350692 12.647459 13.160865 9.003771 10.082766 10 C 7.247266 5.848032 6.031246 4.032993 2.081194 11 C 6.617090 4.015052 5.061000 3.745586 1.345601 12 C 4.100100 3.025610 5.797258 2.419530 1.445774 13 C 4.037061 2.886069 4.877694 1.402643 2.487343 14 C 2.847012 2.996905 5.892004 2.440076 3.844749 15 C 3.714244 3.811228 5.636450 2.947494 5.043058 16 C 1.735043 4.211142 7.181257 2.948690 4.269272 17 C 1.718780 6.310238 9.545137 4.997661 5.927939 18 C 2.540553 6.321591 8.801434 4.092360 5.323222 19 C 8.194061 11.535070 12.263892 7.973550 9.090299 20 C 3.987163 7.603681 9.498657 4.761867 6.010838 21 C 4.706015 8.673630 10.834943 6.071680 6.979175 22 C 6.080211 9.897930 11.630052 6.954021 7.876833 23 C 6.762629 10.172909 11.222162 6.757749 7.925714 24 C 6.292774 9.282385 9.937308 5.610573 7.085997 25 C 4.975745 7.968368 9.004516 4.480871 6.079918 26 C 5.262804 2.375412 3.621527 2.355363 2.986920 27 C 6.429225 3.623986 2.346312 2.641156 3.600667 28 C 7.598704 4.076879 1.342731 4.025547 4.604659 29 C 7.838663 3.615289 2.349714 4.938851 5.083599 30 C 6.916877 2.342713 3.606730 4.791835 4.666989 31 C 5.593239 1.355819 4.064082 3.681859 3.657381 32 H 8.038826 6.922945 6.675831 4.764085 3.122534 33 H 6.791272 3.396895 4.819685 4.214942 2.134480 34 H 4.153276 4.786557 5.733017 0.972783 3.192297 35 H 2.844360 2.271577 6.228415 3.356206 4.120870 36 H 2.455626 7.220896 10.623857 6.060680 6.854911 37 H 4.433597 8.672845 11.352565 6.570593 7.225160 38 H 6.780252 10.751386 12.668322 7.971168 8.714923 39 H 7.115587 9.731035 9.787113 5.799338 7.418596 40 H 4.913613 7.364038 8.013311 3.642538 5.603412 41 H 6.573891 4.512097 2.588505 2.241255 3.710423 42 H 8.873001 4.501977 2.593043 5.981775 6.045558 43 H 7.353617 2.554290 4.505410 5.761363 5.403109 44 H 4.146330 2.332686 6.128245 3.359171 2.076828 45 H 3.537308 3.862706 6.737741 2.718631 2.041519 46 H 4.207938 4.652790 5.521903 2.605629 5.157828 47 H 3.463446 4.387959 6.614536 3.933395 5.953416 48 H 4.608431 3.478843 4.918192 3.339245 5.240552 6 7 8 9 10 6 N 0.000000 7 N 2.263023 0.000000 8 N 4.435331 6.397996 0.000000 9 N 9.088635 11.165502 7.626867 0.000000 10 C 1.319737 1.359514 5.716608 9.852563 0.000000 11 C 2.204619 1.319614 5.628673 11.246019 2.085795 12 C 2.432474 3.600799 3.340498 9.963402 3.469202 13 C 3.305423 4.367877 2.958429 9.978098 4.270852 14 C 4.622860 5.864572 2.476305 10.042186 5.718119 15 C 5.744087 6.869904 3.187105 10.382674 6.752524 16 C 4.730566 6.421027 1.302039 8.886712 5.988971 17 C 6.045839 8.053195 2.304860 7.760573 7.364412 18 C 5.237417 7.351239 1.379493 6.863486 6.540209 19 C 8.163296 10.299692 6.484455 1.159475 9.013857 20 C 5.596265 7.826299 2.463342 5.388760 6.817048 21 C 6.476852 8.734384 3.725671 4.831065 7.660138 22 C 7.184940 9.439502 4.870825 3.507994 8.257684 23 C 7.114700 9.318125 5.081051 2.595497 8.087623 24 C 6.318626 8.467920 4.248285 3.511333 7.287575 25 C 5.508563 7.682651 2.869080 4.834188 6.611793 26 C 4.019891 4.285828 4.425138 11.324629 4.612532 27 C 4.366344 4.325079 5.195737 11.506639 4.688223 28 C 5.435137 4.867520 6.547179 12.823440 5.512249 29 C 6.129346 5.347357 7.214352 13.903283 6.198952 30 C 5.888596 5.311755 6.684760 13.762358 6.141678 31 C 4.902213 4.801799 5.352604 12.537617 5.398503 32 H 2.098130 2.150226 6.343523 9.553112 1.080531 33 H 3.232619 2.146939 6.111290 12.189675 3.145642 34 H 3.214050 4.943141 1.953941 8.139920 4.320104 35 H 5.103210 6.113351 3.316586 10.933982 6.143024 36 H 6.916535 8.953362 3.347039 7.715566 8.224763 37 H 6.839387 9.058749 4.063700 5.634760 8.051755 38 H 8.002121 10.242754 5.828104 3.487578 9.045336 39 H 6.585115 8.611657 4.889179 3.493690 7.427531 40 H 5.125414 7.178504 2.524964 5.648764 6.197641 41 H 4.150625 4.378040 4.947687 10.709201 4.477444 42 H 7.067259 6.056732 8.289481 14.907099 7.010289 43 H 6.686712 6.000625 7.441529 14.668620 6.919204 44 H 3.256564 3.977417 4.040658 10.880526 4.123236 45 H 2.505393 4.192321 2.727154 9.117101 3.742513 46 H 5.634287 6.883140 3.009100 9.662535 6.621968 47 H 6.647734 7.869817 3.490210 10.578683 7.721506 48 H 6.081173 6.861181 4.189511 11.341241 6.942177 11 12 13 14 15 11 C 0.000000 12 C 2.524923 0.000000 13 C 3.336145 1.553595 0.000000 14 C 4.761383 2.550448 1.564099 0.000000 15 C 5.833134 3.921572 2.559541 1.535465 0.000000 16 C 5.437556 2.967104 2.521763 1.506244 2.487444 17 C 7.218105 4.776228 4.813390 3.916622 4.683041 18 C 6.650895 4.352616 4.259861 3.669920 4.362396 19 C 10.292355 8.891920 8.898470 8.914439 9.284094 20 C 7.344671 5.314936 5.265876 4.933234 5.499311 21 C 8.314833 6.334327 6.495797 6.138623 6.790615 22 C 9.180630 7.406564 7.559087 7.335805 7.906651 23 C 9.178772 7.601904 7.595435 7.532015 7.948620 24 C 8.307687 6.777225 6.577025 6.592695 6.885165 25 C 7.347340 5.591260 5.328350 5.232804 5.573627 26 C 3.216470 2.511744 1.526087 2.537985 3.005301 27 C 3.580367 3.564107 2.531987 3.630102 3.685732 28 C 4.219763 4.699063 3.805805 4.780684 4.690825 29 C 4.543418 5.060851 4.349758 5.134455 5.132298 30 C 4.256600 4.382040 3.848757 4.428129 4.664790 31 C 3.600445 3.108151 2.563080 3.124754 3.628683 32 H 3.128782 4.454994 5.200414 6.625602 7.606243 33 H 1.080561 2.859762 3.521922 4.816740 5.830300 34 H 4.313579 2.638249 1.925281 2.509165 3.102890 35 H 4.889712 2.753541 2.166874 1.092487 2.155570 36 H 8.145818 5.735942 5.872932 4.953411 5.682115 37 H 8.557440 6.481543 6.782413 6.302588 7.069075 38 H 10.010266 8.259220 8.515615 8.265598 8.887493 39 H 8.556756 7.241205 6.922919 7.069183 7.223613 40 H 6.810951 5.124075 4.624092 4.610572 4.794736 41 H 3.865764 3.800905 2.722700 3.872129 3.836789 42 H 5.367285 6.105133 5.432561 6.186645 6.101195 43 H 4.923546 5.065486 4.697941 5.102159 5.377793 44 H 2.748096 1.090730 2.189405 2.815973 4.233143 45 H 3.312147 1.090487 2.180647 2.755785 4.192933 46 H 6.000148 4.215815 2.777508 2.168069 1.091842 47 H 6.795234 4.717783 3.511521 2.173067 1.092587 48 H 5.799084 4.243240 2.823647 2.173498 1.092270 16 17 18 19 20 16 C 0.000000 17 C 2.431830 0.000000 18 C 2.226414 1.365917 0.000000 19 C 7.736559 6.614821 5.704017 0.000000 20 C 3.596308 2.537614 1.474824 4.229289 0.000000 21 C 4.716799 3.036061 2.503642 3.720391 1.399738 22 C 5.972865 4.412508 3.775705 2.453863 2.420755 23 C 6.317341 5.203561 4.268006 1.436023 2.793268 24 C 5.537995 4.938092 3.764484 2.455038 2.420382 25 C 4.155149 3.755456 2.486498 3.721903 1.399272 26 C 3.866629 6.244365 5.752693 10.273496 6.756414 27 C 4.884075 7.245701 6.563491 10.520675 7.376476 28 C 6.140125 8.538942 7.917506 11.858348 8.758352 29 C 6.585823 8.991107 8.555635 12.898827 9.547379 30 C 5.873089 8.210744 7.956180 12.707007 9.083691 31 C 4.525866 6.844640 6.597918 11.461303 7.749440 32 H 6.779149 7.971804 7.059899 8.809707 7.125176 33 H 5.701845 7.622379 7.188535 11.205754 8.033808 34 H 2.477893 4.221297 3.200269 7.083282 3.791446 35 H 2.119579 4.264188 4.327707 9.792906 5.698467 36 H 3.490542 1.079673 2.207521 6.609623 2.938175 37 H 4.821904 2.755153 2.728385 4.585838 2.160099 38 H 6.860403 5.079516 4.649675 2.673277 3.404051 39 H 6.179943 5.874579 4.633452 2.675355 3.403574 40 H 3.776250 4.020381 2.684843 4.595943 2.149673 41 H 4.906855 7.151088 6.294681 9.766213 6.921065 42 H 7.651460 10.059089 9.633826 13.918544 10.619743 43 H 6.515390 8.766709 8.652910 13.595401 9.855233 44 H 3.366018 5.107741 4.957781 9.793044 6.063477 45 H 2.570772 3.926302 3.501939 8.032375 4.417864 46 H 2.772094 4.808462 4.208497 8.600927 5.110783 47 H 2.698134 4.498347 4.417606 9.470835 5.613243 48 H 3.439914 5.714891 5.415115 10.258563 6.543187 21 22 23 24 25 21 C 0.000000 22 C 1.385669 0.000000 23 C 2.407894 1.399200 0.000000 24 C 2.787324 2.424557 1.398686 0.000000 25 C 2.413015 2.788113 2.408388 1.386255 0.000000 26 C 8.011050 9.049980 9.010165 7.917765 6.713530 27 C 8.689772 9.595096 9.356837 8.152271 7.074152 28 C 10.072952 10.978827 10.718651 9.494461 8.440208 29 C 10.823816 11.829261 11.696435 10.528205 9.392738 30 C 10.294590 11.400029 11.429442 10.355338 9.131038 31 C 8.936929 10.066369 10.155040 9.130929 7.874704 32 H 7.876189 8.303731 8.028917 7.284785 6.802827 33 H 9.035310 9.987357 10.040767 9.149050 8.106184 34 H 5.107615 5.991526 5.830770 4.720989 3.542876 35 H 6.791568 8.060505 8.387367 7.536358 6.163623 36 H 2.942730 4.261166 5.270594 5.277341 4.277650 37 H 1.084601 2.134139 3.386225 3.871659 3.400422 38 H 2.147846 1.083922 2.155750 3.405868 3.872000 39 H 3.871279 3.405994 2.155294 1.083967 2.148092 40 H 3.393990 3.871676 3.391815 2.143515 1.083579 41 H 8.253382 9.043901 8.673566 7.416193 6.439669 42 H 11.902115 12.896575 12.736107 11.548451 10.434668 43 H 11.018565 12.176104 12.289285 11.261971 10.005110 44 H 7.000257 8.152289 8.473586 7.720325 6.496367 45 H 5.336158 6.425858 6.724490 6.023065 4.848211 46 H 6.469158 7.456851 7.328744 6.168598 4.936698 47 H 6.818257 7.975668 8.119539 7.146540 5.830308 48 H 7.847800 8.951043 8.945644 7.832617 6.549607 26 27 28 29 30 26 C 0.000000 27 C 1.393556 0.000000 28 C 2.405914 1.385466 0.000000 29 C 2.824150 2.428396 1.385184 0.000000 30 C 2.442566 2.786103 2.381712 1.390384 0.000000 31 C 1.394726 2.379138 2.721379 2.393646 1.384167 32 H 5.587958 5.527027 6.320674 7.095706 7.144310 33 H 3.024715 3.481612 3.857086 3.866372 3.449207 34 H 3.197860 3.607376 4.992094 5.876291 5.636299 35 H 2.756154 4.038619 4.997659 5.053329 4.096988 36 H 7.298129 8.320879 9.608918 10.030497 9.205627 37 H 8.305631 9.124717 10.492906 11.128883 10.475407 38 H 10.020852 10.610632 11.994984 12.814988 12.339997 39 H 8.147643 8.198334 9.488369 10.615338 10.583727 40 H 5.909238 6.155282 7.500108 8.502110 8.331582 41 H 2.145285 1.081642 2.146574 3.402939 3.867639 42 H 3.907105 3.403747 2.146572 1.083163 2.162877 43 H 3.409538 3.869058 3.378512 2.162895 1.083464 44 H 2.742735 3.978934 4.912425 4.970567 4.044997 45 H 3.460809 4.469896 5.690086 6.118533 5.426566 46 H 3.332054 3.680427 4.775565 5.481331 5.252792 47 H 4.012568 4.746630 5.673052 5.997094 5.432713 48 H 2.670167 3.208391 3.962482 4.278306 3.883530 31 32 33 34 35 31 C 0.000000 32 H 6.439358 0.000000 33 H 2.995736 4.159801 0.000000 34 H 4.436904 4.954913 4.882127 0.000000 35 H 2.820762 7.124095 4.742622 3.508250 0.000000 36 H 7.842203 8.783246 8.557299 5.260460 5.209644 37 H 9.096276 8.334694 9.214161 5.637326 6.801964 38 H 10.992073 9.047770 10.822715 7.011811 8.927523 39 H 9.434967 7.334603 9.421639 5.005036 8.075553 40 H 7.132696 6.456551 7.526803 2.767652 5.624840 41 H 3.366722 5.172788 4.047761 3.164536 4.521569 42 H 3.386848 7.860068 4.628673 6.929201 6.061316 43 H 2.135137 7.940391 3.987465 6.558258 4.569128 44 H 2.811239 5.157233 2.719638 3.625442 2.573888 45 H 4.109776 4.588850 3.806706 2.529142 3.063450 46 H 4.260623 7.368581 6.152071 2.673682 3.061172 47 H 4.437350 8.572528 6.761165 3.919101 2.516277 48 H 3.081863 7.838321 5.632669 3.764393 2.474379 36 37 38 39 40 36 H 0.000000 37 H 2.339179 0.000000 38 H 4.728283 2.459745 0.000000 39 H 6.287629 4.955570 4.299941 0.000000 40 H 4.742745 4.295883 4.955571 2.474233 0.000000 41 H 8.226902 8.800075 10.081792 7.359614 5.475941 42 H 11.094505 12.212006 13.886668 11.595181 9.524505 43 H 9.712285 11.115263 13.084017 11.543104 9.247645 44 H 6.000137 7.002035 8.948926 8.244872 6.076741 45 H 4.833953 5.438603 7.238323 6.599057 4.556061 46 H 5.818505 6.905495 8.484299 6.390681 4.048741 47 H 5.389074 7.008250 8.910281 7.558510 5.159196 48 H 6.711831 8.127340 9.941737 8.095699 5.707437 41 42 43 44 45 41 H 0.000000 42 H 4.287259 0.000000 43 H 4.950666 2.520533 0.000000 44 H 4.460759 5.966984 4.525883 0.000000 45 H 4.538930 7.173446 6.081408 1.773292 0.000000 46 H 3.520564 6.442306 6.087370 4.763024 4.404139 47 H 4.915684 6.917975 6.013483 4.918353 4.847292 48 H 3.566181 5.180683 4.582192 4.428112 4.751489 46 47 48 46 H 0.000000 47 H 1.776581 0.000000 48 H 1.773714 1.771788 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325539 0.0730498 0.0654793 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7634302097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7209770974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.003772 0.001815 -0.003128 Rot= 1.000000 -0.000104 0.000075 -0.000068 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 4.88D-15 for 3628. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3529 3398. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3650 3590. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776189 A.U. after 10 cycles NFock= 10 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 0.000035567 -0.000114058 -0.000041031 2 9 -0.000054892 0.000044114 0.000067765 3 9 -0.000192916 0.000063547 0.000104517 4 8 -0.000205352 0.000034120 -0.000076171 5 7 -0.000367753 -0.000346901 -0.000009681 6 7 0.000001603 0.000280621 -0.000218826 7 7 -0.000169309 -0.000212753 0.000172975 8 7 -0.000103008 -0.000150357 0.000010008 9 7 -0.000055678 -0.000006509 -0.000083198 10 6 0.000451687 0.000028184 0.000122694 11 6 0.000012497 0.000172816 -0.000028095 12 6 0.000127203 0.000167159 -0.000017837 13 6 0.000203946 -0.000165124 0.000130402 14 6 0.000086632 -0.000013420 0.000036213 15 6 -0.000038900 0.000001191 -0.000006800 16 6 -0.000016165 0.000116310 0.000004986 17 6 0.000023621 0.000081787 0.000127854 18 6 -0.000021355 -0.000028632 -0.000006655 19 6 0.000049637 0.000029948 0.000124674 20 6 -0.000020489 0.000010930 -0.000006819 21 6 0.000060329 -0.000050004 0.000026712 22 6 -0.000085471 0.000045658 -0.000091368 23 6 0.000086742 -0.000071258 -0.000016663 24 6 -0.000130225 0.000062878 -0.000018933 25 6 0.000053807 -0.000021044 0.000014222 26 6 0.000037238 0.000017008 -0.000040333 27 6 -0.000020159 -0.000011536 0.000023636 28 6 0.000232008 -0.000071288 -0.000193014 29 6 -0.000028121 0.000026220 0.000036180 30 6 0.000017549 -0.000005644 0.000010308 31 6 0.000057902 -0.000027660 -0.000071046 32 1 0.000035419 0.000009803 0.000017071 33 1 -0.000023742 -0.000041342 -0.000032365 34 1 -0.000000218 0.000104276 -0.000084738 35 1 -0.000014776 -0.000006242 -0.000030689 36 1 0.000005779 -0.000003407 0.000012249 37 1 -0.000011927 0.000017765 0.000003839 38 1 0.000014481 -0.000010658 0.000020970 39 1 0.000023374 -0.000011332 0.000005782 40 1 -0.000008359 0.000005453 -0.000009619 41 1 -0.000013978 0.000022718 0.000023841 42 1 0.000023754 -0.000010145 -0.000001336 43 1 -0.000018605 0.000000378 0.000016435 44 1 -0.000071356 -0.000009486 -0.000031576 45 1 -0.000008526 0.000013430 0.000014734 46 1 0.000018323 0.000038065 0.000012454 47 1 0.000005727 -0.000007989 -0.000001684 48 1 0.000016454 0.000002410 -0.000022046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451687 RMS 0.000095740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000324281 RMS 0.000057000 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.92D-05 DEPred=-1.94D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 4.2426D-01 1.0970D-01 Trust test= 9.86D-01 RLast= 3.66D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00296 0.00615 0.00806 0.00885 Eigenvalues --- 0.01095 0.01110 0.01296 0.01533 0.01615 Eigenvalues --- 0.01656 0.01727 0.01746 0.01796 0.01970 Eigenvalues --- 0.02068 0.02107 0.02124 0.02157 0.02163 Eigenvalues --- 0.02192 0.02192 0.02206 0.02214 0.02220 Eigenvalues --- 0.02222 0.02226 0.02242 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02292 0.02386 0.02466 Eigenvalues --- 0.02510 0.02540 0.03021 0.04249 0.04518 Eigenvalues --- 0.05018 0.05370 0.05443 0.05575 0.05615 Eigenvalues --- 0.05876 0.06778 0.07756 0.09486 0.12656 Eigenvalues --- 0.15623 0.15922 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16050 0.16231 0.17123 Eigenvalues --- 0.18512 0.18839 0.20509 0.21974 0.22201 Eigenvalues --- 0.22448 0.22838 0.23304 0.23530 0.23698 Eigenvalues --- 0.23762 0.24090 0.24576 0.24963 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25163 0.25961 Eigenvalues --- 0.26607 0.27672 0.28928 0.29095 0.29764 Eigenvalues --- 0.30848 0.32291 0.33146 0.34507 0.34518 Eigenvalues --- 0.34594 0.34638 0.34747 0.34931 0.35189 Eigenvalues --- 0.35398 0.35503 0.35511 0.35557 0.35567 Eigenvalues --- 0.35611 0.35751 0.35874 0.36016 0.36072 Eigenvalues --- 0.36963 0.39254 0.40101 0.41971 0.42585 Eigenvalues --- 0.43225 0.43383 0.44615 0.45835 0.46226 Eigenvalues --- 0.46791 0.46805 0.46965 0.47147 0.47554 Eigenvalues --- 0.47878 0.48182 0.48256 0.50102 0.52075 Eigenvalues --- 0.52728 0.53547 0.53974 0.56335 0.59668 Eigenvalues --- 0.64161 0.64708 1.28204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.75841373D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82238 0.04880 0.02511 0.03222 0.07150 Iteration 1 RMS(Cart)= 0.00513391 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27876 0.00001 0.00019 -0.00009 0.00010 3.27886 R2 3.24802 0.00003 -0.00004 0.00021 0.00017 3.24819 R3 2.56213 0.00009 -0.00002 0.00029 0.00027 2.56240 R4 2.53739 -0.00023 -0.00006 -0.00057 -0.00063 2.53676 R5 2.65061 -0.00027 -0.00005 -0.00070 -0.00075 2.64987 R6 1.83829 -0.00012 -0.00012 -0.00026 -0.00037 1.83792 R7 2.55479 0.00013 0.00014 -0.00003 0.00011 2.55490 R8 2.54282 0.00003 -0.00002 0.00028 0.00026 2.54307 R9 2.73212 -0.00011 0.00008 -0.00072 -0.00064 2.73148 R10 2.49394 0.00004 -0.00002 0.00006 0.00005 2.49399 R11 2.56911 -0.00007 0.00004 -0.00019 -0.00015 2.56896 R12 2.49371 0.00008 0.00012 -0.00032 -0.00021 2.49350 R13 2.46050 0.00000 -0.00004 -0.00007 -0.00011 2.46038 R14 2.60686 0.00002 0.00006 -0.00012 -0.00006 2.60680 R15 2.19109 -0.00009 0.00002 -0.00013 -0.00011 2.19098 R16 2.04191 0.00004 0.00004 0.00002 0.00006 2.04197 R17 2.04196 0.00002 -0.00001 0.00011 0.00010 2.04207 R18 2.93587 0.00004 0.00011 -0.00009 0.00002 2.93589 R19 2.06118 0.00006 -0.00005 0.00025 0.00020 2.06138 R20 2.06072 0.00001 -0.00004 0.00018 0.00013 2.06085 R21 2.95572 0.00007 0.00006 -0.00014 -0.00009 2.95563 R22 2.88389 0.00004 0.00012 0.00007 0.00019 2.88407 R23 2.90161 -0.00001 -0.00003 -0.00001 -0.00004 2.90157 R24 2.84639 0.00012 0.00006 -0.00002 0.00004 2.84643 R25 2.06450 0.00001 -0.00005 0.00020 0.00015 2.06465 R26 2.06328 0.00000 0.00000 -0.00002 -0.00003 2.06326 R27 2.06469 0.00000 -0.00004 0.00009 0.00005 2.06474 R28 2.06409 0.00002 0.00003 0.00000 0.00004 2.06413 R29 2.58121 -0.00003 -0.00001 -0.00001 -0.00001 2.58119 R30 2.04029 0.00001 0.00002 -0.00002 0.00000 2.04029 R31 2.78701 -0.00003 -0.00001 -0.00010 -0.00011 2.78690 R32 2.71369 0.00001 -0.00008 0.00021 0.00013 2.71382 R33 2.64512 -0.00001 0.00008 -0.00024 -0.00016 2.64496 R34 2.64424 -0.00001 0.00012 -0.00030 -0.00017 2.64407 R35 2.61854 -0.00007 -0.00005 -0.00005 -0.00011 2.61843 R36 2.04960 0.00002 -0.00001 0.00010 0.00009 2.04969 R37 2.64410 0.00002 0.00011 -0.00019 -0.00008 2.64402 R38 2.04832 0.00002 0.00001 0.00005 0.00006 2.04837 R39 2.64313 -0.00001 0.00007 -0.00017 -0.00010 2.64303 R40 2.61964 -0.00005 -0.00006 0.00000 -0.00007 2.61958 R41 2.04840 0.00002 0.00002 0.00003 0.00005 2.04845 R42 2.04767 0.00001 0.00000 0.00003 0.00003 2.04770 R43 2.63344 -0.00001 0.00005 -0.00009 -0.00004 2.63340 R44 2.63565 -0.00002 -0.00002 0.00001 -0.00001 2.63564 R45 2.61815 0.00006 0.00004 0.00010 0.00013 2.61828 R46 2.04401 -0.00001 0.00000 -0.00004 -0.00005 2.04396 R47 2.61762 0.00001 0.00006 -0.00005 0.00001 2.61763 R48 2.62745 0.00001 -0.00005 0.00008 0.00003 2.62747 R49 2.04688 0.00000 0.00002 -0.00002 -0.00001 2.04687 R50 2.61570 -0.00003 0.00002 -0.00011 -0.00009 2.61560 R51 2.04745 0.00001 -0.00001 0.00004 0.00003 2.04748 A1 1.56228 0.00008 0.00006 0.00006 0.00012 1.56240 A2 1.86564 -0.00007 -0.00022 0.00046 0.00025 1.86588 A3 1.91331 -0.00020 -0.00025 -0.00033 -0.00058 1.91273 A4 2.10754 0.00017 -0.00003 0.00042 0.00039 2.10793 A5 2.26001 0.00003 0.00024 -0.00002 0.00022 2.26024 A6 1.78597 0.00031 0.00047 0.00041 0.00088 1.78685 A7 1.78448 0.00025 0.00035 0.00041 0.00076 1.78523 A8 1.95865 0.00007 -0.00007 0.00024 0.00017 1.95882 A9 2.01167 -0.00032 -0.00051 -0.00044 -0.00096 2.01072 A10 2.12169 0.00017 0.00028 0.00025 0.00052 2.12222 A11 2.14980 0.00015 0.00024 0.00019 0.00043 2.15023 A12 1.92930 -0.00003 -0.00006 -0.00003 -0.00009 1.92921 A13 2.14427 -0.00002 -0.00012 0.00003 -0.00009 2.14418 A14 2.20959 0.00005 0.00019 0.00000 0.00019 2.20978 A15 1.95480 0.00000 -0.00010 -0.00002 -0.00012 1.95467 A16 1.90457 0.00004 0.00027 0.00005 0.00032 1.90490 A17 1.85640 0.00000 0.00004 -0.00003 0.00001 1.85642 A18 1.92962 -0.00005 -0.00003 -0.00059 -0.00062 1.92900 A19 1.91783 0.00002 0.00000 0.00033 0.00033 1.91816 A20 1.89851 0.00000 -0.00018 0.00029 0.00010 1.89862 A21 1.91558 0.00005 0.00014 0.00038 0.00052 1.91610 A22 1.92945 -0.00001 -0.00032 0.00024 -0.00007 1.92938 A23 1.86743 -0.00002 0.00010 -0.00021 -0.00011 1.86733 A24 1.91604 0.00002 -0.00002 0.00019 0.00017 1.91621 A25 1.90742 -0.00006 -0.00009 -0.00026 -0.00035 1.90708 A26 1.92728 0.00001 0.00018 -0.00036 -0.00017 1.92711 A27 1.94309 -0.00009 -0.00014 -0.00021 -0.00035 1.94274 A28 1.92723 0.00016 -0.00019 0.00065 0.00046 1.92769 A29 1.88475 -0.00003 0.00020 -0.00048 -0.00028 1.88448 A30 1.91502 -0.00004 0.00024 -0.00033 -0.00009 1.91493 A31 1.90337 0.00004 -0.00005 0.00017 0.00012 1.90349 A32 1.88921 -0.00004 -0.00006 0.00020 0.00014 1.88935 A33 1.92112 -0.00007 0.00000 -0.00059 -0.00059 1.92053 A34 1.92725 0.00003 -0.00007 0.00045 0.00039 1.92763 A35 1.92817 0.00001 0.00000 0.00005 0.00006 1.92823 A36 1.89958 0.00002 0.00004 0.00010 0.00014 1.89972 A37 1.89548 0.00001 0.00005 -0.00026 -0.00021 1.89527 A38 1.89151 0.00000 -0.00002 0.00025 0.00022 1.89174 A39 1.98456 -0.00011 -0.00004 -0.00014 -0.00018 1.98438 A40 2.14211 0.00002 -0.00019 0.00024 0.00006 2.14217 A41 2.15643 0.00009 0.00023 -0.00011 0.00011 2.15655 A42 1.92634 -0.00007 -0.00011 -0.00006 -0.00017 1.92617 A43 2.11143 0.00005 0.00012 0.00009 0.00021 2.11164 A44 2.24519 0.00002 -0.00001 -0.00008 -0.00009 2.24509 A45 1.99283 0.00003 0.00016 -0.00008 0.00008 1.99291 A46 2.08180 -0.00002 -0.00006 -0.00001 -0.00007 2.08173 A47 2.20850 -0.00001 -0.00010 0.00009 0.00000 2.20849 A48 2.11394 0.00000 -0.00002 0.00012 0.00011 2.11405 A49 2.09046 -0.00001 -0.00006 0.00006 0.00000 2.09046 A50 2.07878 0.00000 0.00008 -0.00019 -0.00011 2.07868 A51 2.10668 0.00000 -0.00005 0.00012 0.00007 2.10675 A52 2.09906 -0.00001 0.00006 -0.00024 -0.00018 2.09888 A53 2.07727 0.00000 -0.00001 0.00011 0.00010 2.07738 A54 2.08883 0.00002 -0.00006 0.00026 0.00020 2.08903 A55 2.10068 0.00001 -0.00005 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2.13697 -0.00004 -0.00006 -0.00014 -0.00020 2.13677 A75 2.06311 0.00002 0.00003 0.00010 0.00014 2.06325 A76 2.10034 -0.00004 -0.00004 -0.00031 -0.00034 2.09999 A77 2.11974 0.00002 0.00000 0.00020 0.00020 2.11994 A78 2.08122 0.00000 -0.00002 0.00001 -0.00001 2.08122 A79 2.11934 0.00002 0.00001 0.00023 0.00023 2.11958 A80 2.08262 -0.00002 0.00001 -0.00024 -0.00023 2.08239 A81 2.08468 -0.00002 -0.00005 0.00009 0.00004 2.08472 A82 2.05107 0.00001 -0.00001 0.00002 0.00001 2.05108 A83 2.14739 0.00001 0.00005 -0.00011 -0.00005 2.14734 A84 3.13949 0.00007 0.00026 0.00273 0.00299 3.14248 A85 3.14248 0.00006 0.00006 0.00286 0.00293 3.14540 D1 -0.00184 0.00008 0.00027 0.00273 0.00301 0.00116 D2 3.12653 0.00005 0.00051 0.00141 0.00192 3.12845 D3 0.00965 -0.00007 -0.00025 -0.00264 -0.00289 0.00675 D4 -3.11088 -0.00002 -0.00007 -0.00067 -0.00074 -3.11162 D5 1.22214 0.00001 -0.00137 -0.00205 -0.00342 1.21871 D6 -0.89392 -0.00005 -0.00124 -0.00269 -0.00393 -0.89786 D7 -2.99329 -0.00004 -0.00134 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0.00142 -3.14039 D26 -0.00652 -0.00006 -0.00022 -0.00202 -0.00224 -0.00876 D27 -3.13477 -0.00003 -0.00045 -0.00069 -0.00114 -3.13592 D28 0.01440 0.00001 0.00002 -0.00008 -0.00007 0.01434 D29 -3.13850 0.00001 0.00004 0.00037 0.00041 -3.13809 D30 0.92976 -0.00002 0.00149 -0.00004 0.00145 0.93120 D31 3.05386 0.00002 0.00118 0.00062 0.00180 3.05567 D32 -1.11310 0.00001 0.00134 0.00014 0.00148 -1.11163 D33 3.05789 -0.00001 0.00174 -0.00041 0.00133 3.05922 D34 -1.10119 0.00003 0.00143 0.00026 0.00169 -1.09950 D35 1.01503 0.00002 0.00159 -0.00023 0.00136 1.01639 D36 -1.12950 -0.00002 0.00150 -0.00021 0.00129 -1.12821 D37 0.99461 0.00001 0.00119 0.00046 0.00164 0.99625 D38 3.11083 0.00000 0.00135 -0.00003 0.00132 3.11214 D39 -1.03407 0.00003 0.00040 0.00193 0.00233 -1.03174 D40 1.09766 0.00003 0.00048 0.00182 0.00229 1.09995 D41 -3.12303 0.00005 0.00041 0.00214 0.00256 -3.12047 D42 3.13333 -0.00004 0.00044 0.00117 0.00161 3.13494 D43 -1.01813 -0.00004 0.00052 0.00106 0.00158 -1.01655 D44 1.04436 -0.00002 0.00045 0.00139 0.00184 1.04621 D45 1.02909 0.00001 0.00044 0.00160 0.00204 1.03113 D46 -3.12236 0.00001 0.00052 0.00149 0.00201 -3.12036 D47 -1.05987 0.00003 0.00046 0.00182 0.00227 -1.05760 D48 -0.03455 0.00000 0.00041 -0.00019 0.00022 -0.03434 D49 -3.14092 0.00000 0.00035 0.00028 0.00063 -3.14029 D50 2.03850 0.00002 0.00059 0.00000 0.00059 2.03909 D51 -1.06786 0.00003 0.00053 0.00047 0.00100 -1.06686 D52 -2.13530 0.00001 0.00062 -0.00015 0.00047 -2.13484 D53 1.04152 0.00002 0.00056 0.00031 0.00088 1.04240 D54 1.00342 0.00005 0.00037 -0.00153 -0.00116 1.00226 D55 3.10115 0.00005 0.00037 -0.00149 -0.00112 3.10003 D56 -1.08981 0.00007 0.00030 -0.00085 -0.00055 -1.09036 D57 -1.13536 -0.00006 0.00054 -0.00198 -0.00145 -1.13680 D58 0.96237 -0.00006 0.00054 -0.00194 -0.00140 0.96097 D59 3.05460 -0.00004 0.00047 -0.00131 -0.00084 3.05376 D60 3.08130 -0.00002 0.00050 -0.00213 -0.00164 3.07967 D61 -1.10415 -0.00002 0.00050 -0.00210 -0.00160 -1.10574 D62 0.98808 0.00001 0.00043 -0.00146 -0.00103 0.98705 D63 2.37364 0.00001 0.00085 -0.00449 -0.00365 2.37000 D64 -0.78247 -0.00003 0.00110 -0.00595 -0.00484 -0.78732 D65 -1.76138 -0.00003 0.00070 -0.00454 -0.00384 -1.76522 D66 1.36569 -0.00006 0.00096 -0.00600 -0.00504 1.36065 D67 0.31388 -0.00002 0.00075 -0.00441 -0.00366 0.31023 D68 -2.84223 -0.00006 0.00101 -0.00586 -0.00485 -2.84709 D69 -0.01549 0.00005 0.00019 0.00213 0.00232 -0.01317 D70 3.13838 0.00005 0.00016 0.00164 0.00180 3.14018 D71 3.10298 0.00000 -0.00001 -0.00003 -0.00004 3.10295 D72 -0.02633 -0.00001 -0.00004 -0.00052 -0.00056 -0.02689 D73 2.82826 0.00000 -0.00039 0.00049 0.00010 2.82836 D74 -0.31219 0.00000 -0.00039 0.00033 -0.00007 -0.31226 D75 -0.32617 0.00001 -0.00036 0.00100 0.00064 -0.32553 D76 2.81656 0.00001 -0.00036 0.00084 0.00048 2.81704 D77 3.13029 0.00000 -0.00006 -0.00029 -0.00035 3.12994 D78 -0.03138 -0.00001 0.00002 -0.00065 -0.00064 -0.03202 D79 -0.01244 0.00000 -0.00006 -0.00012 -0.00018 -0.01262 D80 3.10908 -0.00001 0.00002 -0.00049 -0.00047 3.10861 D81 -3.13386 0.00000 0.00003 0.00031 0.00034 -3.13353 D82 0.00235 0.00000 0.00001 0.00037 0.00038 0.00272 D83 0.00885 0.00000 0.00002 0.00015 0.00017 0.00902 D84 -3.13813 0.00000 0.00000 0.00021 0.00021 -3.13792 D85 0.00726 0.00000 0.00005 -0.00002 0.00003 0.00729 D86 3.13874 0.00000 0.00007 -0.00011 -0.00005 3.13869 D87 -3.11451 0.00000 -0.00003 0.00035 0.00032 -3.11419 D88 0.01697 0.00000 -0.00001 0.00026 0.00025 0.01722 D89 3.13952 0.00000 0.00002 0.00014 0.00016 3.13968 D90 0.00162 0.00000 -0.00001 0.00014 0.00013 0.00175 D91 0.00800 0.00000 0.00000 0.00023 0.00023 0.00823 D92 -3.12990 0.00000 -0.00003 0.00023 0.00020 -3.12970 D93 3.14014 0.00000 -0.00005 -0.00012 -0.00017 3.13997 D94 0.00092 0.00000 0.00001 -0.00023 -0.00022 0.00070 D95 -0.00515 0.00000 -0.00003 -0.00011 -0.00014 -0.00529 D96 3.13882 0.00000 0.00003 -0.00022 -0.00019 3.13862 D97 -0.00015 0.00000 0.00002 -0.00003 -0.00001 -0.00016 D98 -3.13633 0.00000 0.00004 -0.00009 -0.00005 -3.13638 D99 3.13906 0.00000 -0.00004 0.00008 0.00004 3.13910 D100 0.00288 0.00000 -0.00002 0.00002 0.00000 0.00288 D101 -3.10726 0.00000 0.00004 0.00007 0.00011 -3.10714 D102 0.02566 0.00000 0.00009 -0.00052 -0.00043 0.02524 D103 0.00099 -0.00001 0.00010 -0.00038 -0.00028 0.00072 D104 3.13392 -0.00001 0.00014 -0.00096 -0.00082 3.13310 D105 -0.02577 0.00002 0.00011 -0.00023 -0.00012 -0.02589 D106 3.10562 -0.00001 -0.00015 -0.00012 -0.00027 3.10535 D107 -3.13315 0.00002 0.00005 0.00023 0.00027 -3.13288 D108 -0.00176 0.00000 -0.00021 0.00034 0.00013 -0.00163 D109 3.14037 0.00000 -0.00005 0.00016 0.00011 3.14048 D110 0.00041 0.00001 0.00007 0.00025 0.00032 0.00072 D111 0.00752 0.00001 -0.00009 0.00075 0.00066 0.00817 D112 -3.13245 0.00001 0.00002 0.00084 0.00087 -3.13158 D113 -3.14106 0.00000 -0.00002 0.00004 0.00003 -3.14104 D114 -0.00083 0.00000 0.00003 -0.00001 0.00003 -0.00080 D115 -0.00110 0.00000 -0.00013 -0.00005 -0.00018 -0.00129 D116 3.13913 -0.00001 -0.00008 -0.00010 -0.00018 3.13895 D117 0.00037 0.00000 0.00002 0.00000 0.00002 0.00039 D118 3.14125 0.00000 0.00002 0.00007 0.00008 3.14134 D119 -3.13985 0.00000 -0.00003 0.00005 0.00002 -3.13983 D120 0.00103 0.00000 -0.00003 0.00011 0.00008 0.00112 D121 3.13266 -0.00002 -0.00010 -0.00004 -0.00014 3.13252 D122 0.00108 0.00000 0.00015 -0.00015 0.00000 0.00109 D123 -0.00824 -0.00002 -0.00010 -0.00011 -0.00020 -0.00844 D124 -3.13982 0.00000 0.00016 -0.00022 -0.00006 -3.13988 Item Value Threshold Converged? Maximum Force 0.000324 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.023808 0.000006 NO RMS Displacement 0.005136 0.000004 NO Predicted change in Energy=-2.824902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991385 7.917988 6.665935 2 9 0 -2.026902 10.804262 2.838810 3 9 0 2.390631 9.502855 -0.018369 4 8 0 1.075184 8.396753 4.447050 5 7 0 1.121123 11.155716 5.091260 6 7 0 2.132005 10.893338 5.949841 7 7 0 2.734754 12.505910 4.482102 8 7 0 -0.506302 7.358608 6.484405 9 7 0 3.782601 4.287740 11.992633 10 6 0 3.071124 11.727327 5.544516 11 6 0 1.502018 12.112088 4.224498 12 6 0 -0.105588 10.392626 5.137744 13 6 0 -0.065617 9.168044 4.182499 14 6 0 -1.361606 8.311643 4.364858 15 6 0 -1.362712 7.094795 3.428449 16 6 0 -1.492840 7.853431 5.793723 17 6 0 -2.207697 7.233965 8.034312 18 6 0 -0.887933 7.009396 7.763202 19 6 0 2.994450 4.753225 11.281023 20 6 0 0.112119 6.435916 8.682954 21 6 0 -0.106320 6.411337 10.065240 22 6 0 0.833110 5.857970 10.920332 23 6 0 2.017009 5.325599 10.398215 24 6 0 2.250894 5.354356 9.019577 25 6 0 1.302511 5.906523 8.172648 26 6 0 0.050986 9.657013 2.741473 27 6 0 1.176330 9.341104 1.982695 28 6 0 1.295164 9.822111 0.688778 29 6 0 0.327454 10.620287 0.101239 30 6 0 -0.800781 10.942382 0.847262 31 6 0 -0.917586 10.459779 2.139251 32 1 0 4.031587 11.780844 6.036714 33 1 0 0.857135 12.483833 3.441133 34 1 0 0.938465 7.977656 5.313992 35 1 0 -2.220079 8.944706 4.128302 36 1 0 -2.756141 7.018660 8.939048 37 1 0 -1.008575 6.844060 10.483751 38 1 0 0.659551 5.844240 11.990211 39 1 0 3.170303 4.943605 8.618310 40 1 0 1.478097 5.926183 7.103554 41 1 0 1.956173 8.727553 2.413159 42 1 0 0.456562 10.979680 -0.912370 43 1 0 -1.589710 11.563089 0.439530 44 1 0 -0.942777 11.045654 4.887553 45 1 0 -0.218983 10.055694 6.168730 46 1 0 -0.476387 6.483218 3.608702 47 1 0 -2.253029 6.484286 3.597027 48 1 0 -1.357752 7.415962 2.384456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889549 0.000000 3 F 8.726845 5.419570 0.000000 4 O 4.657214 4.243286 4.784750 0.000000 5 N 5.465821 3.886787 5.518325 2.833547 0.000000 6 N 5.967798 5.194513 6.133504 3.099708 1.351994 7 N 7.655509 5.316896 5.421347 4.431769 2.190412 8 N 2.553722 5.241672 7.434790 2.780227 4.359747 9 N 9.350899 12.649422 13.168113 9.008326 10.093637 10 C 7.247251 5.844892 6.029680 4.034964 2.081991 11 C 6.613755 4.010464 5.059610 3.746389 1.345736 12 C 4.097197 3.024234 5.797267 2.419667 1.445436 13 C 4.036113 2.886062 4.877761 1.402249 2.486974 14 C 2.847121 2.997431 5.891600 2.439660 3.844522 15 C 3.716388 3.814312 5.636213 2.945501 5.042366 16 C 1.735096 4.210005 7.182086 2.950165 4.269818 17 C 1.718870 6.306580 9.546631 4.999783 5.926443 18 C 2.540481 6.320435 8.804497 4.095784 5.326119 19 C 8.194204 11.536897 12.271913 7.978852 9.100242 20 C 3.987059 7.603413 9.503198 4.766053 6.016217 21 C 4.706259 8.672239 10.838424 6.074693 6.982566 22 C 6.080323 9.897296 11.634700 6.957543 7.882077 23 C 6.762722 10.174162 11.229171 6.762795 7.934522 24 C 6.292323 9.284552 9.945554 5.616625 7.096748 25 C 4.975311 7.970111 9.011680 4.486982 6.089489 26 C 5.261333 2.375558 3.621386 2.355042 2.985432 27 C 6.428674 3.624150 2.346262 2.641036 3.599867 28 C 7.597801 4.077178 1.342397 4.025499 4.603330 29 C 7.836603 3.615403 2.349396 4.938550 5.081034 30 C 6.913946 2.342800 3.606476 4.791444 4.663769 31 C 5.590368 1.355963 4.063906 3.681459 3.654453 32 H 8.039882 6.919942 6.674280 4.766490 3.123375 33 H 6.786559 3.391375 4.817260 4.214692 2.134597 34 H 4.156324 4.786401 5.733157 0.972586 3.191087 35 H 2.844054 2.271135 6.226159 3.355683 4.120617 36 H 2.455845 7.216334 10.625244 6.062692 6.852290 37 H 4.434025 8.669794 11.354221 6.572265 7.225299 38 H 6.780685 10.750209 12.672337 7.974168 8.718965 39 H 7.115133 9.734520 9.797290 5.806305 7.431658 40 H 4.912746 7.366731 8.021664 3.650079 5.614693 41 H 6.574179 4.512072 2.588856 2.241045 3.710190 42 H 8.870907 4.502190 2.592464 5.981436 6.042864 43 H 7.349801 2.554114 4.505258 5.760864 5.399367 44 H 4.140257 2.330438 6.128614 3.359000 2.076847 45 H 3.535988 3.862292 6.737649 2.718664 2.041292 46 H 4.210754 4.654917 5.522105 2.602271 5.155798 47 H 3.466824 4.391836 6.614108 3.931548 5.953141 48 H 4.609973 3.483500 4.917221 3.336978 5.239978 6 7 8 9 10 6 N 0.000000 7 N 2.262290 0.000000 8 N 4.443055 6.403779 0.000000 9 N 9.103501 11.182325 7.626631 0.000000 10 C 1.319762 1.359434 5.724253 9.870759 0.000000 11 C 2.204325 1.319505 5.633481 11.259015 2.086284 12 C 2.432496 3.600469 3.343552 9.968810 3.469638 13 C 3.306007 4.367287 2.960918 9.981199 4.271319 14 C 4.624136 5.863939 2.476349 10.041794 5.719054 15 C 5.744510 6.868740 3.184636 10.377816 6.752555 16 C 4.733383 6.421718 1.301979 8.886559 5.991573 17 C 6.047234 8.052293 2.304884 7.760942 7.365822 18 C 5.243405 7.355348 1.379460 6.863629 6.546416 19 C 8.177181 10.314887 6.484661 1.159417 9.030587 20 C 5.605216 7.833914 2.463214 5.388978 6.826751 21 C 6.483435 8.739963 3.725545 4.831999 7.667649 22 C 7.193597 9.447866 4.870665 3.509267 8.267857 23 C 7.127479 9.331260 5.081154 2.595503 8.102572 24 C 6.333856 8.483368 4.248087 3.510394 7.305039 25 C 5.522431 7.695672 2.868888 4.833590 6.626977 26 C 4.019050 4.283529 4.427502 11.328636 4.611343 27 C 4.365890 4.323392 5.198744 11.512081 4.687310 28 C 5.433840 4.864618 6.550070 12.829410 5.510180 29 C 6.126754 5.342530 7.216545 13.908431 6.195363 30 C 5.885572 5.306288 6.686370 13.766298 6.137750 31 C 4.899856 4.797416 5.354137 12.540932 5.395583 32 H 2.098482 2.150423 6.352089 9.575049 1.080562 33 H 3.232427 2.146987 6.114605 12.200920 3.146151 34 H 3.214038 4.942042 1.959704 8.143024 4.319886 35 H 5.104489 6.112096 3.317223 10.934680 6.143734 36 H 6.916824 8.951213 3.347030 7.716052 8.225048 37 H 6.842239 9.060290 4.063472 5.636211 8.055203 38 H 8.009218 10.249684 5.828072 3.489433 9.053916 39 H 6.602886 8.630549 4.889091 3.491579 7.448284 40 H 5.141136 7.193331 2.524486 5.647860 6.214629 41 H 4.150863 4.377522 4.951045 10.715135 4.477406 42 H 7.064312 6.051435 8.291656 14.912535 7.006160 43 H 6.683058 5.994355 7.442577 14.671968 6.914567 44 H 3.256677 3.977559 4.041628 10.884888 4.124037 45 H 2.505335 4.191996 2.730656 9.121394 3.742833 46 H 5.633276 6.880921 3.006139 9.656573 6.620641 47 H 6.648609 7.869009 3.486036 10.570707 7.721969 48 H 6.081326 6.859759 4.187821 11.336935 6.941815 11 12 13 14 15 11 C 0.000000 12 C 2.524869 0.000000 13 C 3.335662 1.553606 0.000000 14 C 4.760612 2.550573 1.564054 0.000000 15 C 5.832118 3.921446 2.559181 1.535442 0.000000 16 C 5.437629 2.966865 2.522145 1.506266 2.487364 17 C 7.216146 4.773480 4.813069 3.916906 4.684799 18 C 6.653702 4.353313 4.261149 3.670007 4.361512 19 C 10.304114 8.896795 8.901892 8.914645 9.280664 20 C 7.350414 5.317092 5.267846 4.933171 5.497188 21 C 8.318629 6.334894 6.496747 6.138507 6.789155 22 C 9.186709 7.408278 7.560601 7.335634 7.904409 23 C 9.188930 7.606099 7.598476 7.532124 7.945452 24 C 8.319889 6.782758 6.580863 6.592580 6.880987 25 C 7.357767 5.596294 5.332033 5.232723 5.569814 26 C 3.214382 2.511524 1.526186 2.537876 3.005901 27 C 3.579121 3.564175 2.532098 3.629822 3.685491 28 C 4.217594 4.699030 3.805997 4.780533 4.691306 29 C 4.539420 5.060211 4.349736 5.134317 5.133818 30 C 4.251684 4.381068 3.848707 4.428181 4.667142 31 C 3.596230 3.107219 2.563064 3.124895 3.630880 32 H 3.129309 4.455504 5.201146 6.626989 7.606613 33 H 1.080614 2.859802 3.520732 4.814898 5.828346 34 H 4.312554 2.636890 1.924962 2.510523 3.103245 35 H 4.888309 2.754363 2.166685 1.092568 2.155701 36 H 8.142599 5.732276 5.872267 4.953761 5.684553 37 H 8.557655 6.479777 6.782024 6.302324 7.068633 38 H 10.015088 8.260119 8.516684 8.265541 8.885787 39 H 8.571809 7.248285 6.927733 7.069210 7.218760 40 H 6.823120 5.130457 4.628745 4.610292 4.789807 41 H 3.865525 3.800880 2.722542 3.871662 3.835585 42 H 5.363090 6.104467 5.432530 6.186541 6.102852 43 H 4.917943 5.064170 4.697757 5.102169 5.380597 44 H 2.748445 1.090838 2.189048 2.814860 4.232566 45 H 3.312196 1.090557 2.180953 2.757038 4.193350 46 H 5.998122 4.214135 2.776016 2.167608 1.091828 47 H 6.794576 4.718097 3.511425 2.173347 1.092613 48 H 5.798072 4.243705 2.823537 2.173534 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.432077 0.000000 18 C 2.226467 1.365909 0.000000 19 C 7.736764 6.614947 5.704233 0.000000 20 C 3.596234 2.537550 1.474764 4.229568 0.000000 21 C 4.716771 3.035979 2.503592 3.720516 1.399655 22 C 5.972774 4.412366 3.775611 2.453966 2.420683 23 C 6.317462 5.203655 4.268156 1.436090 2.793480 24 C 5.537784 4.937884 3.764289 2.455275 2.420216 25 C 4.154964 3.755369 2.486367 3.722197 1.399180 26 C 3.866851 6.243954 5.754059 10.277890 6.758727 27 C 4.884831 7.246637 6.565996 10.526780 7.380118 28 C 6.140776 8.539637 7.919895 11.864942 8.762007 29 C 6.585844 8.990430 8.556949 12.904374 9.549930 30 C 5.872652 8.208865 7.956518 12.711129 9.085136 31 C 4.525388 6.842661 6.598094 11.464763 7.750601 32 H 6.782545 7.974532 7.067471 8.829827 7.136741 33 H 5.700674 7.619160 7.189923 11.215805 8.037974 34 H 2.481293 4.225110 3.204978 7.087277 3.796013 35 H 2.119761 4.264236 4.328110 9.793940 5.698951 36 H 3.490823 1.079673 2.207465 6.609564 2.938042 37 H 4.821795 2.754935 2.728238 4.586005 2.159955 38 H 6.860474 5.079525 4.649721 2.673016 3.404073 39 H 6.179829 5.874494 4.633355 2.675296 3.403478 40 H 3.775767 4.020159 2.684508 4.596347 2.149472 41 H 4.907952 7.153040 6.297933 9.773041 6.925494 42 H 7.651489 10.058418 9.635162 13.924383 10.622366 43 H 6.514471 8.763786 8.652443 13.598777 9.855870 44 H 3.363629 5.102067 4.956182 9.796575 6.063626 45 H 2.571635 3.923970 3.502822 8.036036 4.419700 46 H 2.772179 4.811141 4.207862 8.596749 5.108484 47 H 2.697762 4.500398 4.415455 9.464481 5.609182 48 H 3.439873 5.716328 5.414511 10.255767 6.541567 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 2.407950 1.399157 0.000000 24 C 2.786947 2.424171 1.398632 0.000000 25 C 2.412789 2.787914 2.408553 1.386220 0.000000 26 C 8.012285 9.051971 9.013994 7.922565 6.717897 27 C 8.692311 9.598509 9.362264 8.158833 7.080098 28 C 10.075494 10.982377 10.724404 9.501393 8.446312 29 C 10.825190 11.831658 11.701113 10.534059 9.397763 30 C 10.294841 11.401209 11.432799 10.359801 9.134823 31 C 8.936965 10.067223 10.157861 9.134741 7.877998 32 H 7.885613 8.316274 8.046825 7.305346 6.820389 33 H 9.037823 9.992049 10.049209 9.159205 8.114591 34 H 5.110704 5.994599 5.834894 4.726048 3.548808 35 H 6.792141 8.061115 8.388246 7.536895 6.164084 36 H 2.942567 4.260916 5.270539 5.277005 4.277485 37 H 1.084650 2.134193 3.386325 3.871326 3.400190 38 H 2.147946 1.083953 2.155489 3.405441 3.871830 39 H 3.870930 3.405560 2.155010 1.083995 2.148132 40 H 3.393720 3.871492 3.392037 2.143675 1.083595 41 H 8.256699 9.048081 8.679753 7.423616 6.446487 42 H 11.903550 12.899090 12.740995 11.554543 10.439832 43 H 11.017953 12.176438 12.291872 11.265692 10.008136 44 H 6.998929 8.152317 8.476247 7.724250 6.499526 45 H 5.336368 6.426936 6.727704 6.027454 4.852448 46 H 6.467534 7.454237 7.324929 6.163599 4.932206 47 H 6.815531 7.971657 8.113688 7.139055 5.823400 48 H 7.846643 8.949212 8.943096 7.829264 6.546646 26 27 28 29 30 26 C 0.000000 27 C 1.393536 0.000000 28 C 2.405991 1.385536 0.000000 29 C 2.824034 2.428328 1.385189 0.000000 30 C 2.442482 2.786085 2.381829 1.390399 0.000000 31 C 1.394718 2.379166 2.721535 2.393612 1.384118 32 H 5.586990 5.526291 6.318629 7.092063 7.140393 33 H 3.021641 3.479321 3.853841 3.861121 3.442807 34 H 3.197766 3.607369 4.992179 5.876192 5.636156 35 H 2.754707 4.036875 4.995707 5.051211 4.095160 36 H 7.297315 8.321594 9.609337 10.029314 9.203044 37 H 8.305314 9.125623 10.493689 11.128406 10.473841 38 H 10.022312 10.613459 11.997911 12.816731 12.340540 39 H 8.153745 8.206419 9.497023 10.622948 10.589807 40 H 5.914684 6.162463 7.507401 8.508291 8.336470 41 H 2.145093 1.081618 2.146737 3.402961 3.867596 42 H 3.906982 3.403586 2.146367 1.083159 2.163009 43 H 3.409392 3.869051 3.378702 2.163061 1.083481 44 H 2.742544 3.979234 4.912753 4.970234 4.044103 45 H 3.460913 4.469948 5.690086 6.118154 5.426115 46 H 3.332143 3.680066 4.776249 5.483047 5.254990 47 H 4.013310 4.746365 5.673505 5.998828 5.435518 48 H 2.671013 3.207672 3.962680 4.280268 3.887006 31 32 33 34 35 31 C 0.000000 32 H 6.436595 0.000000 33 H 2.990206 4.160334 0.000000 34 H 4.436760 4.955196 4.880558 0.000000 35 H 2.819265 7.125240 4.739922 3.509622 0.000000 36 H 7.839568 8.784941 8.552833 5.264107 5.209635 37 H 9.094635 8.339737 9.213381 5.639363 6.802367 38 H 10.992361 9.058588 10.826355 7.014354 8.928314 39 H 9.440192 7.358959 9.434455 5.010498 8.076213 40 H 7.137024 6.475764 7.536690 2.775298 5.624955 41 H 3.366619 5.173015 4.046511 3.164318 4.519950 42 H 3.386882 7.855726 4.623410 6.929066 6.059199 43 H 2.134969 7.935671 3.980508 6.558001 4.567311 44 H 2.810169 5.158040 2.720326 3.624022 2.573313 45 H 4.109506 4.589217 3.807056 2.527549 3.066273 46 H 4.262274 7.367626 6.149288 2.672670 3.060943 47 H 4.439940 8.573331 6.759585 3.919663 2.517342 48 H 3.085237 7.838122 5.630773 3.764345 2.474200 36 37 38 39 40 36 H 0.000000 37 H 2.338927 0.000000 38 H 4.728193 2.460022 0.000000 39 H 6.287405 4.955262 4.299388 0.000000 40 H 4.742501 4.295552 4.955416 2.474572 0.000000 41 H 8.228818 8.801803 10.085369 7.368601 5.484163 42 H 11.093312 12.211533 13.888504 11.603122 9.530813 43 H 9.708461 11.112756 13.083679 11.548495 9.251777 44 H 5.993295 6.998225 8.948180 8.250514 6.081141 45 H 4.830674 5.436677 7.238633 6.604632 4.561452 46 H 5.822076 6.905051 8.482237 6.384742 4.042807 47 H 5.392205 7.007501 8.907207 7.549802 5.150584 48 H 6.713868 8.126966 9.940340 8.091772 5.703629 41 42 43 44 45 41 H 0.000000 42 H 4.287196 0.000000 43 H 4.950632 2.520958 0.000000 44 H 4.460956 5.966708 4.524507 0.000000 45 H 4.538676 7.173011 6.080696 1.773503 0.000000 46 H 3.519050 6.444273 6.090011 4.761176 4.402566 47 H 4.914384 6.919907 6.016978 4.918160 4.848295 48 H 3.564154 5.182748 4.586415 4.428584 4.752443 46 47 48 46 H 0.000000 47 H 1.776680 0.000000 48 H 1.773583 1.771968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327302 0.0729640 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5602334385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5177789805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.004776 0.002048 -0.002743 Rot= 1.000000 -0.000078 -0.000038 0.000106 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3658 3551. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3658 3551. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776306 A.U. after 9 cycles NFock= 9 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 0.000056364 0.000133848 0.000085417 2 9 0.000015850 0.000015383 -0.000003475 3 9 0.000013510 -0.000004585 0.000000931 4 8 0.000031067 0.000001094 0.000068816 5 7 0.000114181 0.000032930 0.000032675 6 7 0.000006651 -0.000068256 -0.000023074 7 7 0.000008921 0.000010343 -0.000026247 8 7 0.000125102 0.000050216 -0.000025978 9 7 0.000016846 0.000056583 0.000103508 10 6 -0.000037146 0.000036252 0.000032375 11 6 0.000004885 0.000032573 -0.000031518 12 6 -0.000050037 0.000056458 0.000006077 13 6 0.000004394 -0.000036935 0.000038800 14 6 -0.000077066 -0.000028259 -0.000011701 15 6 0.000012646 0.000002769 -0.000028458 16 6 -0.000085970 -0.000087980 -0.000030190 17 6 -0.000043370 -0.000113026 -0.000017804 18 6 -0.000018786 0.000091774 -0.000011936 19 6 -0.000025023 -0.000117549 -0.000224865 20 6 -0.000035045 0.000022336 0.000000234 21 6 -0.000030732 0.000004644 0.000084997 22 6 -0.000062983 0.000035678 0.000040011 23 6 -0.000003416 0.000059365 0.000080434 24 6 0.000061025 -0.000017256 -0.000053733 25 6 0.000071482 -0.000035493 -0.000021734 26 6 0.000004031 0.000007882 0.000002033 27 6 -0.000014098 0.000008205 0.000011185 28 6 0.000015043 -0.000006205 -0.000015566 29 6 -0.000033819 0.000021375 0.000022947 30 6 -0.000004815 0.000013312 -0.000012351 31 6 -0.000011031 -0.000047581 -0.000027617 32 1 -0.000005566 -0.000008302 0.000001752 33 1 0.000005902 -0.000003280 0.000017909 34 1 -0.000027699 -0.000016346 -0.000047619 35 1 0.000009372 -0.000054342 0.000016316 36 1 -0.000017278 -0.000014374 -0.000003977 37 1 0.000012291 -0.000016975 0.000010546 38 1 -0.000024721 0.000009743 0.000000195 39 1 0.000004606 -0.000001155 -0.000023011 40 1 0.000013731 -0.000010002 0.000004480 41 1 0.000002617 -0.000010895 -0.000004020 42 1 -0.000003146 0.000004402 -0.000005634 43 1 0.000006691 0.000000509 -0.000001739 44 1 0.000006500 -0.000028676 0.000028984 45 1 -0.000025977 -0.000003220 -0.000026065 46 1 -0.000001747 -0.000008212 0.000003921 47 1 0.000018969 0.000026320 -0.000001252 48 1 -0.000003204 0.000004913 -0.000014982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224865 RMS 0.000043933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000185396 RMS 0.000030071 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.17D-06 DEPred=-2.82D-06 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.76D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00267 0.00293 0.00493 0.00759 0.00885 Eigenvalues --- 0.01095 0.01112 0.01271 0.01525 0.01631 Eigenvalues --- 0.01652 0.01740 0.01793 0.01807 0.01968 Eigenvalues --- 0.02104 0.02107 0.02157 0.02163 0.02191 Eigenvalues --- 0.02192 0.02206 0.02211 0.02216 0.02219 Eigenvalues --- 0.02222 0.02242 0.02246 0.02252 0.02260 Eigenvalues --- 0.02273 0.02279 0.02380 0.02456 0.02480 Eigenvalues --- 0.02532 0.03006 0.03284 0.04358 0.04611 Eigenvalues --- 0.05087 0.05399 0.05463 0.05590 0.05630 Eigenvalues --- 0.05870 0.06810 0.07777 0.09465 0.12654 Eigenvalues --- 0.15576 0.15914 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16021 0.16059 0.16345 0.17718 Eigenvalues --- 0.18551 0.19010 0.20619 0.21966 0.22088 Eigenvalues --- 0.22371 0.22860 0.23281 0.23508 0.23677 Eigenvalues --- 0.24044 0.24149 0.24557 0.24926 0.24992 Eigenvalues --- 0.24997 0.24999 0.25132 0.25193 0.26053 Eigenvalues --- 0.26729 0.27810 0.28919 0.29131 0.30014 Eigenvalues --- 0.30797 0.32144 0.33117 0.34485 0.34520 Eigenvalues --- 0.34614 0.34647 0.34848 0.34944 0.35196 Eigenvalues --- 0.35399 0.35496 0.35506 0.35558 0.35568 Eigenvalues --- 0.35612 0.35790 0.35896 0.36035 0.36111 Eigenvalues --- 0.37153 0.38957 0.40218 0.41965 0.42587 Eigenvalues --- 0.43163 0.43398 0.44071 0.45837 0.46680 Eigenvalues --- 0.46805 0.46912 0.46985 0.47146 0.47605 Eigenvalues --- 0.47881 0.48216 0.48616 0.50170 0.52078 Eigenvalues --- 0.52256 0.53574 0.53977 0.56104 0.59608 Eigenvalues --- 0.64091 0.64565 1.28276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.59309236D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64482 0.38801 -0.02120 -0.00978 -0.00186 Iteration 1 RMS(Cart)= 0.00157041 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27886 0.00001 -0.00003 -0.00002 -0.00006 3.27880 R2 3.24819 -0.00002 -0.00005 0.00006 0.00001 3.24821 R3 2.56240 -0.00001 -0.00008 0.00014 0.00007 2.56246 R4 2.53676 0.00001 0.00019 -0.00031 -0.00012 2.53664 R5 2.64987 0.00002 0.00023 -0.00041 -0.00018 2.64969 R6 1.83792 -0.00003 0.00011 -0.00019 -0.00008 1.83784 R7 2.55490 -0.00002 -0.00005 0.00004 -0.00002 2.55488 R8 2.54307 0.00003 -0.00006 0.00014 0.00008 2.54316 R9 2.73148 0.00010 0.00017 -0.00020 -0.00003 2.73145 R10 2.49399 0.00000 -0.00002 0.00005 0.00003 2.49402 R11 2.56896 0.00002 0.00005 -0.00009 -0.00004 2.56892 R12 2.49350 -0.00001 0.00003 -0.00008 -0.00005 2.49346 R13 2.46038 0.00003 0.00003 0.00000 0.00002 2.46041 R14 2.60680 0.00002 0.00001 -0.00001 0.00000 2.60680 R15 2.19098 0.00005 0.00003 -0.00004 -0.00001 2.19097 R16 2.04197 -0.00001 -0.00003 0.00003 0.00001 2.04197 R17 2.04207 -0.00002 -0.00003 0.00003 0.00000 2.04207 R18 2.93589 0.00005 -0.00003 0.00011 0.00008 2.93597 R19 2.06138 -0.00003 -0.00006 0.00009 0.00003 2.06141 R20 2.06085 -0.00002 -0.00003 0.00004 0.00001 2.06086 R21 2.95563 0.00001 -0.00001 0.00002 0.00001 2.95564 R22 2.88407 0.00003 -0.00006 0.00014 0.00008 2.88416 R23 2.90157 0.00001 0.00002 -0.00001 0.00001 2.90158 R24 2.84643 -0.00002 -0.00005 0.00005 0.00000 2.84643 R25 2.06465 -0.00004 -0.00004 0.00002 -0.00002 2.06463 R26 2.06326 0.00000 0.00001 0.00000 0.00000 2.06326 R27 2.06474 -0.00003 -0.00001 -0.00002 -0.00003 2.06471 R28 2.06413 0.00002 -0.00002 0.00005 0.00003 2.06416 R29 2.58119 0.00002 0.00001 0.00000 0.00001 2.58121 R30 2.04029 0.00001 0.00000 0.00001 0.00001 2.04030 R31 2.78690 0.00000 0.00004 -0.00006 -0.00002 2.78687 R32 2.71382 -0.00006 -0.00003 0.00001 -0.00002 2.71379 R33 2.64496 0.00007 0.00003 0.00000 0.00003 2.64500 R34 2.64407 0.00010 0.00004 0.00001 0.00004 2.64411 R35 2.61843 -0.00004 0.00004 -0.00011 -0.00007 2.61836 R36 2.04969 -0.00001 -0.00003 0.00003 0.00001 2.04970 R37 2.64402 0.00009 0.00001 0.00006 0.00007 2.64410 R38 2.04837 0.00000 -0.00002 0.00004 0.00002 2.04840 R39 2.64303 0.00004 0.00002 -0.00001 0.00001 2.64304 R40 2.61958 -0.00004 0.00003 -0.00008 -0.00005 2.61952 R41 2.04845 0.00001 -0.00002 0.00005 0.00003 2.04848 R42 2.04770 0.00000 -0.00001 0.00001 0.00000 2.04770 R43 2.63340 0.00000 0.00001 -0.00003 -0.00002 2.63338 R44 2.63564 0.00001 0.00001 0.00000 0.00001 2.63565 R45 2.61828 0.00002 -0.00004 0.00010 0.00005 2.61833 R46 2.04396 0.00001 0.00001 -0.00002 0.00000 2.04396 R47 2.61763 0.00003 -0.00001 0.00002 0.00001 2.61764 R48 2.62747 -0.00002 -0.00001 0.00001 0.00000 2.62747 R49 2.04687 0.00001 0.00000 0.00000 0.00000 2.04688 R50 2.61560 0.00000 0.00003 -0.00006 -0.00003 2.61557 R51 2.04748 0.00000 -0.00001 0.00001 0.00000 2.04749 A1 1.56240 0.00001 -0.00007 0.00013 0.00006 1.56246 A2 1.86588 -0.00003 0.00000 -0.00006 -0.00006 1.86583 A3 1.91273 0.00002 0.00022 -0.00032 -0.00010 1.91264 A4 2.10793 -0.00003 -0.00016 0.00031 0.00016 2.10809 A5 2.26024 0.00002 -0.00008 0.00006 -0.00002 2.26022 A6 1.78685 -0.00002 -0.00035 0.00050 0.00015 1.78700 A7 1.78523 -0.00002 -0.00029 0.00043 0.00014 1.78538 A8 1.95882 -0.00005 -0.00006 0.00004 -0.00003 1.95879 A9 2.01072 0.00002 0.00038 -0.00055 -0.00017 2.01055 A10 2.12222 -0.00002 -0.00021 0.00027 0.00006 2.12228 A11 2.15023 0.00000 -0.00017 0.00028 0.00011 2.15034 A12 1.92921 0.00000 0.00004 -0.00006 -0.00003 1.92918 A13 2.14418 0.00000 0.00004 -0.00004 0.00000 2.14418 A14 2.20978 0.00001 -0.00008 0.00010 0.00003 2.20981 A15 1.95467 0.00004 0.00003 0.00014 0.00017 1.95484 A16 1.90490 0.00000 -0.00011 0.00028 0.00017 1.90506 A17 1.85642 0.00000 -0.00001 -0.00001 -0.00002 1.85640 A18 1.92900 0.00000 0.00019 -0.00024 -0.00005 1.92894 A19 1.91816 -0.00004 -0.00010 -0.00008 -0.00017 1.91799 A20 1.89862 -0.00001 -0.00001 -0.00009 -0.00009 1.89852 A21 1.91610 -0.00001 -0.00019 0.00023 0.00004 1.91614 A22 1.92938 -0.00002 0.00000 -0.00008 -0.00009 1.92929 A23 1.86733 0.00001 0.00005 -0.00007 -0.00002 1.86731 A24 1.91621 0.00000 -0.00007 0.00014 0.00007 1.91628 A25 1.90708 0.00002 0.00014 -0.00007 0.00007 1.90715 A26 1.92711 0.00000 0.00007 -0.00015 -0.00008 1.92703 A27 1.94274 -0.00001 0.00012 -0.00029 -0.00017 1.94258 A28 1.92769 -0.00010 -0.00023 0.00008 -0.00015 1.92754 A29 1.88448 0.00006 0.00011 -0.00001 0.00010 1.88458 A30 1.91493 0.00009 0.00001 0.00012 0.00012 1.91505 A31 1.90349 -0.00003 0.00000 0.00000 0.00001 1.90350 A32 1.88935 0.00000 -0.00001 0.00010 0.00009 1.88944 A33 1.92053 0.00001 0.00018 -0.00032 -0.00014 1.92039 A34 1.92763 -0.00002 -0.00011 0.00016 0.00005 1.92768 A35 1.92823 0.00000 -0.00002 0.00006 0.00004 1.92828 A36 1.89972 0.00000 -0.00005 0.00007 0.00002 1.89974 A37 1.89527 0.00000 0.00006 -0.00010 -0.00004 1.89523 A38 1.89174 0.00000 -0.00007 0.00013 0.00006 1.89180 A39 1.98438 0.00002 0.00009 -0.00010 -0.00002 1.98436 A40 2.14217 0.00006 -0.00001 0.00029 0.00028 2.14245 A41 2.15655 -0.00009 -0.00007 -0.00018 -0.00025 2.15630 A42 1.92617 -0.00002 0.00007 -0.00017 -0.00009 1.92608 A43 2.11164 0.00000 -0.00007 0.00009 0.00002 2.11166 A44 2.24509 0.00002 0.00002 0.00008 0.00010 2.24519 A45 1.99291 0.00004 -0.00004 0.00010 0.00007 1.99297 A46 2.08173 -0.00002 0.00002 -0.00008 -0.00006 2.08167 A47 2.20849 -0.00002 0.00001 -0.00002 -0.00001 2.20848 A48 2.11405 0.00000 -0.00003 0.00005 0.00002 2.11407 A49 2.09046 -0.00003 0.00000 -0.00005 -0.00004 2.09042 A50 2.07868 0.00003 0.00002 0.00000 0.00002 2.07870 A51 2.10675 -0.00002 -0.00002 -0.00001 -0.00002 2.10673 A52 2.09888 0.00003 0.00004 0.00000 0.00004 2.09892 A53 2.07738 -0.00001 -0.00003 0.00001 -0.00002 2.07736 A54 2.08903 -0.00002 -0.00005 0.00007 0.00002 2.08905 A55 2.10089 -0.00002 -0.00005 0.00004 -0.00001 2.10087 A56 2.09322 0.00004 0.00011 -0.00011 0.00000 2.09322 A57 2.09228 0.00002 -0.00002 0.00010 0.00008 2.09236 A58 2.09477 -0.00007 -0.00009 0.00002 -0.00007 2.09470 A59 2.09613 0.00006 0.00011 -0.00012 -0.00001 2.09612 A60 2.08980 -0.00004 -0.00009 0.00010 0.00001 2.08981 A61 2.09315 0.00004 0.00011 -0.00012 -0.00001 2.09314 A62 2.10023 0.00000 -0.00002 0.00002 0.00000 2.10023 A63 2.10591 0.00000 0.00003 -0.00004 -0.00001 2.10590 A64 2.08384 0.00002 0.00005 -0.00004 0.00001 2.08386 A65 2.09342 -0.00002 -0.00008 0.00008 0.00000 2.09342 A66 2.09808 0.00000 -0.00004 0.00004 0.00000 2.09808 A67 2.14010 0.00001 0.00006 -0.00005 0.00000 2.14010 A68 2.04449 -0.00002 -0.00002 0.00001 0.00000 2.04449 A69 2.09330 0.00001 -0.00001 0.00003 0.00001 2.09332 A70 2.08763 0.00000 0.00008 -0.00013 -0.00005 2.08758 A71 2.10221 -0.00001 -0.00006 0.00010 0.00004 2.10226 A72 2.07074 -0.00001 -0.00007 0.00011 0.00004 2.07077 A73 2.07568 0.00001 0.00001 -0.00001 0.00001 2.07569 A74 2.13677 -0.00001 0.00006 -0.00010 -0.00004 2.13672 A75 2.06325 0.00000 -0.00004 0.00007 0.00003 2.06328 A76 2.09999 0.00000 0.00010 -0.00016 -0.00006 2.09993 A77 2.11994 -0.00001 -0.00006 0.00009 0.00003 2.11997 A78 2.08122 -0.00001 0.00000 -0.00002 -0.00001 2.08120 A79 2.11958 0.00000 -0.00007 0.00012 0.00005 2.11962 A80 2.08239 0.00001 0.00006 -0.00010 -0.00003 2.08236 A81 2.08472 0.00000 0.00000 0.00001 0.00001 2.08472 A82 2.05108 -0.00002 -0.00001 -0.00002 -0.00002 2.05106 A83 2.14734 0.00002 0.00001 0.00001 0.00002 2.14736 A84 3.14248 -0.00019 -0.00111 -0.00455 -0.00567 3.13681 A85 3.14540 -0.00012 -0.00108 -0.00228 -0.00336 3.14204 D1 0.00116 -0.00008 -0.00117 -0.00054 -0.00171 -0.00054 D2 3.12845 -0.00004 -0.00062 0.00042 -0.00020 3.12825 D3 0.00675 0.00008 0.00109 0.00061 0.00171 0.00846 D4 -3.11162 0.00003 0.00032 0.00047 0.00079 -3.11084 D5 1.21871 0.00002 0.00095 -0.00016 0.00079 1.21950 D6 -0.89786 0.00003 0.00116 -0.00044 0.00073 -0.89713 D7 -2.99691 0.00004 0.00104 -0.00016 0.00088 -2.99602 D8 0.00613 0.00002 0.00030 -0.00008 0.00022 0.00635 D9 3.08178 0.00003 0.00012 0.00071 0.00083 3.08261 D10 -0.00792 -0.00001 -0.00022 0.00014 -0.00008 -0.00800 D11 3.13808 0.00000 0.00022 -0.00048 -0.00026 3.13782 D12 -3.07606 -0.00002 -0.00001 -0.00076 -0.00077 -3.07684 D13 0.06993 0.00000 0.00042 -0.00137 -0.00095 0.06898 D14 -1.60423 0.00003 0.00038 0.00032 0.00070 -1.60352 D15 2.53720 0.00000 0.00020 0.00034 0.00054 2.53774 D16 0.49162 0.00000 0.00027 0.00030 0.00057 0.49219 D17 1.45682 0.00004 0.00017 0.00128 0.00145 1.45827 D18 -0.68494 0.00000 -0.00001 0.00129 0.00129 -0.68365 D19 -2.73052 0.00001 0.00007 0.00126 0.00132 -2.72920 D20 -0.00261 -0.00002 -0.00030 0.00000 -0.00030 -0.00290 D21 3.13179 0.00000 0.00000 -0.00002 -0.00001 3.13178 D22 -0.00192 0.00002 0.00018 0.00008 0.00025 -0.00167 D23 -3.13619 -0.00001 -0.00013 0.00009 -0.00003 -3.13622 D24 0.00580 0.00000 0.00003 -0.00012 -0.00009 0.00571 D25 -3.14039 -0.00001 -0.00043 0.00052 0.00010 -3.14030 D26 -0.00876 0.00006 0.00090 0.00031 0.00121 -0.00756 D27 -3.13592 0.00001 0.00035 -0.00067 -0.00032 -3.13623 D28 0.01434 0.00001 -0.00003 0.00019 0.00016 0.01450 D29 -3.13809 -0.00001 -0.00020 -0.00020 -0.00040 -3.13848 D30 0.93120 0.00000 -0.00052 -0.00082 -0.00134 0.92987 D31 3.05567 -0.00003 -0.00068 -0.00069 -0.00137 3.05430 D32 -1.11163 -0.00002 -0.00055 -0.00083 -0.00138 -1.11300 D33 3.05922 0.00003 -0.00050 -0.00054 -0.00104 3.05818 D34 -1.09950 0.00000 -0.00067 -0.00040 -0.00107 -1.10057 D35 1.01639 0.00001 -0.00054 -0.00054 -0.00108 1.01531 D36 -1.12821 0.00000 -0.00046 -0.00085 -0.00131 -1.12952 D37 0.99625 -0.00003 -0.00062 -0.00072 -0.00134 0.99491 D38 3.11214 -0.00002 -0.00049 -0.00086 -0.00135 3.11080 D39 -1.03174 -0.00002 -0.00068 0.00076 0.00008 -1.03166 D40 1.09995 0.00001 -0.00075 0.00077 0.00002 1.09998 D41 -3.12047 -0.00001 -0.00082 0.00093 0.00010 -3.12037 D42 3.13494 0.00000 -0.00040 0.00043 0.00004 3.13498 D43 -1.01655 0.00003 -0.00046 0.00044 -0.00002 -1.01657 D44 1.04621 0.00001 -0.00054 0.00060 0.00006 1.04627 D45 1.03113 -0.00003 -0.00057 0.00052 -0.00005 1.03109 D46 -3.12036 0.00001 -0.00064 0.00053 -0.00010 -3.12046 D47 -1.05760 -0.00001 -0.00072 0.00069 -0.00002 -1.05762 D48 -0.03434 -0.00001 -0.00025 0.00060 0.00035 -0.03398 D49 -3.14029 -0.00001 -0.00037 0.00063 0.00026 -3.14003 D50 2.03909 0.00000 -0.00037 0.00080 0.00043 2.03952 D51 -1.06686 -0.00001 -0.00049 0.00083 0.00034 -1.06653 D52 -2.13484 0.00001 -0.00032 0.00083 0.00051 -2.13432 D53 1.04240 0.00001 -0.00044 0.00086 0.00042 1.04282 D54 1.00226 -0.00003 0.00024 -0.00044 -0.00020 1.00206 D55 3.10003 -0.00004 0.00023 -0.00046 -0.00023 3.09980 D56 -1.09036 -0.00004 0.00007 -0.00016 -0.00009 -1.09045 D57 -1.13680 0.00004 0.00045 -0.00044 0.00001 -1.13679 D58 0.96097 0.00004 0.00044 -0.00046 -0.00002 0.96095 D59 3.05376 0.00003 0.00027 -0.00015 0.00012 3.05388 D60 3.07967 0.00001 0.00046 -0.00062 -0.00017 3.07950 D61 -1.10574 0.00000 0.00045 -0.00065 -0.00020 -1.10594 D62 0.98705 0.00000 0.00028 -0.00034 -0.00006 0.98699 D63 2.37000 -0.00002 0.00113 -0.00378 -0.00264 2.36735 D64 -0.78732 0.00004 0.00173 -0.00272 -0.00099 -0.78831 D65 -1.76522 -0.00004 0.00114 -0.00401 -0.00287 -1.76809 D66 1.36065 0.00001 0.00174 -0.00295 -0.00121 1.35944 D67 0.31023 -0.00002 0.00114 -0.00388 -0.00274 0.30749 D68 -2.84709 0.00003 0.00174 -0.00282 -0.00108 -2.84817 D69 -0.01317 -0.00007 -0.00085 -0.00059 -0.00143 -0.01460 D70 3.14018 -0.00005 -0.00066 -0.00017 -0.00082 3.13935 D71 3.10295 -0.00001 0.00000 -0.00043 -0.00043 3.10252 D72 -0.02689 0.00001 0.00019 -0.00001 0.00018 -0.02671 D73 2.82836 0.00002 -0.00002 0.00102 0.00100 2.82936 D74 -0.31226 0.00002 0.00003 0.00092 0.00095 -0.31131 D75 -0.32553 0.00000 -0.00022 0.00059 0.00037 -0.32516 D76 2.81704 0.00000 -0.00017 0.00048 0.00031 2.81735 D77 3.12994 0.00000 0.00011 -0.00017 -0.00007 3.12987 D78 -0.03202 0.00000 0.00018 -0.00024 -0.00006 -0.03208 D79 -0.01262 0.00000 0.00006 -0.00007 -0.00001 -0.01263 D80 3.10861 0.00000 0.00013 -0.00014 -0.00001 3.10860 D81 -3.13353 0.00000 -0.00010 0.00016 0.00006 -3.13346 D82 0.00272 0.00000 -0.00010 0.00016 0.00006 0.00278 D83 0.00902 0.00000 -0.00005 0.00005 0.00001 0.00903 D84 -3.13792 0.00000 -0.00005 0.00005 0.00000 -3.13791 D85 0.00729 0.00000 -0.00002 -0.00002 -0.00004 0.00725 D86 3.13869 0.00000 0.00001 0.00005 0.00005 3.13874 D87 -3.11419 -0.00001 -0.00009 0.00005 -0.00004 -3.11423 D88 0.01722 0.00000 -0.00007 0.00012 0.00005 0.01726 D89 3.13968 0.00001 -0.00004 0.00027 0.00023 3.13990 D90 0.00175 0.00000 -0.00003 0.00013 0.00009 0.00184 D91 0.00823 0.00000 -0.00006 0.00020 0.00013 0.00836 D92 -3.12970 0.00000 -0.00005 0.00006 0.00000 -3.12970 D93 3.13997 -0.00001 0.00005 -0.00028 -0.00023 3.13974 D94 0.00070 0.00000 0.00006 -0.00022 -0.00016 0.00054 D95 -0.00529 0.00000 0.00004 -0.00014 -0.00010 -0.00539 D96 3.13862 0.00000 0.00005 -0.00008 -0.00003 3.13860 D97 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00011 D98 -3.13638 0.00000 0.00000 0.00005 0.00005 -3.13633 D99 3.13910 0.00000 -0.00001 -0.00002 -0.00002 3.13908 D100 0.00288 0.00000 0.00000 -0.00001 -0.00002 0.00286 D101 -3.10714 0.00000 -0.00003 0.00001 -0.00002 -3.10717 D102 0.02524 0.00000 0.00011 -0.00023 -0.00012 0.02512 D103 0.00072 0.00001 0.00008 -0.00002 0.00006 0.00078 D104 3.13310 0.00001 0.00023 -0.00026 -0.00003 3.13307 D105 -0.02589 0.00001 -0.00003 0.00045 0.00042 -0.02547 D106 3.10535 0.00000 0.00010 -0.00015 -0.00006 3.10530 D107 -3.13288 0.00001 -0.00014 0.00048 0.00033 -3.13254 D108 -0.00163 -0.00001 -0.00002 -0.00013 -0.00014 -0.00177 D109 3.14048 0.00000 -0.00003 0.00000 -0.00002 3.14045 D110 0.00072 0.00000 -0.00011 0.00018 0.00007 0.00079 D111 0.00817 0.00000 -0.00018 0.00025 0.00007 0.00824 D112 -3.13158 0.00000 -0.00026 0.00042 0.00016 -3.13142 D113 -3.14104 0.00000 -0.00001 -0.00001 -0.00002 -3.14106 D114 -0.00080 0.00000 -0.00002 0.00003 0.00002 -0.00078 D115 -0.00129 0.00000 0.00007 -0.00019 -0.00012 -0.00140 D116 3.13895 0.00000 0.00007 -0.00014 -0.00008 3.13887 D117 0.00039 0.00000 -0.00001 0.00004 0.00003 0.00042 D118 3.14134 0.00000 -0.00001 0.00000 -0.00002 3.14132 D119 -3.13983 0.00000 0.00000 0.00000 -0.00001 -3.13984 D120 0.00112 0.00000 -0.00001 -0.00005 -0.00006 0.00106 D121 3.13252 -0.00001 0.00010 -0.00048 -0.00037 3.13215 D122 0.00109 0.00001 -0.00002 0.00012 0.00010 0.00118 D123 -0.00844 -0.00001 0.00011 -0.00043 -0.00032 -0.00876 D124 -3.13988 0.00001 -0.00001 0.00016 0.00015 -3.13973 Item Value Threshold Converged? Maximum Force 0.000185 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.008403 0.000006 NO RMS Displacement 0.001570 0.000004 NO Predicted change in Energy=-1.327596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990443 7.921674 6.667419 2 9 0 -2.026991 10.804525 2.837920 3 9 0 2.390257 9.501130 -0.018765 4 8 0 1.074829 8.397485 4.447269 5 7 0 1.120599 11.155869 5.091989 6 7 0 2.130643 10.892918 5.951369 7 7 0 2.734862 12.506533 4.485573 8 7 0 -0.506314 7.358789 6.484087 9 7 0 3.780725 4.289077 11.995392 10 6 0 3.070166 11.727361 5.547865 11 6 0 1.502441 12.112901 4.226304 12 6 0 -0.106493 10.393341 5.137059 13 6 0 -0.066031 9.168364 4.182270 14 6 0 -1.361777 8.311598 4.364679 15 6 0 -1.362048 7.094454 3.428643 16 6 0 -1.492936 7.853928 5.793727 17 6 0 -2.206959 7.235881 8.035036 18 6 0 -0.887463 7.010493 7.763277 19 6 0 2.995038 4.751177 11.278878 20 6 0 0.112649 6.436346 8.682527 21 6 0 -0.105322 6.411436 10.064899 22 6 0 0.834142 5.857370 10.919441 23 6 0 2.017618 5.324555 10.396718 24 6 0 2.251042 5.353703 9.018005 25 6 0 1.302632 5.906565 8.171606 26 6 0 0.050656 9.656719 2.740996 27 6 0 1.175959 9.340349 1.982372 28 6 0 1.294872 9.820769 0.688215 29 6 0 0.327265 10.618860 0.100375 30 6 0 -0.800965 10.941365 0.846227 31 6 0 -0.917860 10.459270 2.138379 32 1 0 4.030089 11.780552 6.041161 33 1 0 0.858473 12.485080 3.442391 34 1 0 0.937710 7.978140 5.313980 35 1 0 -2.220469 8.944184 4.127693 36 1 0 -2.755159 7.021058 8.940041 37 1 0 -1.007221 6.844436 10.483901 38 1 0 0.660937 5.843338 11.989386 39 1 0 3.170125 4.942635 8.616275 40 1 0 1.477848 5.926483 7.102455 41 1 0 1.955737 8.726969 2.413191 42 1 0 0.456482 10.977827 -0.913372 43 1 0 -1.589814 11.562038 0.438282 44 1 0 -0.943207 11.046570 4.885744 45 1 0 -0.221323 10.056653 6.167972 46 1 0 -0.475354 6.483535 3.609324 47 1 0 -2.251998 6.483445 3.597260 48 1 0 -1.357010 7.415259 2.384523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889184 0.000000 3 F 8.726491 5.419553 0.000000 4 O 4.656382 4.243245 4.784751 0.000000 5 N 5.462843 3.887363 5.519964 2.833098 0.000000 6 N 5.963768 5.194930 6.135713 3.099071 1.351986 7 N 7.652483 5.318537 5.425887 4.431867 2.190406 8 N 2.553693 5.242145 7.434166 2.779843 4.359197 9 N 9.350496 12.650688 13.169618 9.009719 10.093863 10 C 7.243454 5.846062 6.033718 4.034942 2.082123 11 C 6.611461 4.012026 5.062625 3.746464 1.345780 12 C 4.094912 3.023810 5.797613 2.419663 1.445419 13 C 4.035144 2.886116 4.877783 1.402155 2.487139 14 C 2.847315 2.998031 5.891292 2.439518 3.844614 15 C 3.718283 3.815197 5.635291 2.945142 5.042356 16 C 1.735066 4.210467 7.181749 2.949884 4.269170 17 C 1.718876 6.306950 9.546174 4.999153 5.924565 18 C 2.540410 6.320787 8.803800 4.095149 5.324682 19 C 8.194119 11.537485 12.270474 7.978324 9.100066 20 C 3.986984 7.603846 9.502257 4.765425 6.015134 21 C 4.706125 8.673019 10.837637 6.074118 6.981573 22 C 6.080172 9.898051 11.633693 6.956948 7.881329 23 C 6.762646 10.174692 11.227863 6.762225 7.934042 24 C 6.292288 9.284744 9.944030 5.616023 7.096241 25 C 4.975312 7.970232 9.010327 4.486342 6.088708 26 C 5.260746 2.375598 3.621356 2.354988 2.986536 27 C 6.428157 3.624177 2.346256 2.641011 3.601236 28 C 7.597457 4.077226 1.342333 4.025499 4.605007 29 C 7.836329 3.615404 2.349351 4.938506 5.082712 30 C 6.913654 2.342798 3.606437 4.791391 4.665288 31 C 5.589919 1.355998 4.063857 3.681404 3.655732 32 H 8.035608 6.921098 6.678886 4.766466 3.123505 33 H 6.785250 3.393457 4.819743 4.214857 2.134639 34 H 4.155161 4.786311 5.733023 0.972543 3.190720 35 H 2.844045 2.271963 6.225921 3.355592 4.121183 36 H 2.455867 7.216698 10.624794 6.062042 6.850231 37 H 4.433864 8.670828 11.353716 6.571744 7.224181 38 H 6.780516 10.751170 12.671451 7.973613 8.718277 39 H 7.115147 9.734534 9.795509 5.805762 7.431382 40 H 4.912806 7.366508 8.020122 3.649423 5.613918 41 H 6.573556 4.512067 2.588927 2.240988 3.711195 42 H 8.870723 4.502206 2.592381 5.981386 6.044593 43 H 7.349568 2.554058 4.505241 5.760789 5.400769 44 H 4.138902 2.329540 6.128179 3.358926 2.076964 45 H 3.532082 3.861216 6.738298 2.719130 2.041267 46 H 4.212583 4.655490 5.520927 2.601620 5.155198 47 H 3.469824 4.393058 6.613061 3.931137 5.953165 48 H 4.611698 3.484475 4.916163 3.336695 5.240333 6 7 8 9 10 6 N 0.000000 7 N 2.262166 0.000000 8 N 4.441553 6.403011 0.000000 9 N 9.102950 11.181135 7.627339 0.000000 10 C 1.319778 1.359413 5.722948 9.869324 0.000000 11 C 2.204278 1.319480 5.633317 11.258841 2.086366 12 C 2.432582 3.600460 3.344076 9.970417 3.469803 13 C 3.305930 4.368108 2.960873 9.982476 4.271890 14 C 4.623613 5.864687 2.476197 10.042598 5.719221 15 C 5.743811 6.869670 3.184006 10.378219 6.752737 16 C 4.731874 6.421236 1.301992 8.887086 5.990478 17 C 6.044036 8.049848 2.304939 7.760183 7.362571 18 C 5.240725 7.353301 1.379461 6.863590 6.543678 19 C 8.176217 10.313207 6.484530 1.159410 9.028693 20 C 5.602906 7.831833 2.463160 5.388934 6.824064 21 C 6.481076 8.737604 3.725652 4.830380 7.664618 22 C 7.191620 9.445569 4.870672 3.507073 8.265012 23 C 7.126049 9.329356 5.081045 2.595480 8.100318 24 C 6.332586 8.481745 4.247837 3.512576 7.303174 25 C 5.520758 7.694004 2.868616 4.835137 6.624942 26 C 4.020078 4.286018 4.427350 11.329997 4.613406 27 C 4.367474 4.326767 5.198275 11.513502 4.690266 28 C 5.435881 4.868965 6.549637 12.830874 5.513888 29 C 6.128736 5.346942 7.216280 13.909850 6.198986 30 C 5.887202 5.310053 6.686339 13.767668 6.140753 31 C 4.901052 4.800310 5.354207 12.542275 5.397870 32 H 2.098536 2.150468 6.350364 9.572734 1.080565 33 H 3.232393 2.146981 6.115015 12.201141 3.146227 34 H 3.213298 4.941898 1.959069 8.144518 4.319575 35 H 5.104462 6.113404 3.317288 10.935494 6.144410 36 H 6.913357 8.948354 3.347100 7.714704 8.221347 37 H 6.839609 9.057730 4.063740 5.633728 8.051863 38 H 8.007243 10.247270 5.828154 3.485518 9.050928 39 H 6.602130 8.629294 4.888786 3.495482 7.446989 40 H 5.139710 7.192024 2.524039 5.650237 6.213084 41 H 4.152184 4.380286 4.950333 10.716530 4.480009 42 H 7.066448 6.056117 8.291369 14.913957 7.010045 43 H 6.684583 5.997954 7.442650 14.673289 6.917412 44 H 3.256949 3.977414 4.042933 10.886980 4.124202 45 H 2.505594 4.191826 2.731230 9.123604 3.742953 46 H 5.631967 6.881119 3.005210 9.656914 6.620148 47 H 6.647768 7.869908 3.485313 10.570601 7.721977 48 H 6.081137 6.861406 4.187279 11.337466 6.942683 11 12 13 14 15 11 C 0.000000 12 C 2.524882 0.000000 13 C 3.336517 1.553650 0.000000 14 C 4.761597 2.550679 1.564059 0.000000 15 C 5.833213 3.921448 2.559046 1.535448 0.000000 16 C 5.437642 2.966825 2.522021 1.506268 2.487479 17 C 7.214666 4.772817 4.812678 3.917017 4.685374 18 C 6.652547 4.353228 4.260842 3.669921 4.361345 19 C 10.303476 8.898059 8.901883 8.914291 9.279080 20 C 7.349335 5.317535 5.267653 4.932983 5.496466 21 C 8.317499 6.335548 6.496731 6.138550 6.788649 22 C 9.185661 7.409168 7.560586 7.335544 7.903523 23 C 9.188093 7.607132 7.598409 7.531815 7.944102 24 C 8.319107 6.783631 6.580638 6.592044 6.879360 25 C 7.356897 5.596897 5.331732 5.232203 5.568419 26 C 3.216621 2.511657 1.526229 2.537846 3.005627 27 C 3.581741 3.564481 2.532127 3.629576 3.684729 28 C 4.220786 4.699348 3.806062 4.780352 4.690625 29 C 4.542740 5.060354 4.349768 5.134258 5.133477 30 C 4.254774 4.381079 3.848746 4.428283 4.667163 31 C 3.598859 3.107208 2.563112 3.125055 3.630988 32 H 3.129403 4.455678 5.201654 6.626949 7.606570 33 H 1.080617 2.859796 3.521752 4.816438 5.830073 34 H 4.312564 2.637205 1.924810 2.509982 3.102303 35 H 4.889842 2.754590 2.166758 1.092557 2.155704 36 H 8.140843 5.731526 5.871858 4.953881 5.685213 37 H 8.556439 6.480337 6.782112 6.302631 7.068598 38 H 10.014039 8.261105 8.516768 8.265581 8.885048 39 H 8.571215 7.249232 6.927474 7.068531 7.216817 40 H 6.822361 5.130861 4.628264 4.609518 4.788116 41 H 3.867479 3.801189 2.722501 3.871271 3.834572 42 H 5.366441 6.104611 5.432563 6.186490 6.102518 43 H 4.920834 5.064049 4.697769 5.102348 5.380841 44 H 2.748294 1.090852 2.189058 2.815455 4.232942 45 H 3.312037 1.090562 2.180868 2.756396 4.192827 46 H 5.998508 4.213859 2.775629 2.167514 1.091830 47 H 6.795755 4.718204 3.511335 2.173376 1.092599 48 H 5.799695 4.243727 2.823455 2.173583 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432134 0.000000 18 C 2.226457 1.365915 0.000000 19 C 7.736657 6.614911 5.704189 0.000000 20 C 3.596194 2.537535 1.474751 4.229539 0.000000 21 C 4.716902 3.035940 2.503612 3.720543 1.399672 22 C 5.972812 4.412299 3.775578 2.454043 2.420650 23 C 6.317376 5.203630 4.268125 1.436077 2.793463 24 C 5.537550 4.937874 3.764240 2.455222 2.420203 25 C 4.154723 3.755391 2.486343 3.722137 1.399202 26 C 3.866768 6.243728 5.753771 10.277605 6.758435 27 C 4.884554 7.246217 6.565425 10.525900 7.379427 28 C 6.140568 8.539335 7.919390 11.863957 8.761335 29 C 6.585760 8.990310 8.556631 12.903706 9.549493 30 C 5.872720 8.208922 7.956432 12.710951 9.085014 31 C 4.525493 6.842702 6.598065 11.464808 7.750596 32 H 6.781106 7.970592 7.064097 8.827068 7.133281 33 H 5.701357 7.618618 7.189538 11.215556 8.037566 34 H 2.480650 4.224220 3.204162 7.087023 3.795388 35 H 2.119819 4.264482 4.328226 9.793991 5.699053 36 H 3.490870 1.079679 2.207526 6.609635 2.938115 37 H 4.822109 2.754913 2.728317 4.586044 2.159999 38 H 6.860600 5.079458 4.649708 2.673137 3.404055 39 H 6.179526 5.874509 4.633321 2.675213 3.403487 40 H 3.775363 4.020203 2.684485 4.596273 2.149502 41 H 4.907500 7.152378 6.297102 9.771769 6.924485 42 H 7.651414 10.058333 9.634841 13.923591 10.621890 43 H 6.514618 8.763970 8.652480 13.598795 9.855896 44 H 3.364461 5.102593 4.957139 9.798669 6.065028 45 H 2.570809 3.922427 3.502547 8.038310 4.420538 46 H 2.772194 4.811591 4.207475 8.594576 5.107383 47 H 2.697937 4.501337 4.415363 9.462525 5.608361 48 H 3.439997 5.716895 5.414362 10.254131 6.540874 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.407964 1.399195 0.000000 24 C 2.786976 2.424200 1.398637 0.000000 25 C 2.412838 2.787921 2.408540 1.386192 0.000000 26 C 8.012224 9.051843 9.013693 7.922025 6.717337 27 C 8.691804 9.597874 9.361422 8.157774 7.079091 28 C 10.075033 10.981748 10.723494 9.500228 8.445247 29 C 10.825030 11.831352 11.700497 10.533134 9.396905 30 C 10.295051 11.401325 11.432622 10.359279 9.134303 31 C 8.937275 10.067475 10.157878 9.134440 7.877660 32 H 7.881592 8.312387 8.043682 7.302807 6.817737 33 H 9.037459 9.991667 10.048851 9.158780 8.114161 34 H 5.110157 5.994129 5.834547 4.725707 3.548326 35 H 6.792575 8.061446 8.388311 7.536651 6.163814 36 H 2.942546 4.260901 5.270619 5.277139 4.277645 37 H 1.084654 2.134154 3.386339 3.871358 3.400255 38 H 2.147915 1.083964 2.155530 3.405478 3.871849 39 H 3.870974 3.405603 2.155020 1.084010 2.148121 40 H 3.393771 3.871501 3.392026 2.143651 1.083597 41 H 8.255803 9.047036 8.678534 7.422243 6.445197 42 H 11.903359 12.898727 12.740281 11.553504 10.438892 43 H 11.018356 12.176760 12.291876 11.265311 10.007742 44 H 7.000726 8.154279 8.478135 7.725771 6.500795 45 H 5.337331 6.428410 6.729629 6.029346 4.853887 46 H 6.466573 7.452830 7.323036 6.161459 4.930369 47 H 6.814965 7.970606 8.112044 7.137097 5.821754 48 H 7.846181 8.948352 8.941724 7.827588 6.545241 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406013 1.385563 0.000000 29 C 2.824023 2.428329 1.385195 0.000000 30 C 2.442483 2.786091 2.381855 1.390399 0.000000 31 C 1.394725 2.379159 2.721551 2.393588 1.384101 32 H 5.589064 5.529414 6.322673 7.096010 7.143574 33 H 3.023929 3.481636 3.856745 3.864457 3.446281 34 H 3.197614 3.607213 4.992048 5.876029 5.636001 35 H 2.754749 4.036716 4.995601 5.051216 4.095332 36 H 7.297085 8.321175 9.609045 10.029217 9.203124 37 H 8.305457 9.125342 10.493506 11.128555 10.474356 38 H 10.022326 10.612948 11.997429 12.816611 12.340868 39 H 8.153072 8.205198 9.495626 10.621767 10.589050 40 H 5.913870 6.161239 7.506092 8.507135 8.335611 41 H 2.145047 1.081617 2.146785 3.402982 3.867600 42 H 3.906971 3.403573 2.146336 1.083161 2.163028 43 H 3.409380 3.869058 3.378741 2.163090 1.083483 44 H 2.742151 3.978898 4.912315 4.969586 4.043389 45 H 3.460936 4.470429 5.690538 6.118231 5.425833 46 H 3.331633 3.679021 4.775323 5.482502 5.254805 47 H 4.013112 4.745593 5.672791 5.998538 5.435690 48 H 2.670719 3.206810 3.961870 4.279856 3.887025 31 32 33 34 35 31 C 0.000000 32 H 6.438920 0.000000 33 H 2.993278 4.160422 0.000000 34 H 4.436619 4.954789 4.880741 0.000000 35 H 2.819512 7.125715 4.742095 3.509218 0.000000 36 H 7.839615 8.780425 8.552077 5.263231 5.209894 37 H 9.095205 8.335327 9.213064 5.638806 6.803109 38 H 10.992805 9.054451 10.826028 7.013917 8.928827 39 H 9.439705 7.357164 9.434050 5.010302 8.075783 40 H 7.136359 6.473825 7.536238 2.774831 5.624346 41 H 3.366593 5.175855 4.048041 3.164127 4.519668 42 H 3.386871 7.860061 4.626670 6.928896 6.059217 43 H 2.134935 7.938722 3.983815 6.557830 4.567564 44 H 2.809551 5.158235 2.720042 3.624431 2.574114 45 H 4.109122 4.589380 3.806837 2.528414 3.065437 46 H 4.262154 7.366901 6.150244 2.671413 3.060870 47 H 4.440207 8.573016 6.761555 3.918606 2.517457 48 H 3.085359 7.838854 5.632986 3.763548 2.474231 36 37 38 39 40 36 H 0.000000 37 H 2.338800 0.000000 38 H 4.728133 2.459966 0.000000 39 H 6.287580 4.955310 4.299438 0.000000 40 H 4.742696 4.295624 4.955437 2.474554 0.000000 41 H 8.228149 8.801103 10.084410 7.367101 5.482726 42 H 11.093259 12.211682 13.888338 11.601792 9.529571 43 H 9.708678 11.113490 13.084243 11.547861 9.251012 44 H 5.993767 7.000100 8.950342 8.251933 6.081990 45 H 4.829030 5.437207 7.240116 6.606762 4.562756 46 H 5.822627 6.904560 8.480946 6.382277 4.040701 47 H 5.393283 7.007539 8.906329 7.547452 5.148625 48 H 6.714539 8.127000 9.939640 8.089720 5.701908 41 42 43 44 45 41 H 0.000000 42 H 4.287207 0.000000 43 H 4.950637 2.521031 0.000000 44 H 4.460711 5.966037 4.523685 0.000000 45 H 4.539386 7.173103 6.080156 1.773460 0.000000 46 H 3.517660 6.443737 6.090051 4.761242 4.402088 47 H 4.913293 6.919619 6.017453 4.918865 4.847681 48 H 3.563102 5.182350 4.586701 4.428743 4.751972 46 47 48 46 H 0.000000 47 H 1.776684 0.000000 48 H 1.773574 1.772008 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327175 0.0729603 0.0654623 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5538111680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5113616777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.002847 0.000164 0.000658 Rot= 1.000000 0.000012 -0.000032 0.000067 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3665 3557. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2713 2646. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776334 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 -0.000003693 -0.000008325 0.000017180 2 9 0.000021043 -0.000018271 -0.000018175 3 9 0.000055785 -0.000018052 -0.000023649 4 8 0.000073293 0.000000181 0.000042637 5 7 0.000165619 0.000081902 -0.000021456 6 7 -0.000018270 -0.000072022 0.000055908 7 7 0.000042224 0.000072573 -0.000051276 8 7 0.000080365 -0.000006149 -0.000018783 9 7 0.000104171 -0.000108059 -0.000066672 10 6 -0.000108434 -0.000024192 -0.000016578 11 6 -0.000015799 -0.000015442 -0.000021632 12 6 -0.000068901 -0.000002085 0.000029851 13 6 -0.000002789 0.000020563 -0.000019043 14 6 -0.000093373 -0.000019563 -0.000017540 15 6 0.000021595 0.000000742 -0.000015491 16 6 -0.000038159 0.000045202 0.000013426 17 6 -0.000002888 0.000017243 -0.000001532 18 6 -0.000024433 0.000004870 -0.000027532 19 6 -0.000203790 0.000203736 0.000158510 20 6 -0.000020440 0.000001464 -0.000007989 21 6 -0.000023045 0.000021965 0.000050944 22 6 -0.000018237 -0.000007966 0.000101665 23 6 0.000080897 -0.000082158 -0.000143776 24 6 0.000040136 -0.000021072 -0.000036998 25 6 0.000050632 -0.000010737 -0.000035443 26 6 -0.000002619 0.000029095 0.000025446 27 6 -0.000004816 0.000014665 -0.000004157 28 6 -0.000033031 0.000009115 0.000030875 29 6 -0.000032354 0.000006536 0.000011760 30 6 -0.000007151 0.000012778 -0.000019050 31 6 -0.000002841 -0.000005571 0.000008527 32 1 -0.000011624 -0.000008755 -0.000001534 33 1 0.000001173 -0.000000234 0.000023801 34 1 -0.000012078 -0.000043343 0.000003937 35 1 0.000001986 -0.000040366 0.000016657 36 1 -0.000008156 0.000003590 -0.000001540 37 1 0.000016762 -0.000018002 0.000008218 38 1 -0.000019351 0.000004687 -0.000006655 39 1 -0.000006702 0.000000139 -0.000022191 40 1 0.000007778 -0.000007412 0.000006944 41 1 0.000005175 -0.000015121 -0.000010233 42 1 -0.000007215 0.000006762 -0.000005717 43 1 0.000010812 0.000000954 -0.000005042 44 1 0.000035692 -0.000022231 0.000034174 45 1 -0.000019829 0.000003467 -0.000019218 46 1 -0.000008042 -0.000016516 -0.000002061 47 1 0.000011395 0.000024078 0.000000013 48 1 -0.000008470 0.000005333 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203790 RMS 0.000046930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000295770 RMS 0.000029908 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.83D-07 DEPred=-1.33D-06 R= 2.13D-01 Trust test= 2.13D-01 RLast= 1.05D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00288 0.00359 0.00730 0.00892 Eigenvalues --- 0.01093 0.01112 0.01243 0.01566 0.01618 Eigenvalues --- 0.01676 0.01734 0.01796 0.01954 0.02099 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02192 Eigenvalues --- 0.02202 0.02207 0.02211 0.02217 0.02221 Eigenvalues --- 0.02229 0.02242 0.02251 0.02256 0.02273 Eigenvalues --- 0.02278 0.02356 0.02404 0.02457 0.02526 Eigenvalues --- 0.02625 0.03009 0.04252 0.04538 0.05055 Eigenvalues --- 0.05335 0.05452 0.05583 0.05620 0.05864 Eigenvalues --- 0.06798 0.06904 0.07959 0.09459 0.12656 Eigenvalues --- 0.15427 0.15918 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16030 0.16078 0.16300 0.17791 Eigenvalues --- 0.18520 0.19088 0.20630 0.21976 0.22260 Eigenvalues --- 0.22390 0.22864 0.23295 0.23466 0.23637 Eigenvalues --- 0.24077 0.24352 0.24574 0.24891 0.24992 Eigenvalues --- 0.24997 0.25036 0.25175 0.25627 0.26115 Eigenvalues --- 0.26630 0.27819 0.28933 0.29142 0.30240 Eigenvalues --- 0.30863 0.32874 0.33312 0.34475 0.34530 Eigenvalues --- 0.34614 0.34634 0.34854 0.34943 0.35263 Eigenvalues --- 0.35398 0.35478 0.35505 0.35560 0.35569 Eigenvalues --- 0.35613 0.35811 0.35910 0.36045 0.36267 Eigenvalues --- 0.37002 0.38353 0.40277 0.41991 0.42587 Eigenvalues --- 0.43083 0.43412 0.44214 0.45849 0.46728 Eigenvalues --- 0.46808 0.46904 0.47095 0.47151 0.47595 Eigenvalues --- 0.47906 0.48205 0.48708 0.50179 0.51873 Eigenvalues --- 0.52286 0.53607 0.53998 0.55914 0.59566 Eigenvalues --- 0.63798 0.64748 1.28484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.69337979D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44079 0.38379 0.18407 -0.00501 -0.00363 Iteration 1 RMS(Cart)= 0.00114843 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27880 0.00000 0.00002 -0.00009 -0.00008 3.27872 R2 3.24821 -0.00002 -0.00003 0.00001 -0.00002 3.24819 R3 2.56246 -0.00003 -0.00008 0.00008 0.00000 2.56246 R4 2.53664 0.00006 0.00017 -0.00014 0.00003 2.53667 R5 2.64969 0.00008 0.00022 -0.00020 0.00002 2.64971 R6 1.83784 0.00002 0.00010 -0.00009 0.00002 1.83786 R7 2.55488 -0.00005 -0.00001 -0.00004 -0.00005 2.55483 R8 2.54316 0.00000 -0.00008 0.00009 0.00001 2.54317 R9 2.73145 0.00006 0.00011 -0.00005 0.00007 2.73151 R10 2.49402 -0.00001 -0.00003 0.00004 0.00001 2.49403 R11 2.56892 0.00005 0.00005 -0.00004 0.00001 2.56893 R12 2.49346 -0.00001 0.00005 -0.00006 0.00000 2.49345 R13 2.46041 0.00004 0.00000 0.00005 0.00005 2.46046 R14 2.60680 0.00001 0.00001 0.00000 0.00001 2.60681 R15 2.19097 0.00007 0.00002 -0.00001 0.00002 2.19098 R16 2.04197 -0.00001 -0.00002 0.00001 -0.00001 2.04196 R17 2.04207 -0.00002 -0.00002 0.00000 -0.00002 2.04205 R18 2.93597 0.00002 -0.00006 0.00010 0.00004 2.93601 R19 2.06141 -0.00005 -0.00005 0.00001 -0.00004 2.06137 R20 2.06086 -0.00002 -0.00002 0.00001 -0.00001 2.06085 R21 2.95564 0.00005 0.00000 0.00006 0.00006 2.95570 R22 2.88416 0.00002 -0.00008 0.00012 0.00005 2.88420 R23 2.90158 0.00000 0.00000 0.00001 0.00001 2.90159 R24 2.84643 -0.00002 -0.00002 0.00000 -0.00002 2.84641 R25 2.06463 -0.00003 -0.00001 -0.00003 -0.00004 2.06459 R26 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 R27 2.06471 -0.00002 0.00001 -0.00004 -0.00003 2.06468 R28 2.06416 0.00000 -0.00002 0.00003 0.00001 2.06417 R29 2.58121 0.00001 0.00000 0.00002 0.00002 2.58122 R30 2.04030 0.00000 -0.00001 0.00001 0.00001 2.04030 R31 2.78687 0.00002 0.00003 -0.00002 0.00001 2.78689 R32 2.71379 -0.00005 0.00000 -0.00005 -0.00005 2.71374 R33 2.64500 0.00007 0.00000 0.00006 0.00007 2.64507 R34 2.64411 0.00007 0.00000 0.00007 0.00007 2.64418 R35 2.61836 -0.00001 0.00006 -0.00009 -0.00003 2.61833 R36 2.04970 -0.00002 -0.00002 0.00000 -0.00002 2.04968 R37 2.64410 0.00005 -0.00003 0.00009 0.00006 2.64416 R38 2.04840 0.00000 -0.00002 0.00003 0.00000 2.04840 R39 2.64304 0.00005 0.00001 0.00003 0.00004 2.64308 R40 2.61952 -0.00001 0.00004 -0.00006 -0.00002 2.61950 R41 2.04848 0.00000 -0.00003 0.00004 0.00001 2.04849 R42 2.04770 -0.00001 -0.00001 0.00000 -0.00001 2.04770 R43 2.63338 0.00001 0.00002 -0.00002 0.00000 2.63337 R44 2.63565 0.00000 0.00000 0.00001 0.00001 2.63566 R45 2.61833 0.00000 -0.00005 0.00007 0.00002 2.61835 R46 2.04396 0.00001 0.00001 0.00000 0.00001 2.04397 R47 2.61764 0.00002 -0.00001 0.00002 0.00001 2.61765 R48 2.62747 -0.00002 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00001 0.00000 0.00001 0.00001 2.04688 R50 2.61557 0.00001 0.00003 -0.00004 -0.00001 2.61557 R51 2.04749 -0.00001 -0.00001 0.00000 0.00000 2.04748 A1 1.56246 -0.00001 -0.00006 0.00008 0.00002 1.56248 A2 1.86583 0.00002 0.00002 -0.00003 -0.00002 1.86581 A3 1.91264 0.00007 0.00016 -0.00008 0.00008 1.91271 A4 2.10809 -0.00005 -0.00016 0.00022 0.00006 2.10815 A5 2.26022 -0.00002 -0.00003 -0.00008 -0.00010 2.26012 A6 1.78700 -0.00008 -0.00025 0.00015 -0.00009 1.78691 A7 1.78538 -0.00007 -0.00022 0.00016 -0.00006 1.78531 A8 1.95879 -0.00004 -0.00002 -0.00005 -0.00006 1.95873 A9 2.01055 0.00008 0.00027 -0.00018 0.00009 2.01064 A10 2.12228 -0.00005 -0.00013 0.00005 -0.00008 2.12220 A11 2.15034 -0.00003 -0.00014 0.00013 -0.00001 2.15032 A12 1.92918 0.00000 0.00003 -0.00005 -0.00001 1.92917 A13 2.14418 -0.00001 0.00002 -0.00001 0.00000 2.14419 A14 2.20981 0.00001 -0.00005 0.00006 0.00001 2.20982 A15 1.95484 -0.00003 -0.00008 0.00012 0.00004 1.95489 A16 1.90506 0.00000 -0.00015 0.00013 -0.00001 1.90505 A17 1.85640 0.00003 0.00001 0.00009 0.00009 1.85649 A18 1.92894 0.00003 0.00013 -0.00006 0.00007 1.92901 A19 1.91799 -0.00001 0.00005 -0.00015 -0.00011 1.91788 A20 1.89852 -0.00002 0.00004 -0.00013 -0.00009 1.89844 A21 1.91614 -0.00001 -0.00011 0.00004 -0.00008 1.91606 A22 1.92929 0.00000 0.00005 -0.00006 0.00000 1.92929 A23 1.86731 0.00001 0.00003 0.00001 0.00004 1.86735 A24 1.91628 0.00000 -0.00007 0.00008 0.00001 1.91629 A25 1.90715 0.00000 0.00003 0.00004 0.00006 1.90721 A26 1.92703 0.00001 0.00008 -0.00011 -0.00003 1.92700 A27 1.94258 0.00001 0.00015 -0.00019 -0.00004 1.94254 A28 1.92754 -0.00007 -0.00002 -0.00019 -0.00021 1.92733 A29 1.88458 0.00004 -0.00001 0.00014 0.00013 1.88471 A30 1.91505 0.00006 -0.00006 0.00018 0.00012 1.91517 A31 1.90350 -0.00003 -0.00001 -0.00001 -0.00002 1.90348 A32 1.88944 0.00000 -0.00006 0.00009 0.00002 1.88946 A33 1.92039 0.00003 0.00017 -0.00014 0.00003 1.92042 A34 1.92768 -0.00002 -0.00009 0.00003 -0.00005 1.92763 A35 1.92828 -0.00001 -0.00003 0.00004 0.00001 1.92828 A36 1.89974 0.00000 -0.00004 0.00002 -0.00001 1.89973 A37 1.89523 0.00000 0.00005 -0.00003 0.00002 1.89525 A38 1.89180 0.00000 -0.00007 0.00007 0.00000 1.89180 A39 1.98436 0.00003 0.00005 -0.00001 0.00004 1.98440 A40 2.14245 0.00002 -0.00017 0.00039 0.00022 2.14267 A41 2.15630 -0.00004 0.00011 -0.00036 -0.00025 2.15605 A42 1.92608 0.00001 0.00009 -0.00011 -0.00003 1.92605 A43 2.11166 -0.00001 -0.00005 0.00000 -0.00005 2.11161 A44 2.24519 0.00001 -0.00004 0.00013 0.00008 2.24528 A45 1.99297 0.00002 -0.00005 0.00009 0.00003 1.99300 A46 2.08167 0.00000 0.00005 -0.00007 -0.00002 2.08165 A47 2.20848 -0.00001 0.00001 -0.00002 -0.00001 2.20847 A48 2.11407 -0.00001 -0.00003 0.00002 -0.00001 2.11406 A49 2.09042 -0.00001 0.00003 -0.00005 -0.00002 2.09039 A50 2.07870 0.00002 0.00000 0.00003 0.00003 2.07873 A51 2.10673 0.00000 0.00000 -0.00001 -0.00001 2.10672 A52 2.09892 0.00002 0.00000 0.00006 0.00007 2.09898 A53 2.07736 -0.00002 -0.00001 -0.00005 -0.00006 2.07730 A54 2.08905 -0.00003 -0.00004 -0.00001 -0.00005 2.08900 A55 2.10087 -0.00001 -0.00002 -0.00001 -0.00003 2.10084 A56 2.09322 0.00004 0.00006 0.00002 0.00008 2.09330 A57 2.09236 -0.00009 -0.00006 -0.00004 -0.00010 2.09226 A58 2.09470 0.00003 -0.00001 0.00003 0.00002 2.09472 A59 2.09612 0.00006 0.00007 0.00001 0.00008 2.09620 A60 2.08981 -0.00003 -0.00006 0.00001 -0.00005 2.08976 A61 2.09314 0.00004 0.00007 0.00001 0.00008 2.09322 A62 2.10023 -0.00001 -0.00001 -0.00002 -0.00003 2.10020 A63 2.10590 -0.00001 0.00002 -0.00003 -0.00001 2.10589 A64 2.08386 0.00001 0.00002 0.00003 0.00005 2.08391 A65 2.09342 -0.00001 -0.00004 0.00000 -0.00004 2.09338 A66 2.09808 0.00001 -0.00001 0.00003 0.00002 2.09809 A67 2.14010 0.00001 0.00002 -0.00001 0.00002 2.14012 A68 2.04449 -0.00002 -0.00001 -0.00002 -0.00003 2.04446 A69 2.09332 0.00001 -0.00001 0.00002 0.00000 2.09332 A70 2.08758 0.00001 0.00007 -0.00006 0.00001 2.08759 A71 2.10226 -0.00001 -0.00006 0.00004 -0.00001 2.10224 A72 2.07077 -0.00001 -0.00006 0.00004 -0.00002 2.07075 A73 2.07569 0.00001 0.00000 0.00002 0.00002 2.07571 A74 2.13672 0.00000 0.00006 -0.00005 0.00000 2.13673 A75 2.06328 0.00000 -0.00004 0.00004 0.00000 2.06328 A76 2.09993 0.00001 0.00009 -0.00007 0.00002 2.09995 A77 2.11997 -0.00001 -0.00005 0.00003 -0.00002 2.11996 A78 2.08120 -0.00001 0.00001 -0.00002 -0.00001 2.08119 A79 2.11962 -0.00001 -0.00006 0.00005 -0.00001 2.11961 A80 2.08236 0.00001 0.00005 -0.00003 0.00002 2.08238 A81 2.08472 -0.00001 -0.00001 -0.00001 -0.00002 2.08471 A82 2.05106 -0.00001 0.00001 -0.00002 -0.00001 2.05104 A83 2.14736 0.00002 0.00000 0.00003 0.00003 2.14739 A84 3.13681 0.00030 0.00263 0.00201 0.00464 3.14145 A85 3.14204 0.00010 0.00135 -0.00047 0.00088 3.14292 D1 -0.00054 0.00000 0.00040 -0.00104 -0.00065 -0.00119 D2 3.12825 0.00001 -0.00021 0.00029 0.00008 3.12833 D3 0.00846 0.00000 -0.00043 0.00104 0.00061 0.00907 D4 -3.11084 0.00000 -0.00030 0.00056 0.00026 -3.11057 D5 1.21950 0.00002 0.00009 0.00133 0.00142 1.22092 D6 -0.89713 0.00003 0.00022 0.00124 0.00146 -0.89567 D7 -2.99602 0.00002 0.00007 0.00140 0.00147 -2.99455 D8 0.00635 0.00000 0.00002 0.00009 0.00011 0.00646 D9 3.08261 0.00001 -0.00041 0.00100 0.00059 3.08320 D10 -0.00800 0.00000 -0.00006 0.00000 -0.00006 -0.00805 D11 3.13782 0.00001 0.00027 -0.00025 0.00002 3.13784 D12 -3.07684 0.00000 0.00042 -0.00102 -0.00060 -3.07743 D13 0.06898 0.00001 0.00076 -0.00127 -0.00051 0.06846 D14 -1.60352 0.00001 -0.00019 0.00084 0.00065 -1.60287 D15 2.53774 0.00000 -0.00020 0.00074 0.00055 2.53829 D16 0.49219 0.00000 -0.00017 0.00078 0.00061 0.49280 D17 1.45827 0.00001 -0.00071 0.00195 0.00124 1.45951 D18 -0.68365 0.00000 -0.00072 0.00185 0.00114 -0.68252 D19 -2.72920 0.00001 -0.00069 0.00189 0.00120 -2.72800 D20 -0.00290 0.00000 0.00002 -0.00016 -0.00014 -0.00304 D21 3.13178 0.00000 0.00001 0.00002 0.00003 3.13180 D22 -0.00167 0.00000 -0.00006 0.00016 0.00010 -0.00156 D23 -3.13622 0.00000 -0.00004 -0.00002 -0.00006 -3.13629 D24 0.00571 0.00000 0.00007 -0.00009 -0.00002 0.00569 D25 -3.14030 -0.00001 -0.00028 0.00017 -0.00011 -3.14041 D26 -0.00756 0.00000 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0.00028 -0.00001 1.04625 D45 1.03109 -0.00001 -0.00025 0.00021 -0.00004 1.03105 D46 -3.12046 0.00002 -0.00024 0.00017 -0.00006 -3.12052 D47 -1.05762 0.00000 -0.00033 0.00025 -0.00007 -1.05770 D48 -0.03398 0.00000 -0.00028 0.00003 -0.00025 -0.03424 D49 -3.14003 -0.00001 -0.00030 -0.00023 -0.00052 -3.14055 D50 2.03952 -0.00001 -0.00039 0.00010 -0.00029 2.03923 D51 -1.06653 -0.00001 -0.00040 -0.00016 -0.00056 -1.06708 D52 -2.13432 0.00000 -0.00041 0.00015 -0.00026 -2.13458 D53 1.04282 -0.00001 -0.00042 -0.00010 -0.00053 1.04229 D54 1.00206 -0.00002 0.00027 -0.00018 0.00009 1.00215 D55 3.09980 -0.00002 0.00028 -0.00022 0.00006 3.09986 D56 -1.09045 -0.00003 0.00011 -0.00007 0.00004 -1.09041 D57 -1.13679 0.00003 0.00023 0.00007 0.00030 -1.13649 D58 0.96095 0.00003 0.00024 0.00003 0.00027 0.96122 D59 3.05388 0.00001 0.00007 0.00017 0.00025 3.05413 D60 3.07950 0.00001 0.00035 -0.00013 0.00021 3.07971 D61 -1.10594 0.00001 0.00036 -0.00017 0.00019 -1.10576 D62 0.98699 0.00000 0.00019 -0.00003 0.00016 0.98715 D63 2.36735 0.00000 0.00208 -0.00341 -0.00133 2.36602 D64 -0.78831 0.00001 0.00141 -0.00194 -0.00053 -0.78884 D65 -1.76809 0.00000 0.00222 -0.00366 -0.00144 -1.76953 D66 1.35944 0.00000 0.00155 -0.00219 -0.00064 1.35880 D67 0.30749 0.00000 0.00213 -0.00352 -0.00139 0.30610 D68 -2.84817 0.00000 0.00147 -0.00205 -0.00058 -2.84875 D69 -0.01460 0.00000 0.00039 -0.00087 -0.00048 -0.01509 D70 3.13935 0.00000 0.00014 -0.00049 -0.00035 3.13901 D71 3.10252 0.00000 0.00024 -0.00034 -0.00010 3.10242 D72 -0.02671 0.00000 0.00000 0.00004 0.00004 -0.02667 D73 2.82936 0.00000 -0.00057 0.00119 0.00061 2.82997 D74 -0.31131 0.00000 -0.00052 0.00114 0.00063 -0.31069 D75 -0.32516 0.00001 -0.00032 0.00079 0.00047 -0.32469 D76 2.81735 0.00001 -0.00026 0.00074 0.00048 2.81783 D77 3.12987 0.00000 0.00009 -0.00008 0.00001 3.12989 D78 -0.03208 0.00000 0.00013 -0.00004 0.00009 -0.03199 D79 -0.01263 0.00000 0.00004 -0.00004 0.00000 -0.01263 D80 3.10860 0.00000 0.00008 0.00000 0.00007 3.10868 D81 -3.13346 0.00000 -0.00009 0.00006 -0.00002 -3.13349 D82 0.00278 0.00000 -0.00009 0.00005 -0.00004 0.00274 D83 0.00903 0.00000 -0.00003 0.00002 -0.00001 0.00902 D84 -3.13791 0.00000 -0.00003 0.00000 -0.00003 -3.13794 D85 0.00725 0.00000 0.00001 0.00001 0.00002 0.00727 D86 3.13874 0.00000 -0.00002 0.00007 0.00004 3.13878 D87 -3.11423 0.00000 -0.00002 -0.00003 -0.00005 -3.11428 D88 0.01726 0.00000 -0.00006 0.00003 -0.00003 0.01723 D89 3.13990 -0.00001 -0.00015 0.00012 -0.00003 3.13987 D90 0.00184 0.00000 -0.00007 0.00004 -0.00003 0.00181 D91 0.00836 -0.00001 -0.00011 0.00006 -0.00005 0.00831 D92 -3.12970 0.00000 -0.00003 -0.00002 -0.00005 -3.12975 D93 3.13974 0.00001 0.00016 -0.00013 0.00002 3.13976 D94 0.00054 0.00000 0.00012 -0.00009 0.00003 0.00057 D95 -0.00539 0.00000 0.00008 -0.00005 0.00002 -0.00537 D96 3.13860 0.00000 0.00004 -0.00001 0.00003 3.13863 D97 -0.00011 0.00000 -0.00003 0.00002 0.00000 -0.00012 D98 -3.13633 0.00000 -0.00002 0.00004 0.00002 -3.13631 D99 3.13908 0.00000 0.00001 -0.00002 -0.00001 3.13907 D100 0.00286 0.00000 0.00001 0.00000 0.00001 0.00287 D101 -3.10717 0.00000 0.00000 -0.00013 -0.00013 -3.10730 D102 0.02512 0.00000 0.00013 -0.00020 -0.00007 0.02505 D103 0.00078 0.00000 0.00001 0.00011 0.00012 0.00090 D104 3.13307 0.00001 0.00014 0.00004 0.00018 3.13325 D105 -0.02547 0.00000 -0.00023 0.00043 0.00019 -0.02528 D106 3.10530 0.00000 0.00008 0.00005 0.00013 3.10543 D107 -3.13254 -0.00001 -0.00025 0.00018 -0.00007 -3.13261 D108 -0.00177 0.00000 0.00007 -0.00020 -0.00013 -0.00191 D109 3.14045 0.00000 0.00000 -0.00004 -0.00004 3.14042 D110 0.00079 0.00000 -0.00009 0.00005 -0.00004 0.00075 D111 0.00824 -0.00001 -0.00014 0.00004 -0.00010 0.00814 D112 -3.13142 -0.00001 -0.00023 0.00012 -0.00011 -3.13153 D113 -3.14106 0.00000 0.00001 -0.00005 -0.00004 -3.14110 D114 -0.00078 0.00000 -0.00002 0.00003 0.00001 -0.00077 D115 -0.00140 0.00000 0.00010 -0.00013 -0.00004 -0.00144 D116 3.13887 0.00000 0.00007 -0.00006 0.00002 3.13889 D117 0.00042 0.00000 -0.00002 0.00005 0.00003 0.00045 D118 3.14132 0.00000 0.00000 0.00004 0.00004 3.14135 D119 -3.13984 0.00000 0.00000 -0.00002 -0.00002 -3.13986 D120 0.00106 0.00000 0.00002 -0.00004 -0.00002 0.00104 D121 3.13215 0.00001 0.00025 -0.00025 -0.00001 3.13214 D122 0.00118 0.00000 -0.00006 0.00011 0.00005 0.00124 D123 -0.00876 0.00001 0.00023 -0.00024 -0.00001 -0.00877 D124 -3.13973 0.00000 -0.00008 0.00013 0.00005 -3.13968 Item Value Threshold Converged? Maximum Force 0.000296 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.009518 0.000006 NO RMS Displacement 0.001148 0.000004 NO Predicted change in Energy=-8.849477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990211 7.923901 6.668260 2 9 0 -2.027237 10.803397 2.836878 3 9 0 2.391467 9.500674 -0.017851 4 8 0 1.074620 8.397555 4.448020 5 7 0 1.120286 11.156067 5.092269 6 7 0 2.130385 10.892805 5.951443 7 7 0 2.733999 12.507802 4.486803 8 7 0 -0.506617 7.358907 6.483985 9 7 0 3.783295 4.286483 11.990355 10 6 0 3.069522 11.727997 5.548568 11 6 0 1.501738 12.113864 4.227250 12 6 0 -0.106849 10.393526 5.137079 13 6 0 -0.066161 9.168380 4.182481 14 6 0 -1.361993 8.311639 4.364681 15 6 0 -1.361963 7.094349 3.428826 16 6 0 -1.493268 7.854336 5.793825 17 6 0 -2.206816 7.237458 8.035589 18 6 0 -0.887530 7.011272 7.763428 19 6 0 2.994856 4.750700 11.278233 20 6 0 0.112566 6.436760 8.682477 21 6 0 -0.105224 6.411776 10.064912 22 6 0 0.834213 5.857392 10.919250 23 6 0 2.017496 5.324352 10.396228 24 6 0 2.250761 5.353542 9.017468 25 6 0 1.302359 5.906719 8.171284 26 6 0 0.050913 9.656426 2.741108 27 6 0 1.176552 9.340165 1.982939 28 6 0 1.295714 9.820183 0.688647 29 6 0 0.328006 10.617720 0.100209 30 6 0 -0.800604 10.940034 0.845559 31 6 0 -0.917732 10.458334 2.137834 32 1 0 4.029418 11.781151 6.041909 33 1 0 0.857599 12.486383 3.443650 34 1 0 0.936630 7.977347 5.314187 35 1 0 -2.220687 8.944083 4.127416 36 1 0 -2.754898 7.023198 8.940802 37 1 0 -1.006956 6.844884 10.484138 38 1 0 0.661114 5.843281 11.989213 39 1 0 3.169667 4.942280 8.615514 40 1 0 1.477435 5.926659 7.102114 41 1 0 1.956379 8.727138 2.414181 42 1 0 0.457403 10.976378 -0.913627 43 1 0 -1.589554 11.560248 0.437119 44 1 0 -0.943473 11.046745 4.885529 45 1 0 -0.222051 10.056901 6.167963 46 1 0 -0.475366 6.483399 3.609901 47 1 0 -2.251986 6.483430 3.597266 48 1 0 -1.356581 7.414987 2.384650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.888589 0.000000 3 F 8.726555 5.419549 0.000000 4 O 4.655821 4.243274 4.784868 0.000000 5 N 5.461395 3.888195 5.519924 2.833114 0.000000 6 N 5.962275 5.195606 6.135036 3.098579 1.351957 7 N 7.650979 5.319456 5.426975 4.432739 2.190398 8 N 2.553706 5.241964 7.433702 2.779254 4.359142 9 N 9.350716 12.649845 13.165180 9.006922 10.092888 10 C 7.241908 5.846802 6.033718 4.035181 2.082027 11 C 6.609987 4.012994 5.063721 3.747282 1.345785 12 C 4.093573 3.024369 5.797592 2.419622 1.445453 13 C 4.034587 2.886129 4.877822 1.402165 2.487221 14 C 2.847439 2.997597 5.891422 2.439551 3.844718 15 C 3.719312 3.814450 5.635444 2.945173 5.042436 16 C 1.735026 4.210180 7.181725 2.949632 4.268990 17 C 1.718866 6.306724 9.545902 4.998430 5.923533 18 C 2.540384 6.320605 8.803253 4.094355 5.324073 19 C 8.194027 11.537462 12.268979 7.977384 9.099939 20 C 3.986965 7.603769 9.501404 4.764545 6.014729 21 C 4.706052 8.673232 10.836830 6.073288 6.981215 22 C 6.080099 9.898263 11.632658 6.956079 7.881086 23 C 6.762583 10.174653 11.226511 6.761269 7.933844 24 C 6.292321 9.284496 9.942610 5.615084 7.096088 25 C 4.975366 7.969916 9.009141 4.485401 6.088444 26 C 5.260476 2.375589 3.621368 2.355055 2.986711 27 C 6.428059 3.624158 2.346262 2.641122 3.601194 28 C 7.597422 4.077206 1.342349 4.025623 4.605133 29 C 7.836231 3.615384 2.349383 4.938626 5.083128 30 C 6.913413 2.342786 3.606460 4.791491 4.665943 31 C 5.589569 1.355998 4.063852 3.681473 3.656369 32 H 8.034046 6.921799 6.678635 4.766554 3.123395 33 H 6.783804 3.394538 4.821743 4.215966 2.134640 34 H 4.154089 4.786243 5.733036 0.972553 3.191746 35 H 2.844086 2.271555 6.226154 3.355671 4.121397 36 H 2.455827 7.216460 10.624520 6.061283 6.849005 37 H 4.433791 8.671297 11.353162 6.571032 7.223830 38 H 6.780390 10.751521 12.670447 7.972759 8.718049 39 H 7.115192 9.734122 9.793852 5.804838 7.431310 40 H 4.912949 7.365971 8.018911 3.648533 5.613710 41 H 6.573517 4.512064 2.588907 2.241121 3.710917 42 H 8.870664 4.502182 2.592436 5.981517 6.045038 43 H 7.349284 2.554062 4.505261 5.760884 5.401575 44 H 4.137562 2.330394 6.128238 3.358917 2.076967 45 H 3.530254 3.861616 6.738261 2.719005 2.041361 46 H 4.213437 4.654917 5.521165 2.601710 5.155322 47 H 3.471446 4.392131 6.613206 3.931153 5.953217 48 H 4.612706 3.483620 4.916296 3.336717 5.240396 6 7 8 9 10 6 N 0.000000 7 N 2.262241 0.000000 8 N 4.441376 6.403237 0.000000 9 N 9.101871 11.180089 7.626483 0.000000 10 C 1.319785 1.359418 5.723000 9.868243 0.000000 11 C 2.204319 1.319478 5.633468 11.257850 2.086318 12 C 2.432628 3.600477 3.344082 9.969783 3.469794 13 C 3.305704 4.368666 2.960594 9.980688 4.272042 14 C 4.623519 5.865138 2.476048 10.041253 5.719389 15 C 5.743550 6.870349 3.183646 10.375816 6.752930 16 C 4.731596 6.421280 1.302018 8.886432 5.990363 17 C 6.042891 8.048730 2.304973 7.760790 7.361383 18 C 5.239981 7.352795 1.379464 6.863526 6.543040 19 C 8.176029 10.313302 6.484433 1.159419 9.028694 20 C 5.602364 7.831548 2.463151 5.388877 6.823648 21 C 6.480602 8.737164 3.725750 4.831643 7.664110 22 C 7.191283 9.445291 4.870724 3.508861 8.264674 23 C 7.125765 9.329343 5.080965 2.595469 8.100200 24 C 6.332332 8.481973 4.247724 3.510745 7.303240 25 C 5.520361 7.694108 2.868488 4.833788 6.624862 26 C 4.019837 4.286811 4.427026 11.327644 4.613593 27 C 4.366865 4.327689 5.197870 11.510133 4.690286 28 C 5.435459 4.870108 6.549215 12.827256 5.514071 29 C 6.128718 5.348216 7.215889 13.906802 6.199455 30 C 5.887527 5.311305 6.686011 13.765476 6.141421 31 C 4.901367 4.801366 5.353923 12.540477 5.398458 32 H 2.098493 2.150462 6.350378 9.571553 1.080561 33 H 3.232414 2.146976 6.115205 12.200173 3.146178 34 H 3.214194 4.943695 1.958024 8.142309 4.321058 35 H 5.104549 6.113768 3.317263 10.934662 6.144604 36 H 6.912027 8.946898 3.347151 7.716044 8.219870 37 H 6.839145 9.057120 4.063962 5.635655 8.051231 38 H 8.006942 10.246894 5.828229 3.488788 9.050537 39 H 6.601979 8.629785 4.888616 3.492300 7.447291 40 H 5.139357 7.192374 2.523862 5.648192 6.213193 41 H 4.151218 4.381081 4.949920 10.712616 4.479802 42 H 7.066473 6.057457 8.290965 14.910701 7.010568 43 H 6.685147 5.999242 7.442352 14.671483 6.918240 44 H 3.257065 3.977118 4.043025 10.886782 4.124058 45 H 2.505907 4.191831 2.731304 9.123637 3.743083 46 H 5.631662 6.882035 3.004638 9.653737 6.620458 47 H 6.647549 7.870475 3.485099 10.568591 7.722144 48 H 6.080803 6.862117 4.186899 11.334700 6.942825 11 12 13 14 15 11 C 0.000000 12 C 2.524857 0.000000 13 C 3.337093 1.553672 0.000000 14 C 4.762012 2.550733 1.564091 0.000000 15 C 5.833850 3.921481 2.559044 1.535455 0.000000 16 C 5.437628 2.966641 2.521860 1.506257 2.487577 17 C 7.213609 4.772000 4.812204 3.917034 4.685778 18 C 6.652038 4.352794 4.260393 3.669816 4.361280 19 C 10.303492 8.898080 8.901428 8.914012 9.278348 20 C 7.349038 5.317329 5.267225 4.932835 5.496136 21 C 8.317117 6.335446 6.496414 6.138533 6.788441 22 C 9.185418 7.409157 7.560250 7.335463 7.903145 23 C 9.188023 7.607103 7.597949 7.531559 7.943445 24 C 8.319205 6.783596 6.580138 6.591718 6.878597 25 C 7.356889 5.596759 5.331214 5.231887 5.567763 26 C 3.217533 2.511749 1.526254 2.537862 3.005564 27 C 3.582748 3.564447 2.532159 3.629706 3.684880 28 C 4.221982 4.699410 3.806104 4.780412 4.690629 29 C 4.544069 5.060576 4.349816 5.134182 5.133209 30 C 4.256112 4.381451 3.848793 4.428074 4.666657 31 C 3.600039 3.107604 2.563149 3.124822 3.630482 32 H 3.129354 4.455662 5.201713 6.627060 7.606663 33 H 1.080608 2.859705 3.522548 4.816987 5.831013 34 H 4.314111 2.637828 1.924814 2.509378 3.101258 35 H 4.890187 2.754745 2.166869 1.092536 2.155678 36 H 8.139497 5.730583 5.871349 4.953902 5.685702 37 H 8.555954 6.480285 6.781933 6.302791 7.068641 38 H 10.013737 8.261128 8.516471 8.265545 8.884719 39 H 8.571491 7.249217 6.926925 7.068104 7.215871 40 H 6.822532 5.130713 4.627710 4.609123 4.787350 41 H 3.868311 3.801044 2.722544 3.871522 3.834958 42 H 5.367786 6.104846 5.432614 6.186402 6.102225 43 H 4.922161 5.064512 4.697818 5.102057 5.380183 44 H 2.747932 1.090831 2.189111 2.815536 4.233031 45 H 3.311935 1.090555 2.180805 2.756307 4.192730 46 H 5.999350 4.213926 2.775684 2.167548 1.091835 47 H 6.796257 4.718208 3.511305 2.173330 1.092581 48 H 5.800398 4.243748 2.823432 2.173600 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.432117 0.000000 18 C 2.226435 1.365923 0.000000 19 C 7.736572 6.614839 5.704118 0.000000 20 C 3.596184 2.537542 1.474757 4.229460 0.000000 21 C 4.716973 3.035885 2.503643 3.720458 1.399708 22 C 5.972850 4.412249 3.775586 2.453979 2.420660 23 C 6.317309 5.203595 4.268080 1.436051 2.793412 24 C 5.537472 4.937937 3.764247 2.455230 2.420218 25 C 4.154643 3.755475 2.486363 3.722103 1.399238 26 C 3.866666 6.243419 5.753366 10.276937 6.757952 27 C 4.884514 7.245904 6.564924 10.524823 7.378728 28 C 6.140506 8.539072 7.918906 11.862802 8.760635 29 C 6.585635 8.990092 8.556222 12.902799 9.548936 30 C 5.872533 8.208716 7.956107 12.710391 9.084638 31 C 4.525297 6.842462 6.597762 11.464394 7.750286 32 H 6.780965 7.969349 7.063410 8.827041 7.132801 33 H 5.701382 7.617595 7.189075 11.215585 8.037308 34 H 2.479837 4.223117 3.203068 7.086423 3.794453 35 H 2.119812 4.264572 4.328239 9.793902 5.699063 36 H 3.490840 1.079682 2.207581 6.609651 2.938195 37 H 4.822295 2.754845 2.728408 4.585923 2.160065 38 H 6.860651 5.079359 4.649705 2.673122 3.404059 39 H 6.179398 5.874583 4.633317 2.675320 3.403501 40 H 3.775266 4.020358 2.684545 4.596239 2.149562 41 H 4.907529 7.152032 6.296544 9.770460 6.923656 42 H 7.651286 10.058134 9.634428 13.922614 10.621312 43 H 6.514396 8.763805 8.652215 13.598401 9.855622 44 H 3.364335 5.101919 4.956861 9.798840 6.064981 45 H 2.570460 3.921297 3.502032 8.038601 4.420426 46 H 2.772205 4.811782 4.207175 8.593486 5.106747 47 H 2.698130 4.502145 4.415570 9.461974 5.608267 48 H 3.440085 5.717301 5.414263 10.253255 6.540485 21 22 23 24 25 21 C 0.000000 22 C 1.385560 0.000000 23 C 2.407945 1.399229 0.000000 24 C 2.787052 2.424303 1.398658 0.000000 25 C 2.412923 2.787994 2.408515 1.386181 0.000000 26 C 8.011881 9.051421 9.013055 7.921289 6.716639 27 C 8.691185 9.597111 9.360414 8.156695 7.078135 28 C 10.074434 10.980981 10.722434 9.499066 8.444235 29 C 10.824646 11.830833 11.699663 10.532144 9.396018 30 C 10.294909 11.401102 11.432097 10.358562 9.133617 31 C 8.937191 10.067336 10.157480 9.133871 7.877089 32 H 7.880990 8.311962 8.043518 7.302857 6.817628 33 H 9.037090 9.991430 10.048800 9.158917 8.114205 34 H 5.109390 5.993449 5.833849 4.724995 3.547431 35 H 6.792763 8.061581 8.388244 7.536473 6.163627 36 H 2.942488 4.260877 5.270681 5.277333 4.277852 37 H 1.084645 2.134097 3.386304 3.871427 3.400350 38 H 2.147881 1.083966 2.155612 3.405597 3.871924 39 H 3.871057 3.405727 2.155092 1.084016 2.148097 40 H 3.393865 3.871571 3.391995 2.143613 1.083594 41 H 8.254986 9.046043 8.677312 7.420997 6.444125 42 H 11.902961 12.898178 12.739392 11.552448 10.437960 43 H 11.018367 12.176711 12.291503 11.264706 10.007141 44 H 7.000829 8.154468 8.478261 7.725840 6.500755 45 H 5.337302 6.428553 6.729845 6.029598 4.853981 46 H 6.466012 7.452078 7.322020 6.160367 4.929410 47 H 6.814996 7.970445 8.111585 7.136523 5.821306 48 H 7.845939 8.947909 8.940947 7.826668 6.544461 26 27 28 29 30 26 C 0.000000 27 C 1.393522 0.000000 28 C 2.406022 1.385572 0.000000 29 C 2.824042 2.428343 1.385201 0.000000 30 C 2.442506 2.786101 2.381856 1.390394 0.000000 31 C 1.394730 2.379143 2.721530 2.393571 1.384098 32 H 5.589119 5.529240 6.322654 7.096325 7.144134 33 H 3.025387 3.483403 3.858835 3.866648 3.448319 34 H 3.197582 3.607221 4.992054 5.876015 5.635967 35 H 2.754896 4.036941 4.995774 5.051267 4.095246 36 H 7.296758 8.320847 9.608780 10.029007 9.202925 37 H 8.305322 9.124939 10.493157 11.128450 10.474494 38 H 10.021969 10.612228 11.996719 12.816187 12.340766 39 H 8.152204 8.203958 9.494254 10.620549 10.588120 40 H 5.913078 6.160235 7.505005 8.506110 8.334738 41 H 2.145054 1.081620 2.146787 3.402994 3.867614 42 H 3.906993 3.403596 2.146354 1.083163 2.163016 43 H 3.409404 3.869066 3.378737 2.163078 1.083481 44 H 2.742323 3.978938 4.912457 4.969911 4.043903 45 H 3.460958 4.470372 5.690567 6.118392 5.426106 46 H 3.331646 3.679259 4.775414 5.482331 5.254423 47 H 4.013010 4.745720 5.672756 5.998176 5.435045 48 H 2.670609 3.206937 3.961826 4.279486 3.886369 31 32 33 34 35 31 C 0.000000 32 H 6.439406 0.000000 33 H 2.994986 4.160378 0.000000 34 H 4.436572 4.956193 4.882270 0.000000 35 H 2.819412 7.125872 4.742496 3.508796 0.000000 36 H 7.839370 8.778875 8.550743 5.262140 5.209978 37 H 9.095371 8.334579 9.212575 5.638120 6.803506 38 H 10.992776 9.053960 10.825712 7.013282 8.929031 39 H 9.438963 7.357498 9.434369 5.009675 8.075479 40 H 7.135613 6.473927 7.536480 2.773891 5.624035 41 H 3.366589 5.175413 4.049574 3.164191 4.519969 42 H 3.386854 7.860435 4.628837 6.928890 6.059250 43 H 2.134945 7.939479 3.985663 6.557787 4.567378 44 H 2.810110 5.158121 2.719454 3.624878 2.574335 45 H 4.109387 4.589545 3.806561 2.529035 3.065411 46 H 4.261781 7.367084 6.151443 2.670244 3.060871 47 H 4.439599 8.573107 6.762289 3.917509 2.517310 48 H 3.084715 7.838873 5.634104 3.762612 2.474277 36 37 38 39 40 36 H 0.000000 37 H 2.338585 0.000000 38 H 4.728017 2.459861 0.000000 39 H 6.287805 4.955385 4.299592 0.000000 40 H 4.742975 4.295745 4.955509 2.474476 0.000000 41 H 8.227778 8.800480 10.083430 7.365714 5.481676 42 H 11.093074 12.211578 13.887889 11.600484 9.528496 43 H 9.708526 11.113806 13.084345 11.547026 9.250184 44 H 5.992948 7.000292 8.950590 8.251981 6.081884 45 H 4.827764 5.437140 7.240270 6.607087 4.562870 46 H 5.822900 6.904230 8.480224 6.381024 4.039670 47 H 5.394224 7.007835 8.906217 7.546672 5.148060 48 H 6.715052 8.127051 9.939264 8.088563 5.700985 41 42 43 44 45 41 H 0.000000 42 H 4.287228 0.000000 43 H 4.950650 2.521002 0.000000 44 H 4.460637 5.966374 4.524319 0.000000 45 H 4.539241 7.173285 6.080518 1.773381 0.000000 46 H 3.518166 6.443542 6.089528 4.761353 4.402018 47 H 4.913680 6.919215 6.016596 4.918909 4.847557 48 H 3.563470 5.181957 4.585885 4.428851 4.751876 46 47 48 46 H 0.000000 47 H 1.776665 0.000000 48 H 1.773594 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326608 0.0729691 0.0654754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5863541555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5439055908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.001435 0.000416 -0.000378 Rot= 1.000000 -0.000012 -0.000025 0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1284 222. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3110 1484. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776402 A.U. after 8 cycles NFock= 8 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 -0.000023973 -0.000060086 -0.000015403 2 9 0.000022464 -0.000012232 -0.000013629 3 9 0.000045328 -0.000014257 -0.000020793 4 8 0.000057362 -0.000000278 0.000002767 5 7 0.000093233 0.000061387 -0.000045326 6 7 -0.000017245 -0.000021366 0.000050851 7 7 0.000036192 0.000057353 -0.000033593 8 7 0.000022128 -0.000039193 -0.000001064 9 7 -0.000000622 -0.000031968 0.000063499 10 6 -0.000060207 -0.000042218 -0.000011077 11 6 -0.000020942 -0.000022887 -0.000008917 12 6 -0.000047639 -0.000024397 0.000020154 13 6 0.000005550 0.000033798 -0.000035256 14 6 -0.000079358 -0.000021643 -0.000011955 15 6 0.000023112 0.000002659 -0.000003653 16 6 0.000002504 0.000087972 0.000019566 17 6 0.000014545 0.000061185 0.000006592 18 6 -0.000017824 -0.000028093 -0.000018211 19 6 0.000022153 0.000048698 -0.000123629 20 6 -0.000013723 -0.000003901 0.000001610 21 6 -0.000027676 0.000021000 0.000019786 22 6 0.000001597 -0.000008891 0.000042711 23 6 -0.000047771 -0.000005107 0.000035654 24 6 0.000062161 -0.000031014 -0.000013250 25 6 0.000018127 -0.000002394 -0.000010561 26 6 -0.000009577 0.000023231 0.000026704 27 6 0.000001125 0.000017726 -0.000007352 28 6 -0.000028025 0.000008211 0.000033612 29 6 -0.000024818 -0.000000525 0.000006036 30 6 -0.000003897 0.000009229 -0.000017437 31 6 0.000001793 0.000010090 0.000024448 32 1 -0.000005840 -0.000004592 -0.000001592 33 1 -0.000004830 -0.000001758 0.000018659 34 1 -0.000001652 -0.000030590 0.000023212 35 1 0.000002427 -0.000029699 0.000013478 36 1 -0.000000160 0.000007633 -0.000000096 37 1 0.000009205 -0.000010986 -0.000000068 38 1 -0.000011985 0.000003291 -0.000008513 39 1 -0.000007290 0.000000838 -0.000009132 40 1 0.000004278 -0.000005956 0.000006656 41 1 0.000004596 -0.000012309 -0.000007767 42 1 -0.000005084 0.000005699 -0.000004008 43 1 0.000008710 0.000001133 -0.000003828 44 1 0.000025932 -0.000008770 0.000018904 45 1 -0.000009377 0.000007180 -0.000010853 46 1 -0.000009728 -0.000013145 -0.000005153 47 1 0.000002141 0.000014797 0.000000354 48 1 -0.000007416 0.000005148 0.000006859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123629 RMS 0.000028584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000097905 RMS 0.000017054 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= -6.79D-07 DEPred=-8.85D-07 R= 7.68D-01 Trust test= 7.68D-01 RLast= 6.84D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00299 0.00325 0.00747 0.00910 Eigenvalues --- 0.01094 0.01112 0.01282 0.01601 0.01610 Eigenvalues --- 0.01676 0.01796 0.01883 0.01975 0.02102 Eigenvalues --- 0.02108 0.02157 0.02163 0.02192 0.02192 Eigenvalues --- 0.02206 0.02207 0.02214 0.02219 0.02223 Eigenvalues --- 0.02236 0.02243 0.02252 0.02264 0.02273 Eigenvalues --- 0.02278 0.02374 0.02457 0.02517 0.02540 Eigenvalues --- 0.02967 0.03727 0.04463 0.04803 0.05076 Eigenvalues --- 0.05432 0.05571 0.05623 0.05660 0.05878 Eigenvalues --- 0.06811 0.07934 0.08025 0.09491 0.12708 Eigenvalues --- 0.15618 0.15930 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16022 0.16044 0.16115 0.16346 0.17405 Eigenvalues --- 0.18609 0.19023 0.20575 0.22038 0.22315 Eigenvalues --- 0.22688 0.23049 0.23325 0.23447 0.23611 Eigenvalues --- 0.24114 0.24318 0.24661 0.24962 0.24994 Eigenvalues --- 0.25003 0.25027 0.25326 0.25789 0.25899 Eigenvalues --- 0.26360 0.27877 0.28951 0.29213 0.30066 Eigenvalues --- 0.30875 0.32939 0.33677 0.34497 0.34576 Eigenvalues --- 0.34634 0.34687 0.34809 0.34911 0.35307 Eigenvalues --- 0.35426 0.35503 0.35514 0.35566 0.35579 Eigenvalues --- 0.35613 0.35791 0.35903 0.36039 0.36257 Eigenvalues --- 0.36924 0.38849 0.40238 0.42012 0.42586 Eigenvalues --- 0.43128 0.43412 0.45151 0.45858 0.46537 Eigenvalues --- 0.46804 0.46912 0.47081 0.47146 0.47587 Eigenvalues --- 0.48000 0.48159 0.48281 0.50170 0.51984 Eigenvalues --- 0.52599 0.53599 0.54011 0.56166 0.59575 Eigenvalues --- 0.63944 0.64916 1.28561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.70300018D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.60186 0.16904 0.13057 0.08501 0.01353 Iteration 1 RMS(Cart)= 0.00135568 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27872 0.00000 0.00003 -0.00008 -0.00005 3.27867 R2 3.24819 -0.00001 -0.00002 -0.00001 -0.00002 3.24816 R3 2.56246 -0.00003 -0.00005 0.00003 -0.00002 2.56245 R4 2.53667 0.00005 0.00009 -0.00004 0.00005 2.53672 R5 2.64971 0.00007 0.00012 -0.00005 0.00007 2.64978 R6 1.83786 0.00003 0.00006 -0.00002 0.00004 1.83790 R7 2.55483 -0.00003 0.00002 -0.00009 -0.00007 2.55476 R8 2.54317 -0.00002 -0.00006 0.00006 0.00000 2.54317 R9 2.73151 0.00003 0.00006 0.00000 0.00007 2.73158 R10 2.49403 -0.00001 -0.00002 0.00002 0.00000 2.49403 R11 2.56893 0.00004 0.00002 0.00002 0.00004 2.56897 R12 2.49345 0.00001 0.00005 -0.00005 -0.00001 2.49344 R13 2.46046 0.00003 -0.00001 0.00007 0.00006 2.46051 R14 2.60681 0.00001 0.00001 0.00000 0.00001 2.60681 R15 2.19098 0.00005 0.00001 0.00002 0.00003 2.19101 R16 2.04196 -0.00001 0.00000 -0.00001 -0.00002 2.04195 R17 2.04205 -0.00001 -0.00001 -0.00002 -0.00002 2.04203 R18 2.93601 0.00000 -0.00003 0.00005 0.00002 2.93603 R19 2.06137 -0.00003 -0.00001 -0.00005 -0.00006 2.06131 R20 2.06085 -0.00001 -0.00002 -0.00001 -0.00002 2.06083 R21 2.95570 0.00007 0.00000 0.00017 0.00016 2.95587 R22 2.88420 0.00000 -0.00006 0.00009 0.00003 2.88423 R23 2.90159 0.00000 0.00000 0.00000 0.00000 2.90159 R24 2.84641 0.00000 0.00002 -0.00004 -0.00002 2.84639 R25 2.06459 -0.00002 0.00000 -0.00005 -0.00006 2.06454 R26 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R27 2.06468 -0.00001 0.00001 -0.00005 -0.00004 2.06464 R28 2.06417 -0.00001 -0.00001 0.00001 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00002 0.00001 2.58124 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78689 0.00002 0.00001 0.00002 0.00004 2.78692 R32 2.71374 -0.00003 0.00001 -0.00007 -0.00007 2.71368 R33 2.64507 0.00003 -0.00001 0.00008 0.00007 2.64513 R34 2.64418 0.00004 -0.00001 0.00010 0.00008 2.64426 R35 2.61833 0.00001 0.00004 -0.00005 -0.00001 2.61832 R36 2.04968 -0.00001 -0.00001 -0.00002 -0.00003 2.04966 R37 2.64416 0.00003 -0.00003 0.00010 0.00007 2.64423 R38 2.04840 -0.00001 -0.00001 0.00001 -0.00001 2.04839 R39 2.64308 0.00002 0.00000 0.00004 0.00004 2.64312 R40 2.61950 0.00000 0.00003 -0.00004 -0.00001 2.61949 R41 2.04849 0.00000 -0.00002 0.00002 0.00000 2.04850 R42 2.04770 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R43 2.63337 0.00001 0.00001 -0.00001 0.00001 2.63338 R44 2.63566 -0.00001 -0.00001 0.00001 0.00000 2.63566 R45 2.61835 -0.00001 -0.00003 0.00004 0.00001 2.61836 R46 2.04397 0.00001 0.00000 0.00001 0.00001 2.04398 R47 2.61765 0.00002 -0.00001 0.00003 0.00002 2.61768 R48 2.62746 -0.00002 0.00000 -0.00002 -0.00002 2.62744 R49 2.04688 0.00001 0.00000 0.00001 0.00001 2.04689 R50 2.61557 0.00002 0.00002 -0.00001 0.00001 2.61558 R51 2.04748 0.00000 0.00000 -0.00001 -0.00001 2.04747 A1 1.56248 0.00000 -0.00002 0.00002 0.00000 1.56247 A2 1.86581 0.00002 -0.00003 0.00010 0.00007 1.86587 A3 1.91271 0.00005 0.00005 0.00009 0.00014 1.91285 A4 2.10815 -0.00003 -0.00009 0.00008 -0.00002 2.10813 A5 2.26012 -0.00001 0.00002 -0.00012 -0.00010 2.26002 A6 1.78691 -0.00005 -0.00008 -0.00010 -0.00018 1.78672 A7 1.78531 -0.00005 -0.00008 -0.00005 -0.00013 1.78519 A8 1.95873 -0.00001 0.00002 -0.00007 -0.00006 1.95867 A9 2.01064 0.00005 0.00009 0.00009 0.00018 2.01082 A10 2.12220 -0.00003 -0.00003 -0.00009 -0.00012 2.12207 A11 2.15032 -0.00002 -0.00006 0.00000 -0.00006 2.15027 A12 1.92917 0.00000 0.00002 -0.00003 -0.00001 1.92916 A13 2.14419 -0.00001 0.00001 -0.00003 -0.00003 2.14416 A14 2.20982 0.00001 -0.00003 0.00006 0.00004 2.20985 A15 1.95489 -0.00004 -0.00004 -0.00003 -0.00007 1.95482 A16 1.90505 0.00000 -0.00007 -0.00003 -0.00010 1.90495 A17 1.85649 0.00003 -0.00003 0.00021 0.00018 1.85667 A18 1.92901 0.00002 0.00006 0.00001 0.00007 1.92908 A19 1.91788 0.00001 0.00004 -0.00004 0.00000 1.91788 A20 1.89844 -0.00001 0.00004 -0.00012 -0.00008 1.89836 A21 1.91606 0.00000 -0.00003 -0.00004 -0.00006 1.91600 A22 1.92929 0.00000 0.00004 0.00000 0.00004 1.92933 A23 1.86735 0.00000 -0.00001 0.00005 0.00004 1.86739 A24 1.91629 0.00000 -0.00004 0.00005 0.00001 1.91630 A25 1.90721 -0.00002 -0.00002 -0.00007 -0.00008 1.90713 A26 1.92700 0.00002 0.00005 0.00000 0.00005 1.92705 A27 1.94254 0.00000 0.00009 -0.00008 0.00001 1.94254 A28 1.92733 -0.00002 0.00010 -0.00028 -0.00018 1.92716 A29 1.88471 0.00001 -0.00005 0.00020 0.00015 1.88485 A30 1.91517 0.00002 -0.00006 0.00020 0.00014 1.91531 A31 1.90348 -0.00001 -0.00002 -0.00004 -0.00006 1.90342 A32 1.88946 -0.00001 -0.00006 0.00001 -0.00006 1.88940 A33 1.92042 0.00003 0.00009 0.00004 0.00013 1.92055 A34 1.92763 -0.00002 -0.00004 -0.00007 -0.00010 1.92753 A35 1.92828 -0.00001 -0.00002 -0.00001 -0.00003 1.92825 A36 1.89973 0.00000 -0.00002 0.00000 -0.00001 1.89971 A37 1.89525 0.00000 0.00003 0.00002 0.00004 1.89529 A38 1.89180 0.00000 -0.00004 0.00002 -0.00002 1.89178 A39 1.98440 0.00001 0.00000 0.00004 0.00004 1.98444 A40 2.14267 -0.00002 -0.00016 0.00029 0.00012 2.14279 A41 2.15605 0.00001 0.00016 -0.00032 -0.00017 2.15589 A42 1.92605 0.00001 0.00004 -0.00004 0.00001 1.92606 A43 2.11161 -0.00001 -0.00001 -0.00006 -0.00006 2.11154 A44 2.24528 0.00000 -0.00004 0.00009 0.00005 2.24532 A45 1.99300 0.00000 -0.00004 0.00005 0.00002 1.99302 A46 2.08165 0.00001 0.00003 -0.00003 0.00000 2.08164 A47 2.20847 0.00000 0.00001 -0.00002 -0.00001 2.20846 A48 2.11406 0.00000 -0.00002 0.00000 -0.00001 2.11405 A49 2.09039 0.00000 0.00002 -0.00003 -0.00001 2.09038 A50 2.07873 0.00000 0.00000 0.00003 0.00003 2.07876 A51 2.10672 -0.00001 0.00000 -0.00002 -0.00002 2.10670 A52 2.09898 0.00001 -0.00001 0.00008 0.00006 2.09905 A53 2.07730 0.00000 0.00001 -0.00005 -0.00004 2.07726 A54 2.08900 -0.00001 -0.00001 -0.00004 -0.00005 2.08895 A55 2.10084 -0.00001 -0.00001 -0.00004 -0.00005 2.10079 A56 2.09330 0.00002 0.00002 0.00008 0.00010 2.09340 A57 2.09226 0.00001 0.00000 -0.00003 -0.00003 2.09223 A58 2.09472 -0.00004 -0.00003 -0.00005 -0.00008 2.09464 A59 2.09620 0.00003 0.00003 0.00008 0.00011 2.09631 A60 2.08976 -0.00003 -0.00003 -0.00005 -0.00008 2.08968 A61 2.09322 0.00002 0.00003 0.00008 0.00010 2.09332 A62 2.10020 0.00000 0.00000 -0.00002 -0.00002 2.10018 A63 2.10589 0.00001 0.00002 0.00000 0.00002 2.10591 A64 2.08391 0.00000 0.00001 0.00003 0.00004 2.08395 A65 2.09338 -0.00001 -0.00002 -0.00004 -0.00006 2.09332 A66 2.09809 0.00000 -0.00001 0.00003 0.00001 2.09811 A67 2.14012 0.00001 0.00001 0.00002 0.00002 2.14014 A68 2.04446 -0.00001 0.00000 -0.00004 -0.00003 2.04443 A69 2.09332 0.00000 -0.00001 0.00002 0.00001 2.09333 A70 2.08759 0.00001 0.00004 -0.00001 0.00002 2.08761 A71 2.10224 -0.00001 -0.00003 -0.00001 -0.00004 2.10220 A72 2.07075 -0.00001 -0.00003 0.00000 -0.00003 2.07072 A73 2.07571 0.00001 0.00000 0.00004 0.00003 2.07574 A74 2.13673 0.00000 0.00003 -0.00004 0.00000 2.13672 A75 2.06328 0.00000 -0.00002 0.00003 0.00000 2.06328 A76 2.09995 0.00001 0.00005 -0.00003 0.00002 2.09997 A77 2.11996 -0.00001 -0.00003 0.00000 -0.00003 2.11993 A78 2.08119 0.00000 0.00001 -0.00003 -0.00002 2.08117 A79 2.11961 -0.00001 -0.00003 0.00001 -0.00002 2.11959 A80 2.08238 0.00001 0.00003 0.00002 0.00004 2.08242 A81 2.08471 -0.00001 0.00000 -0.00002 -0.00003 2.08468 A82 2.05104 0.00000 0.00001 -0.00002 -0.00001 2.05103 A83 2.14739 0.00001 -0.00001 0.00005 0.00004 2.14743 A84 3.14145 -0.00010 -0.00081 -0.00061 -0.00142 3.14003 A85 3.14292 0.00004 0.00014 0.00134 0.00147 3.14439 D1 -0.00119 0.00004 0.00038 0.00024 0.00062 -0.00057 D2 3.12833 0.00002 -0.00020 0.00073 0.00052 3.12885 D3 0.00907 -0.00004 -0.00036 -0.00028 -0.00064 0.00843 D4 -3.11057 -0.00001 -0.00023 -0.00002 -0.00024 -3.11082 D5 1.22092 0.00002 -0.00029 0.00152 0.00123 1.22215 D6 -0.89567 0.00002 -0.00025 0.00148 0.00123 -0.89444 D7 -2.99455 -0.00001 -0.00033 0.00145 0.00112 -2.99343 D8 0.00646 -0.00001 -0.00002 -0.00009 -0.00011 0.00635 D9 3.08320 -0.00001 -0.00039 0.00066 0.00027 3.08347 D10 -0.00805 0.00000 -0.00001 0.00008 0.00007 -0.00799 D11 3.13784 0.00001 0.00017 0.00001 0.00017 3.13801 D12 -3.07743 0.00000 0.00040 -0.00077 -0.00036 -3.07779 D13 0.06846 0.00001 0.00058 -0.00084 -0.00026 0.06821 D14 -1.60287 0.00000 -0.00026 0.00061 0.00035 -1.60252 D15 2.53829 0.00000 -0.00026 0.00064 0.00038 2.53866 D16 0.49280 0.00000 -0.00025 0.00068 0.00042 0.49322 D17 1.45951 0.00000 -0.00072 0.00154 0.00083 1.46034 D18 -0.68252 0.00000 -0.00071 0.00157 0.00085 -0.68166 D19 -2.72800 0.00000 -0.00071 0.00161 0.00090 -2.72710 D20 -0.00304 0.00001 0.00005 0.00007 0.00012 -0.00292 D21 3.13180 0.00000 -0.00001 0.00008 0.00008 3.13188 D22 -0.00156 -0.00001 -0.00006 -0.00002 -0.00008 -0.00164 D23 -3.13629 0.00000 0.00000 -0.00003 -0.00004 -3.13632 D24 0.00569 0.00000 0.00004 -0.00004 0.00000 0.00569 D25 -3.14041 0.00000 -0.00015 0.00004 -0.00010 -3.14051 D26 -0.00707 -0.00002 -0.00028 -0.00014 -0.00042 -0.00748 D27 -3.13648 -0.00001 0.00031 -0.00063 -0.00032 -3.13680 D28 0.01450 0.00000 -0.00001 -0.00009 -0.00010 0.01440 D29 -3.13861 0.00001 0.00012 0.00005 0.00017 -3.13844 D30 0.92989 0.00001 0.00013 0.00108 0.00121 0.93111 D31 3.05428 0.00001 0.00014 0.00109 0.00123 3.05551 D32 -1.11302 0.00002 0.00017 0.00107 0.00125 -1.11177 D33 3.05827 -0.00001 0.00006 0.00103 0.00109 3.05936 D34 -1.10054 -0.00001 0.00007 0.00104 0.00111 -1.09943 D35 1.01535 0.00000 0.00010 0.00103 0.00113 1.01648 D36 -1.12957 0.00000 0.00017 0.00086 0.00103 -1.12853 D37 0.99482 0.00000 0.00018 0.00087 0.00105 0.99587 D38 3.11070 0.00001 0.00021 0.00086 0.00107 3.11177 D39 -1.03173 -0.00001 -0.00018 0.00030 0.00012 -1.03162 D40 1.09988 0.00001 -0.00013 0.00030 0.00018 1.10006 D41 -3.12048 0.00000 -0.00018 0.00027 0.00009 -3.12038 D42 3.13500 -0.00001 -0.00015 0.00031 0.00016 3.13516 D43 -1.01657 0.00000 -0.00010 0.00032 0.00022 -1.01636 D44 1.04625 -0.00001 -0.00015 0.00028 0.00014 1.04639 D45 1.03105 0.00001 -0.00014 0.00037 0.00022 1.03127 D46 -3.12052 0.00002 -0.00009 0.00037 0.00028 -3.12024 D47 -1.05770 0.00001 -0.00014 0.00033 0.00020 -1.05750 D48 -0.03424 0.00001 0.00015 0.00008 0.00023 -0.03401 D49 -3.14055 0.00001 0.00024 -0.00016 0.00009 -3.14047 D50 2.03923 0.00000 0.00010 0.00003 0.00013 2.03936 D51 -1.06708 0.00000 0.00020 -0.00021 -0.00001 -1.06710 D52 -2.13458 0.00000 0.00008 0.00005 0.00013 -2.13445 D53 1.04229 0.00000 0.00017 -0.00019 -0.00002 1.04227 D54 1.00215 0.00000 0.00018 0.00013 0.00031 1.00246 D55 3.09986 0.00000 0.00019 0.00012 0.00030 3.10017 D56 -1.09041 -0.00001 0.00010 0.00009 0.00019 -1.09022 D57 -1.13649 0.00001 0.00003 0.00040 0.00043 -1.13606 D58 0.96122 0.00001 0.00004 0.00039 0.00043 0.96165 D59 3.05413 0.00000 -0.00005 0.00036 0.00032 3.05445 D60 3.07971 0.00001 0.00015 0.00030 0.00045 3.08016 D61 -1.10576 0.00001 0.00017 0.00028 0.00045 -1.10531 D62 0.98715 0.00000 0.00008 0.00026 0.00034 0.98749 D63 2.36602 0.00000 0.00155 -0.00244 -0.00089 2.36513 D64 -0.78884 -0.00001 0.00091 -0.00191 -0.00099 -0.78983 D65 -1.76953 0.00001 0.00169 -0.00260 -0.00091 -1.77044 D66 1.35880 -0.00001 0.00105 -0.00206 -0.00101 1.35779 D67 0.30610 0.00000 0.00160 -0.00253 -0.00093 0.30517 D68 -2.84875 -0.00001 0.00096 -0.00199 -0.00103 -2.84979 D69 -0.01509 0.00003 0.00029 0.00027 0.00056 -0.01453 D70 3.13901 0.00002 0.00015 0.00012 0.00027 3.13928 D71 3.10242 0.00001 0.00014 -0.00002 0.00012 3.10254 D72 -0.02667 -0.00001 0.00000 -0.00017 -0.00017 -0.02685 D73 2.82997 0.00000 -0.00049 0.00079 0.00030 2.83027 D74 -0.31069 0.00000 -0.00046 0.00082 0.00036 -0.31033 D75 -0.32469 0.00001 -0.00034 0.00094 0.00061 -0.32408 D76 2.81783 0.00001 -0.00031 0.00098 0.00067 2.81850 D77 3.12989 0.00000 0.00005 0.00001 0.00006 3.12995 D78 -0.03199 0.00000 0.00006 0.00009 0.00015 -0.03184 D79 -0.01263 0.00000 0.00002 -0.00002 0.00000 -0.01263 D80 3.10868 0.00000 0.00003 0.00006 0.00009 3.10876 D81 -3.13349 0.00000 -0.00005 -0.00003 -0.00008 -3.13357 D82 0.00274 0.00000 -0.00005 -0.00005 -0.00009 0.00265 D83 0.00902 0.00000 -0.00002 0.00000 -0.00002 0.00900 D84 -3.13794 0.00000 -0.00002 -0.00001 -0.00003 -3.13797 D85 0.00727 0.00000 0.00000 0.00004 0.00004 0.00731 D86 3.13878 0.00000 -0.00002 0.00005 0.00003 3.13882 D87 -3.11428 0.00000 -0.00001 -0.00004 -0.00005 -3.11433 D88 0.01723 0.00000 -0.00003 -0.00002 -0.00005 0.01718 D89 3.13987 0.00000 -0.00006 -0.00004 -0.00010 3.13977 D90 0.00181 0.00000 -0.00003 -0.00004 -0.00006 0.00175 D91 0.00831 0.00000 -0.00004 -0.00006 -0.00010 0.00822 D92 -3.12975 0.00000 -0.00001 -0.00005 -0.00006 -3.12980 D93 3.13976 0.00000 0.00006 0.00002 0.00009 3.13985 D94 0.00057 0.00000 0.00005 0.00003 0.00008 0.00065 D95 -0.00537 0.00000 0.00003 0.00002 0.00005 -0.00532 D96 3.13863 0.00000 0.00002 0.00002 0.00004 3.13867 D97 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D98 -3.13631 0.00000 -0.00001 0.00002 0.00001 -3.13631 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 0.00287 0.00000 0.00000 0.00001 0.00002 0.00288 D101 -3.10730 0.00000 0.00005 -0.00017 -0.00012 -3.10743 D102 0.02505 0.00000 0.00012 -0.00008 0.00004 0.02509 D103 0.00090 0.00000 -0.00004 0.00006 0.00002 0.00091 D104 3.13325 0.00000 0.00003 0.00015 0.00018 3.13343 D105 -0.02528 0.00000 -0.00013 0.00020 0.00007 -0.02521 D106 3.10543 0.00000 -0.00002 0.00016 0.00015 3.10557 D107 -3.13261 0.00000 -0.00003 -0.00004 -0.00007 -3.13268 D108 -0.00191 0.00000 0.00008 -0.00007 0.00000 -0.00190 D109 3.14042 0.00000 0.00001 0.00000 0.00001 3.14043 D110 0.00075 0.00000 -0.00003 -0.00002 -0.00005 0.00070 D111 0.00814 0.00000 -0.00006 -0.00009 -0.00015 0.00799 D112 -3.13153 -0.00001 -0.00010 -0.00011 -0.00021 -3.13174 D113 -3.14110 0.00000 0.00003 -0.00003 0.00000 -3.14111 D114 -0.00077 0.00000 -0.00001 -0.00001 -0.00002 -0.00079 D115 -0.00144 0.00000 0.00006 -0.00001 0.00005 -0.00138 D116 3.13889 0.00000 0.00003 0.00001 0.00004 3.13893 D117 0.00045 0.00000 -0.00003 0.00000 -0.00003 0.00042 D118 3.14135 0.00000 -0.00003 0.00001 -0.00002 3.14133 D119 -3.13986 0.00000 0.00001 -0.00003 -0.00002 -3.13988 D120 0.00104 0.00000 0.00000 -0.00001 -0.00001 0.00103 D121 3.13214 0.00000 0.00007 0.00001 0.00008 3.13222 D122 0.00124 0.00000 -0.00004 0.00005 0.00000 0.00124 D123 -0.00877 0.00000 0.00007 0.00000 0.00007 -0.00871 D124 -3.13968 0.00000 -0.00004 0.00003 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.006827 0.000006 NO RMS Displacement 0.001356 0.000004 NO Predicted change in Energy=-2.707910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989822 7.925079 6.668799 2 9 0 -2.026680 10.803336 2.837054 3 9 0 2.392276 9.500568 -0.017263 4 8 0 1.074974 8.397385 4.448542 5 7 0 1.119863 11.156715 5.091567 6 7 0 2.131008 10.893933 5.949598 7 7 0 2.731561 12.510366 4.485055 8 7 0 -0.506675 7.358179 6.483911 9 7 0 3.781359 4.284092 11.991108 10 6 0 3.068869 11.730225 5.546035 11 6 0 1.499408 12.115356 4.226644 12 6 0 -0.106707 10.393264 5.137451 13 6 0 -0.065852 9.168148 4.182807 14 6 0 -1.361761 8.311316 4.364780 15 6 0 -1.361459 7.093939 3.429038 16 6 0 -1.493177 7.854336 5.794004 17 6 0 -2.206358 7.239079 8.036295 18 6 0 -0.887427 7.011383 7.763634 19 6 0 2.994516 4.749408 11.277915 20 6 0 0.112530 6.436410 8.682576 21 6 0 -0.104971 6.411857 10.065102 22 6 0 0.834347 5.857111 10.919326 23 6 0 2.017224 5.323318 10.396059 24 6 0 2.250235 5.352018 9.017226 25 6 0 1.301926 5.905554 8.171182 26 6 0 0.051451 9.656370 2.741497 27 6 0 1.177141 9.340092 1.983406 28 6 0 1.296443 9.820143 0.689135 29 6 0 0.328787 10.617703 0.100614 30 6 0 -0.799863 10.940050 0.845868 31 6 0 -0.917098 10.458323 2.138129 32 1 0 4.029237 11.783978 6.038374 33 1 0 0.853986 12.487701 3.444035 34 1 0 0.936436 7.976227 5.314184 35 1 0 -2.220503 8.943568 4.127311 36 1 0 -2.754293 7.025818 8.941834 37 1 0 -1.006362 6.845490 10.484486 38 1 0 0.661435 5.843327 11.989321 39 1 0 3.168792 4.940147 8.615093 40 1 0 1.476773 5.925123 7.101974 41 1 0 1.956858 8.726890 2.414618 42 1 0 0.458249 10.976372 -0.913216 43 1 0 -1.588743 11.560292 0.437346 44 1 0 -0.943927 11.045923 4.886576 45 1 0 -0.220982 10.056555 6.168398 46 1 0 -0.475077 6.482787 3.610500 47 1 0 -2.251669 6.483246 3.597184 48 1 0 -1.355644 7.414511 2.384845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.888178 0.000000 3 F 8.726544 5.419548 0.000000 4 O 4.655661 4.243318 4.784946 0.000000 5 N 5.460829 3.886958 5.519240 2.833620 0.000000 6 N 5.962738 5.194469 6.132956 3.098568 1.351919 7 N 7.650348 5.317022 5.426313 4.434211 2.190388 8 N 2.553738 5.242050 7.433640 2.779261 4.360405 9 N 9.350543 12.650319 13.165947 9.007442 10.095553 10 C 7.242063 5.844855 6.031537 4.035831 2.081845 11 C 6.608762 4.010693 5.064096 3.748692 1.345786 12 C 4.092594 3.024282 5.797663 2.419607 1.445488 13 C 4.034225 2.886128 4.877857 1.402203 2.487201 14 C 2.847501 2.997704 5.891470 2.439693 3.844864 15 C 3.720001 3.814786 5.635546 2.945261 5.042531 16 C 1.734998 4.210081 7.181758 2.949673 4.269322 17 C 1.718853 6.306213 9.545762 4.998078 5.923094 18 C 2.540387 6.320442 8.803116 4.094124 5.324747 19 C 8.193969 11.537356 12.268547 7.977012 9.101583 20 C 3.986982 7.603709 9.501237 4.764322 6.015925 21 C 4.706068 8.673104 10.836533 6.072918 6.982116 22 C 6.080110 9.898169 11.632321 6.955713 7.882265 23 C 6.762554 10.174592 11.226191 6.760968 7.935453 24 C 6.292372 9.284579 9.942466 5.615014 7.098102 25 C 4.975413 7.969995 9.009086 4.485397 6.090310 26 C 5.260267 2.375561 3.621394 2.355131 2.985862 27 C 6.427967 3.624123 2.346270 2.641217 3.600565 28 C 7.597350 4.077177 1.342377 4.025721 4.604239 29 C 7.836099 3.615354 2.349441 4.938733 5.081925 30 C 6.913212 2.342773 3.606502 4.791599 4.664574 31 C 5.589319 1.355988 4.063861 3.681552 3.655101 32 H 8.034657 6.919844 6.675653 4.766995 3.123196 33 H 6.781702 3.391717 4.823886 4.217648 2.134614 34 H 4.153685 4.786311 5.733010 0.972575 3.193542 35 H 2.844000 2.271798 6.226192 3.355841 4.121390 36 H 2.455775 7.215775 10.624358 6.060871 6.848208 37 H 4.433857 8.671148 11.352837 6.570613 7.224339 38 H 6.780363 10.751356 12.670015 7.972301 8.719017 39 H 7.115223 9.734251 9.793772 5.804887 7.433644 40 H 4.913037 7.366186 8.019070 3.648866 5.615931 41 H 6.573477 4.512057 2.588863 2.241236 3.710886 42 H 8.870543 4.502148 2.592526 5.981636 6.043814 43 H 7.349069 2.554088 4.505291 5.760995 5.400111 44 H 4.135417 2.330611 6.129112 3.358956 2.076903 45 H 3.529882 3.862135 6.737999 2.718501 2.041515 46 H 4.213946 4.655409 5.521719 2.602048 5.155870 47 H 3.472546 4.392220 6.613220 3.931322 5.953296 48 H 4.613402 3.484095 4.916163 3.336583 5.240093 6 7 8 9 10 6 N 0.000000 7 N 2.262390 0.000000 8 N 4.443469 6.405204 0.000000 9 N 9.105685 11.185459 7.626695 0.000000 10 C 1.319784 1.359440 5.725287 9.873779 0.000000 11 C 2.204397 1.319474 5.634746 11.261568 2.086224 12 C 2.432615 3.600487 3.344350 9.970540 3.469681 13 C 3.305462 4.368902 2.960640 9.981213 4.271898 14 C 4.623958 5.865303 2.475956 10.041469 5.719684 15 C 5.743735 6.870639 3.183194 10.375589 6.753120 16 C 4.732660 6.421867 1.302048 8.886590 5.991350 17 C 6.043592 8.048654 2.304995 7.760493 7.362052 18 C 5.241743 7.354248 1.379467 6.863471 6.545035 19 C 8.178740 10.317197 6.484328 1.159434 9.032816 20 C 5.604724 7.833994 2.463169 5.388800 6.826588 21 C 6.482744 8.739259 3.725832 4.831195 7.666828 22 C 7.193685 9.448019 4.870776 3.508275 8.267938 23 C 7.128514 9.332948 5.080909 2.595447 8.104143 24 C 6.335407 8.486118 4.247696 3.511237 7.307588 25 C 5.523291 7.697723 2.868457 4.834104 6.628746 26 C 4.018460 4.285823 4.427058 11.328234 4.612062 27 C 4.365199 4.327252 5.197861 11.510829 4.688678 28 C 5.433414 4.868868 6.549193 12.827988 5.511750 29 C 6.126575 5.345917 7.215884 13.907507 6.196642 30 C 5.885591 5.308534 6.686051 13.766109 6.138651 31 C 4.899796 4.799131 5.353986 12.541046 5.396248 32 H 2.098412 2.150442 6.353007 9.578349 1.080552 33 H 3.232449 2.146981 6.115901 12.203327 3.146091 34 H 3.216171 4.946549 1.957758 8.142897 4.323601 35 H 5.104929 6.113344 3.317262 10.934916 6.144566 36 H 6.912449 8.946382 3.347183 7.715561 8.220226 37 H 6.840920 9.058480 4.064128 5.634975 8.053350 38 H 8.009152 10.249334 5.828276 3.487857 9.053576 39 H 6.605257 8.634616 4.888545 3.493298 7.452131 40 H 5.142476 7.196401 2.523830 5.648693 6.217308 41 H 4.149998 4.381960 4.949900 10.713376 4.479103 42 H 7.064215 6.054950 8.290952 14.911448 7.007536 43 H 6.683225 5.995967 7.442417 14.672100 6.915268 44 H 3.257044 3.976811 4.042539 10.886922 4.123795 45 H 2.506178 4.191938 2.731740 9.123816 3.743210 46 H 5.632163 6.883247 3.003963 9.653295 6.621287 47 H 6.647997 7.870647 3.484781 10.568428 7.722495 48 H 6.080343 6.861769 4.186437 11.334400 6.942249 11 12 13 14 15 11 C 0.000000 12 C 2.524832 0.000000 13 C 3.337365 1.553681 0.000000 14 C 4.761942 2.550821 1.564178 0.000000 15 C 5.833984 3.921559 2.559122 1.535455 0.000000 16 C 5.437691 2.966398 2.521767 1.506247 2.487693 17 C 7.212783 4.770820 4.811698 3.917022 4.686335 18 C 6.652655 4.352411 4.260157 3.669744 4.361219 19 C 10.305968 8.898090 8.901217 8.913797 9.277726 20 C 7.350456 5.317206 5.267080 4.932765 5.495875 21 C 8.318145 6.335089 6.496157 6.138496 6.788323 22 C 9.186944 7.408937 7.560027 7.335399 7.902893 23 C 9.190300 7.607128 7.597791 7.531401 7.942919 24 C 8.322029 6.783951 6.580176 6.591602 6.877969 25 C 7.359350 5.597081 5.331273 5.231789 5.567208 26 C 3.216963 2.511697 1.526268 2.537989 3.005841 27 C 3.583025 3.564469 2.532185 3.629786 3.685043 28 C 4.221749 4.699448 3.806139 4.780479 4.690811 29 C 4.542845 5.060608 4.349857 5.134247 5.133445 30 C 4.254132 4.381452 3.848840 4.428173 4.666983 31 C 3.598216 3.107555 2.563178 3.124955 3.630838 32 H 3.129251 4.455533 5.201485 6.627454 7.606885 33 H 1.080596 2.859589 3.522970 4.816585 5.831045 34 H 4.316488 2.638456 1.924908 2.509056 3.100407 35 H 4.889565 2.755020 2.167034 1.092507 2.155613 36 H 8.138206 5.729113 5.870743 4.953894 5.686435 37 H 8.556341 6.479727 6.781626 6.302837 7.068745 38 H 10.014975 8.260757 8.516163 8.265465 8.884513 39 H 8.574903 7.249784 6.927053 7.067945 7.215064 40 H 6.825469 5.131379 4.628006 4.609059 4.786663 41 H 3.869678 3.801174 2.722602 3.871572 3.834945 42 H 5.366512 6.104896 5.432661 6.186453 6.102442 43 H 4.919710 5.064521 4.697875 5.102167 5.380539 44 H 2.747560 1.090797 2.189143 2.815125 4.232839 45 H 3.311920 1.090543 2.180803 2.756859 4.193074 46 H 6.000338 4.214155 2.775997 2.167641 1.091837 47 H 6.796136 4.718213 3.511331 2.173242 1.092563 48 H 5.800128 4.243778 2.823379 2.173578 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.432086 0.000000 18 C 2.226420 1.365931 0.000000 19 C 7.736488 6.614805 5.704050 0.000000 20 C 3.596201 2.537558 1.474776 4.229374 0.000000 21 C 4.717006 3.035816 2.503682 3.720413 1.399745 22 C 5.972873 4.412209 3.775612 2.453961 2.420673 23 C 6.317269 5.203582 4.268048 1.436016 2.793359 24 C 5.537499 4.938061 3.764295 2.455159 2.420264 25 C 4.154676 3.755601 2.486408 3.722005 1.399283 26 C 3.866652 6.243067 5.753199 10.276689 6.757832 27 C 4.884539 7.245674 6.564781 10.524501 7.378594 28 C 6.140527 8.538869 7.918772 11.862465 8.760503 29 C 6.585624 8.989833 8.556085 12.902521 9.548825 30 C 5.872509 8.208389 7.955977 12.710191 9.084560 31 C 4.525267 6.842083 6.597619 11.464211 7.750207 32 H 6.782246 7.970598 7.065958 8.832248 7.136447 33 H 5.700842 7.615943 7.188985 11.217519 8.038047 34 H 2.479538 4.222610 3.202687 7.086194 3.794196 35 H 2.119739 4.264463 4.328195 9.793801 5.699064 36 H 3.490801 1.079682 2.207612 6.609699 2.938247 37 H 4.822383 2.754730 2.728498 4.585861 2.160126 38 H 6.860646 5.079249 4.649706 2.673206 3.404057 39 H 6.179401 5.874719 4.633348 2.675327 3.403541 40 H 3.775348 4.020558 2.684622 4.596121 2.149622 41 H 4.907580 7.151867 6.296419 9.770114 6.923521 42 H 7.651272 10.057895 9.634298 13.922335 10.621206 43 H 6.514371 8.763468 8.652104 13.598248 9.855573 44 H 3.363232 5.099659 4.955619 9.798298 6.064102 45 H 2.570685 3.920323 3.501713 8.038184 4.420155 46 H 2.772248 4.812169 4.206894 8.592550 5.106210 47 H 2.698373 4.503226 4.415811 9.461621 5.608283 48 H 3.440163 5.717813 5.414158 10.252480 6.540155 21 22 23 24 25 21 C 0.000000 22 C 1.385554 0.000000 23 C 2.407937 1.399265 0.000000 24 C 2.787166 2.424427 1.398677 0.000000 25 C 2.413013 2.788059 2.408470 1.386175 0.000000 26 C 8.011649 9.051198 9.012875 7.921292 6.716680 27 C 8.690925 9.596840 9.360178 8.156647 7.078149 28 C 10.074181 10.980709 10.722189 9.498998 8.444233 29 C 10.824431 11.830612 11.699467 10.532112 9.396033 30 C 10.294740 11.400941 11.431964 10.358586 9.133668 31 C 8.937021 10.067181 10.157359 9.133911 7.877151 32 H 7.884534 8.316174 8.048462 7.308113 6.822240 33 H 9.037367 9.992251 10.050480 9.161220 8.116110 34 H 5.109110 5.993221 5.833651 4.724941 3.547353 35 H 6.792820 8.061625 8.388191 7.536445 6.163597 36 H 2.942378 4.260832 5.270735 5.277555 4.278061 37 H 1.084632 2.134054 3.386281 3.871529 3.400448 38 H 2.147842 1.083964 2.155704 3.405733 3.871987 39 H 3.871172 3.405870 2.155172 1.084018 2.148082 40 H 3.393957 3.871629 3.391939 2.143568 1.083587 41 H 8.254721 9.045757 8.677059 7.420934 6.444137 42 H 11.902751 12.897959 12.739197 11.552413 10.437973 43 H 11.018241 12.176598 12.291412 11.264758 10.007210 44 H 6.999681 8.153533 8.477678 7.725639 6.500453 45 H 5.336814 6.428092 6.729503 6.029544 4.853988 46 H 6.465592 7.451510 7.321184 6.159435 4.928565 47 H 6.815230 7.970527 8.111324 7.136082 5.820930 48 H 7.845753 8.947565 8.940295 7.825900 6.543801 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406038 1.385576 0.000000 29 C 2.824065 2.428354 1.385214 0.000000 30 C 2.442536 2.786110 2.381860 1.390383 0.000000 31 C 1.394729 2.379121 2.721511 2.393553 1.384103 32 H 5.587387 5.527187 6.319745 7.092992 7.141046 33 H 3.025567 3.485012 3.860195 3.866677 3.446869 34 H 3.197623 3.607235 4.992065 5.876049 5.636029 35 H 2.755057 4.037022 4.995833 5.051326 4.095366 36 H 7.296313 8.320562 9.608525 10.028669 9.202482 37 H 8.305052 9.124641 10.492873 11.128208 10.474302 38 H 10.021658 10.611864 11.996354 12.815876 12.340523 39 H 8.152282 8.203990 9.494254 10.620576 10.588197 40 H 5.913333 6.160481 7.505212 8.506305 8.334952 41 H 2.145078 1.081628 2.146775 3.403000 3.867631 42 H 3.907022 3.403622 2.146384 1.083169 2.162994 43 H 3.409438 3.869071 3.378730 2.163050 1.083477 44 H 2.742809 3.979596 4.913279 4.970776 4.044661 45 H 3.460927 4.470148 5.690412 6.118426 5.426324 46 H 3.332270 3.679871 4.776045 5.482976 5.255080 47 H 4.013138 4.745797 5.672806 5.998207 5.435125 48 H 2.670777 3.206870 3.961826 4.279656 3.886743 31 32 33 34 35 31 C 0.000000 32 H 6.437041 0.000000 33 H 2.993410 4.160294 0.000000 34 H 4.436633 4.958713 4.884429 0.000000 35 H 2.819609 7.125962 4.741332 3.508658 0.000000 36 H 7.838864 8.779888 8.548546 5.261616 5.209830 37 H 9.095175 8.337495 9.212133 5.637824 6.803657 38 H 10.992541 9.057990 10.826204 7.013013 8.929069 39 H 9.439058 7.363278 9.437358 5.009710 8.075399 40 H 7.135845 6.478618 7.538953 2.774020 5.624009 41 H 3.366591 5.174181 4.052126 3.164212 4.520024 42 H 3.386836 7.856767 4.628861 6.928928 6.059283 43 H 2.134972 7.936199 3.983364 6.557865 4.567516 44 H 2.810687 5.157879 2.718849 3.625141 2.574107 45 H 4.109631 4.589690 3.806334 2.529241 3.066409 46 H 4.262411 7.367905 6.152488 2.669320 3.060890 47 H 4.439725 8.573619 6.761806 3.916771 2.516980 48 H 3.085123 7.838204 5.633968 3.761672 2.474304 36 37 38 39 40 36 H 0.000000 37 H 2.338280 0.000000 38 H 4.727860 2.459757 0.000000 39 H 6.288061 4.955489 4.299766 0.000000 40 H 4.743262 4.295860 4.955565 2.474395 0.000000 41 H 8.227584 8.800177 10.083055 7.365738 5.481942 42 H 11.092760 12.211342 13.887581 11.600505 9.528682 43 H 9.708052 11.113665 13.084155 11.547121 9.250394 44 H 5.990308 6.998866 8.949479 8.252078 6.081971 45 H 4.826487 5.436578 7.239689 6.607156 4.563186 46 H 5.823472 6.904020 8.479693 6.379926 4.038700 47 H 5.395581 7.008347 8.906381 7.545989 5.147459 48 H 6.715758 8.127113 9.938973 8.087582 5.700190 41 42 43 44 45 41 H 0.000000 42 H 4.287246 0.000000 43 H 4.950663 2.520943 0.000000 44 H 4.461283 5.967288 4.525043 0.000000 45 H 4.538927 7.173331 6.080868 1.773292 0.000000 46 H 3.518585 6.444177 6.090174 4.761344 4.402183 47 H 4.913665 6.919216 6.016681 4.918409 4.848027 48 H 3.563130 5.182110 4.586348 4.428919 4.752171 46 47 48 46 H 0.000000 47 H 1.776642 0.000000 48 H 1.773623 1.771971 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326873 0.0729563 0.0654753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5845944858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5421436397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.000329 0.000280 -0.000218 Rot= 1.000000 -0.000007 0.000007 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3079 1614. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3665 3568. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776424 A.U. after 8 cycles NFock= 8 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 -0.000008297 -0.000006380 -0.000001916 2 9 0.000014176 -0.000006448 -0.000005671 3 9 0.000023559 -0.000006085 -0.000012513 4 8 0.000022581 -0.000006616 -0.000011541 5 7 -0.000016978 0.000032834 -0.000034984 6 7 0.000010234 0.000025048 -0.000003420 7 7 0.000024986 0.000006728 -0.000000842 8 7 -0.000011042 -0.000014511 0.000010469 9 7 0.000033318 0.000016688 0.000005682 10 6 0.000024511 -0.000018939 0.000026267 11 6 -0.000023188 -0.000025046 0.000007435 12 6 -0.000024651 -0.000032888 -0.000001550 13 6 -0.000004405 0.000040848 -0.000026535 14 6 -0.000036122 -0.000024510 -0.000010302 15 6 0.000021985 0.000009611 0.000004843 16 6 0.000021837 0.000022873 -0.000002038 17 6 0.000003824 0.000010804 -0.000010937 18 6 0.000000396 -0.000005705 0.000004787 19 6 -0.000053732 -0.000043752 -0.000001961 20 6 0.000002866 -0.000003036 0.000004144 21 6 -0.000010058 0.000003457 -0.000016440 22 6 0.000025558 -0.000011736 0.000018860 23 6 0.000004545 0.000027397 -0.000011184 24 6 0.000021930 -0.000009559 0.000009334 25 6 -0.000015889 0.000004823 -0.000001978 26 6 -0.000015011 -0.000000436 0.000014317 27 6 0.000003296 0.000009476 -0.000009954 28 6 -0.000020792 0.000004876 0.000027853 29 6 -0.000005548 -0.000001634 -0.000000412 30 6 0.000000823 0.000003916 -0.000009265 31 6 -0.000006770 0.000001412 0.000026465 32 1 0.000004785 0.000001661 -0.000000421 33 1 -0.000005944 0.000000023 0.000009246 34 1 -0.000001426 -0.000007149 0.000017422 35 1 0.000003032 -0.000004508 0.000000993 36 1 0.000002307 0.000000507 -0.000001134 37 1 0.000002064 -0.000004726 -0.000002193 38 1 0.000000561 -0.000000348 -0.000006345 39 1 -0.000006510 0.000002125 0.000000246 40 1 -0.000003153 -0.000000894 0.000000692 41 1 0.000002163 -0.000004254 -0.000004256 42 1 -0.000002405 0.000003436 -0.000000599 43 1 0.000004173 0.000001361 -0.000001533 44 1 0.000006192 0.000002786 0.000001612 45 1 0.000004818 0.000004606 -0.000002477 46 1 -0.000008990 -0.000005598 -0.000005347 47 1 -0.000006590 0.000002369 0.000000802 48 1 -0.000003019 0.000005094 0.000006280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053732 RMS 0.000014585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057022 RMS 0.000008420 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.26D-07 DEPred=-2.71D-07 R= 8.35D-01 Trust test= 8.35D-01 RLast= 5.83D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00204 0.00297 0.00326 0.00765 0.00917 Eigenvalues --- 0.01095 0.01112 0.01317 0.01600 0.01619 Eigenvalues --- 0.01796 0.01813 0.01966 0.02101 0.02103 Eigenvalues --- 0.02151 0.02163 0.02187 0.02191 0.02193 Eigenvalues --- 0.02205 0.02208 0.02217 0.02221 0.02226 Eigenvalues --- 0.02242 0.02252 0.02262 0.02273 0.02279 Eigenvalues --- 0.02372 0.02456 0.02500 0.02537 0.02600 Eigenvalues --- 0.02966 0.04134 0.04464 0.04935 0.05107 Eigenvalues --- 0.05432 0.05581 0.05615 0.05626 0.05884 Eigenvalues --- 0.06804 0.07901 0.08105 0.09500 0.12726 Eigenvalues --- 0.15720 0.15810 0.15957 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16008 0.16029 0.16112 0.16368 0.17195 Eigenvalues --- 0.18631 0.18947 0.20514 0.22029 0.22317 Eigenvalues --- 0.22600 0.22905 0.23341 0.23531 0.23767 Eigenvalues --- 0.24165 0.24480 0.24686 0.24970 0.24986 Eigenvalues --- 0.24995 0.25014 0.25239 0.25629 0.25893 Eigenvalues --- 0.26413 0.27949 0.28943 0.29182 0.30576 Eigenvalues --- 0.30948 0.32889 0.34102 0.34509 0.34548 Eigenvalues --- 0.34585 0.34646 0.34781 0.34961 0.35268 Eigenvalues --- 0.35398 0.35504 0.35530 0.35559 0.35567 Eigenvalues --- 0.35607 0.35790 0.35895 0.36047 0.36426 Eigenvalues --- 0.37164 0.39570 0.40119 0.41980 0.42588 Eigenvalues --- 0.43182 0.43412 0.44915 0.45859 0.46504 Eigenvalues --- 0.46802 0.46903 0.47019 0.47217 0.47583 Eigenvalues --- 0.47876 0.48226 0.48799 0.50180 0.52268 Eigenvalues --- 0.52698 0.53569 0.53997 0.56322 0.59880 Eigenvalues --- 0.64128 0.66241 1.28217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.40697045D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78921 0.14299 0.01091 0.02174 0.03515 Iteration 1 RMS(Cart)= 0.00072321 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27867 0.00000 0.00002 -0.00003 -0.00002 3.27865 R2 3.24816 0.00000 0.00000 -0.00002 -0.00002 3.24814 R3 2.56245 -0.00002 -0.00001 -0.00002 -0.00003 2.56242 R4 2.53672 0.00003 0.00002 0.00003 0.00005 2.53677 R5 2.64978 0.00003 0.00002 0.00004 0.00006 2.64984 R6 1.83790 0.00002 0.00001 0.00003 0.00004 1.83794 R7 2.55476 0.00002 0.00002 -0.00002 -0.00001 2.55475 R8 2.54317 -0.00003 -0.00001 -0.00001 -0.00003 2.54314 R9 2.73158 0.00002 0.00001 0.00006 0.00007 2.73164 R10 2.49403 -0.00001 0.00000 0.00000 -0.00001 2.49402 R11 2.56897 0.00001 0.00000 0.00003 0.00003 2.56900 R12 2.49344 0.00004 0.00001 0.00002 0.00004 2.49348 R13 2.46051 0.00001 -0.00001 0.00005 0.00004 2.46055 R14 2.60681 0.00000 0.00000 0.00000 0.00000 2.60682 R15 2.19101 0.00002 0.00000 0.00002 0.00002 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04203 0.00000 0.00000 -0.00002 -0.00001 2.04202 R18 2.93603 0.00000 -0.00001 0.00001 0.00000 2.93603 R19 2.06131 0.00000 0.00001 -0.00004 -0.00003 2.06127 R20 2.06083 0.00000 0.00000 -0.00002 -0.00002 2.06081 R21 2.95587 0.00002 -0.00004 0.00016 0.00012 2.95599 R22 2.88423 -0.00002 -0.00002 -0.00001 -0.00003 2.88420 R23 2.90159 -0.00001 0.00000 -0.00003 -0.00003 2.90156 R24 2.84639 0.00001 0.00000 -0.00001 -0.00001 2.84639 R25 2.06454 -0.00001 0.00001 -0.00004 -0.00003 2.06450 R26 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06327 R27 2.06464 0.00000 0.00001 -0.00002 -0.00001 2.06464 R28 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06416 R29 2.58124 0.00000 0.00000 0.00001 0.00000 2.58124 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78692 0.00001 0.00000 0.00004 0.00003 2.78696 R32 2.71368 0.00000 0.00001 -0.00004 -0.00003 2.71365 R33 2.64513 0.00000 -0.00002 0.00004 0.00002 2.64516 R34 2.64426 -0.00001 -0.00002 0.00004 0.00002 2.64429 R35 2.61832 0.00002 0.00001 0.00001 0.00002 2.61834 R36 2.04966 0.00000 0.00000 -0.00002 -0.00002 2.04964 R37 2.64423 -0.00001 -0.00002 0.00003 0.00001 2.64424 R38 2.04839 -0.00001 0.00000 -0.00001 -0.00001 2.04838 R39 2.64312 0.00000 -0.00001 0.00002 0.00001 2.64313 R40 2.61949 0.00002 0.00001 0.00001 0.00002 2.61951 R41 2.04850 -0.00001 0.00000 -0.00001 -0.00001 2.04849 R42 2.04768 0.00000 0.00000 -0.00001 -0.00001 2.04767 R43 2.63338 0.00001 0.00000 0.00001 0.00001 2.63339 R44 2.63566 -0.00001 0.00000 -0.00002 -0.00002 2.63564 R45 2.61836 -0.00001 -0.00001 0.00000 -0.00001 2.61835 R46 2.04398 0.00000 0.00000 0.00001 0.00001 2.04399 R47 2.61768 0.00000 -0.00001 0.00002 0.00002 2.61769 R48 2.62744 0.00000 0.00000 -0.00002 -0.00002 2.62743 R49 2.04689 0.00000 0.00000 0.00001 0.00001 2.04690 R50 2.61558 0.00001 0.00000 0.00002 0.00002 2.61560 R51 2.04747 0.00000 0.00000 -0.00001 -0.00001 2.04747 A1 1.56247 0.00000 -0.00001 0.00000 -0.00001 1.56246 A2 1.86587 0.00000 -0.00002 0.00007 0.00005 1.86592 A3 1.91285 -0.00001 -0.00001 0.00003 0.00002 1.91287 A4 2.10813 0.00000 -0.00002 0.00000 -0.00002 2.10811 A5 2.26002 0.00002 0.00002 -0.00001 0.00001 2.26003 A6 1.78672 0.00003 0.00001 -0.00001 -0.00001 1.78672 A7 1.78519 0.00001 0.00000 -0.00003 -0.00003 1.78515 A8 1.95867 0.00001 0.00001 -0.00003 -0.00001 1.95866 A9 2.01082 -0.00002 0.00000 0.00002 0.00002 2.01084 A10 2.12207 0.00001 0.00001 -0.00002 -0.00001 2.12207 A11 2.15027 0.00001 -0.00001 0.00000 -0.00001 2.15026 A12 1.92916 0.00000 0.00001 0.00000 0.00001 1.92917 A13 2.14416 -0.00001 0.00001 -0.00006 -0.00005 2.14411 A14 2.20985 0.00001 -0.00002 0.00006 0.00004 2.20990 A15 1.95482 0.00000 0.00001 -0.00004 -0.00004 1.95478 A16 1.90495 0.00000 0.00000 -0.00007 -0.00007 1.90489 A17 1.85667 0.00000 -0.00004 0.00009 0.00005 1.85672 A18 1.92908 0.00000 0.00001 0.00003 0.00004 1.92912 A19 1.91788 0.00000 0.00001 0.00002 0.00003 1.91791 A20 1.89836 0.00000 0.00002 -0.00005 -0.00002 1.89833 A21 1.91600 0.00000 0.00000 -0.00003 -0.00003 1.91597 A22 1.92933 0.00000 0.00000 0.00002 0.00002 1.92935 A23 1.86739 0.00000 -0.00001 0.00006 0.00005 1.86744 A24 1.91630 0.00000 -0.00001 0.00002 0.00001 1.91631 A25 1.90713 -0.00001 0.00002 -0.00008 -0.00006 1.90706 A26 1.92705 0.00000 0.00000 0.00001 0.00001 1.92706 A27 1.94254 0.00000 0.00002 0.00000 0.00003 1.94257 A28 1.92716 0.00000 0.00004 -0.00011 -0.00007 1.92708 A29 1.88485 0.00000 -0.00004 0.00007 0.00003 1.88488 A30 1.91531 0.00000 -0.00004 0.00015 0.00011 1.91542 A31 1.90342 0.00000 0.00001 -0.00006 -0.00005 1.90336 A32 1.88940 0.00000 0.00000 -0.00004 -0.00004 1.88936 A33 1.92055 0.00002 0.00000 0.00015 0.00015 1.92070 A34 1.92753 -0.00001 0.00001 -0.00009 -0.00009 1.92744 A35 1.92825 -0.00001 0.00000 -0.00007 -0.00006 1.92819 A36 1.89971 0.00000 0.00000 -0.00001 -0.00001 1.89970 A37 1.89529 0.00000 0.00000 0.00004 0.00004 1.89533 A38 1.89178 0.00000 -0.00001 -0.00002 -0.00003 1.89176 A39 1.98444 -0.00001 0.00000 0.00002 0.00001 1.98445 A40 2.14279 -0.00002 -0.00006 0.00005 -0.00001 2.14279 A41 2.15589 0.00003 0.00006 -0.00007 -0.00001 2.15588 A42 1.92606 0.00001 0.00001 0.00002 0.00003 1.92609 A43 2.11154 0.00000 0.00001 -0.00004 -0.00003 2.11151 A44 2.24532 -0.00001 -0.00002 0.00002 0.00000 2.24532 A45 1.99302 -0.00001 -0.00001 0.00000 -0.00002 1.99301 A46 2.08164 0.00001 0.00001 0.00001 0.00002 2.08166 A47 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A48 2.11405 0.00000 0.00000 0.00001 0.00001 2.11406 A49 2.09038 0.00000 0.00001 -0.00001 -0.00001 2.09037 A50 2.07876 0.00000 -0.00001 0.00000 0.00000 2.07875 A51 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A52 2.09905 0.00000 -0.00001 0.00004 0.00002 2.09907 A53 2.07726 0.00000 0.00001 -0.00003 -0.00002 2.07724 A54 2.08895 0.00000 0.00001 -0.00003 -0.00003 2.08893 A55 2.10079 0.00000 0.00001 -0.00003 -0.00002 2.10077 A56 2.09340 0.00000 -0.00001 0.00006 0.00005 2.09345 A57 2.09223 -0.00001 0.00000 -0.00003 -0.00003 2.09220 A58 2.09464 0.00000 0.00001 -0.00003 -0.00002 2.09462 A59 2.09631 0.00000 -0.00001 0.00006 0.00005 2.09636 A60 2.08968 0.00000 0.00001 -0.00005 -0.00004 2.08963 A61 2.09332 0.00000 -0.00001 0.00006 0.00005 2.09338 A62 2.10018 0.00000 0.00000 -0.00001 -0.00001 2.10017 A63 2.10591 0.00000 0.00000 0.00002 0.00002 2.10593 A64 2.08395 0.00000 -0.00001 0.00000 0.00000 2.08394 A65 2.09332 0.00000 0.00000 -0.00002 -0.00002 2.09330 A66 2.09811 0.00001 -0.00001 0.00003 0.00002 2.09813 A67 2.14014 -0.00001 0.00000 -0.00001 -0.00001 2.14013 A68 2.04443 0.00000 0.00001 -0.00002 -0.00001 2.04442 A69 2.09333 0.00000 -0.00001 0.00001 0.00001 2.09334 A70 2.08761 0.00000 0.00001 0.00002 0.00003 2.08764 A71 2.10220 0.00000 0.00000 -0.00003 -0.00003 2.10217 A72 2.07072 0.00000 0.00000 -0.00001 -0.00002 2.07070 A73 2.07574 0.00000 -0.00001 0.00003 0.00002 2.07576 A74 2.13672 0.00000 0.00001 -0.00001 0.00000 2.13672 A75 2.06328 0.00000 -0.00001 0.00001 0.00000 2.06329 A76 2.09997 0.00000 0.00001 0.00001 0.00002 2.09999 A77 2.11993 0.00000 0.00000 -0.00002 -0.00002 2.11991 A78 2.08117 0.00000 0.00001 -0.00002 -0.00001 2.08116 A79 2.11959 0.00000 -0.00001 -0.00002 -0.00003 2.11956 A80 2.08242 0.00000 0.00000 0.00004 0.00004 2.08246 A81 2.08468 0.00000 0.00001 -0.00003 -0.00002 2.08466 A82 2.05103 0.00001 0.00000 0.00000 0.00001 2.05104 A83 2.14743 0.00000 -0.00001 0.00002 0.00001 2.14744 A84 3.14003 0.00002 0.00020 0.00029 0.00049 3.14053 A85 3.14439 -0.00006 -0.00028 -0.00172 -0.00200 3.14239 D1 -0.00057 0.00001 -0.00010 0.00049 0.00039 -0.00018 D2 3.12885 0.00000 -0.00017 0.00033 0.00016 3.12901 D3 0.00843 0.00000 0.00010 -0.00048 -0.00038 0.00805 D4 -3.11082 0.00000 0.00001 -0.00017 -0.00015 -3.11097 D5 1.22215 0.00000 -0.00028 0.00074 0.00046 1.22261 D6 -0.89444 0.00000 -0.00026 0.00072 0.00045 -0.89399 D7 -2.99343 0.00000 -0.00026 0.00066 0.00040 -2.99303 D8 0.00635 0.00000 0.00003 -0.00020 -0.00017 0.00618 D9 3.08347 0.00000 -0.00013 0.00009 -0.00004 3.08343 D10 -0.00799 0.00000 -0.00003 0.00019 0.00016 -0.00783 D11 3.13801 0.00000 0.00001 0.00018 0.00019 3.13820 D12 -3.07779 0.00001 0.00016 -0.00015 0.00001 -3.07778 D13 0.06821 0.00001 0.00019 -0.00015 0.00004 0.06825 D14 -1.60252 0.00000 -0.00011 0.00022 0.00011 -1.60242 D15 2.53866 0.00000 -0.00012 0.00025 0.00012 2.53879 D16 0.49322 0.00000 -0.00013 0.00028 0.00015 0.49338 D17 1.46034 0.00000 -0.00032 0.00058 0.00027 1.46060 D18 -0.68166 0.00000 -0.00033 0.00061 0.00028 -0.68138 D19 -2.72710 0.00000 -0.00033 0.00065 0.00032 -2.72679 D20 -0.00292 0.00000 -0.00003 0.00016 0.00014 -0.00278 D21 3.13188 0.00000 -0.00002 0.00009 0.00007 3.13195 D22 -0.00164 0.00000 0.00001 -0.00006 -0.00005 -0.00169 D23 -3.13632 0.00000 0.00000 0.00002 0.00002 -3.13630 D24 0.00569 0.00000 0.00001 -0.00008 -0.00007 0.00562 D25 -3.14051 0.00000 -0.00003 -0.00007 -0.00010 -3.14061 D26 -0.00748 0.00000 0.00006 -0.00035 -0.00029 -0.00778 D27 -3.13680 0.00000 0.00014 -0.00020 -0.00005 -3.13686 D28 0.01440 0.00000 0.00001 -0.00003 -0.00001 0.01439 D29 -3.13844 0.00000 -0.00002 0.00015 0.00013 -3.13831 D30 0.93111 0.00000 -0.00023 0.00071 0.00048 0.93158 D31 3.05551 0.00000 -0.00024 0.00073 0.00049 3.05600 D32 -1.11177 0.00000 -0.00024 0.00071 0.00047 -1.11130 D33 3.05936 0.00000 -0.00022 0.00062 0.00040 3.05976 D34 -1.09943 0.00000 -0.00024 0.00065 0.00041 -1.09902 D35 1.01648 0.00000 -0.00023 0.00062 0.00039 1.01687 D36 -1.12853 0.00000 -0.00019 0.00060 0.00042 -1.12812 D37 0.99587 0.00000 -0.00020 0.00063 0.00043 0.99630 D38 3.11177 0.00000 -0.00019 0.00060 0.00041 3.11218 D39 -1.03162 0.00000 -0.00011 0.00014 0.00003 -1.03159 D40 1.10006 0.00000 -0.00011 0.00025 0.00014 1.10019 D41 -3.12038 0.00000 -0.00011 0.00017 0.00006 -3.12032 D42 3.13516 -0.00001 -0.00009 0.00014 0.00005 3.13520 D43 -1.01636 0.00000 -0.00010 0.00025 0.00015 -1.01620 D44 1.04639 0.00000 -0.00010 0.00017 0.00008 1.04647 D45 1.03127 0.00000 -0.00011 0.00022 0.00011 1.03138 D46 -3.12024 0.00001 -0.00012 0.00034 0.00022 -3.12002 D47 -1.05750 0.00000 -0.00012 0.00026 0.00014 -1.05736 D48 -0.03401 0.00000 -0.00006 -0.00003 -0.00009 -0.03409 D49 -3.14047 0.00000 -0.00002 -0.00008 -0.00010 -3.14056 D50 2.03936 0.00000 -0.00005 -0.00007 -0.00013 2.03924 D51 -1.06710 0.00000 -0.00001 -0.00012 -0.00014 -1.06723 D52 -2.13445 0.00000 -0.00005 -0.00009 -0.00014 -2.13460 D53 1.04227 0.00000 -0.00001 -0.00014 -0.00016 1.04212 D54 1.00246 0.00001 -0.00002 0.00043 0.00041 1.00286 D55 3.10017 0.00001 -0.00002 0.00045 0.00043 3.10060 D56 -1.09022 0.00000 -0.00002 0.00032 0.00031 -1.08992 D57 -1.13606 0.00000 -0.00006 0.00047 0.00040 -1.13566 D58 0.96165 0.00000 -0.00006 0.00049 0.00043 0.96208 D59 3.05445 -0.00001 -0.00006 0.00036 0.00030 3.05475 D60 3.08016 0.00000 -0.00004 0.00047 0.00043 3.08059 D61 -1.10531 0.00000 -0.00004 0.00049 0.00045 -1.10486 D62 0.98749 0.00000 -0.00004 0.00037 0.00033 0.98781 D63 2.36513 0.00000 0.00056 -0.00112 -0.00057 2.36456 D64 -0.78983 -0.00001 0.00047 -0.00130 -0.00082 -0.79066 D65 -1.77044 0.00000 0.00059 -0.00109 -0.00051 -1.77094 D66 1.35779 0.00000 0.00050 -0.00127 -0.00077 1.35702 D67 0.30517 0.00000 0.00057 -0.00111 -0.00054 0.30464 D68 -2.84979 -0.00001 0.00049 -0.00128 -0.00079 -2.85058 D69 -0.01453 0.00000 -0.00009 0.00039 0.00030 -0.01422 D70 3.13928 0.00000 -0.00005 0.00019 0.00015 3.13942 D71 3.10254 0.00000 0.00001 0.00005 0.00006 3.10259 D72 -0.02685 0.00000 0.00004 -0.00014 -0.00010 -0.02695 D73 2.83027 0.00000 -0.00017 0.00034 0.00017 2.83045 D74 -0.31033 0.00000 -0.00017 0.00039 0.00022 -0.31011 D75 -0.32408 0.00000 -0.00020 0.00054 0.00034 -0.32375 D76 2.81850 0.00000 -0.00021 0.00059 0.00038 2.81888 D77 3.12995 0.00000 0.00000 0.00008 0.00008 3.13003 D78 -0.03184 0.00000 -0.00001 0.00013 0.00012 -0.03172 D79 -0.01263 0.00000 0.00001 0.00003 0.00004 -0.01259 D80 3.10876 0.00000 -0.00001 0.00008 0.00008 3.10884 D81 -3.13357 0.00000 0.00000 -0.00008 -0.00008 -3.13365 D82 0.00265 0.00000 0.00001 -0.00008 -0.00008 0.00257 D83 0.00900 0.00000 0.00000 -0.00004 -0.00004 0.00896 D84 -3.13797 0.00000 0.00000 -0.00004 -0.00004 -3.13801 D85 0.00731 0.00000 -0.00001 -0.00002 -0.00002 0.00729 D86 3.13882 0.00000 -0.00001 0.00002 0.00001 3.13883 D87 -3.11433 0.00000 0.00000 -0.00007 -0.00006 -3.11439 D88 0.01718 0.00000 0.00000 -0.00003 -0.00003 0.01715 D89 3.13977 0.00000 0.00001 0.00003 0.00004 3.13981 D90 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D91 0.00822 0.00000 0.00001 0.00000 0.00000 0.00822 D92 -3.12980 0.00000 0.00001 -0.00003 -0.00003 -3.12983 D93 3.13985 0.00000 0.00000 -0.00004 -0.00004 3.13981 D94 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00064 D95 -0.00532 0.00000 0.00000 -0.00001 -0.00001 -0.00533 D96 3.13867 0.00000 0.00000 0.00002 0.00002 3.13868 D97 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D98 -3.13631 0.00000 0.00000 0.00002 0.00002 -3.13629 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D101 -3.10743 0.00000 0.00003 -0.00005 -0.00002 -3.10744 D102 0.02509 0.00000 0.00002 0.00007 0.00009 0.02518 D103 0.00091 0.00000 -0.00001 0.00000 -0.00001 0.00091 D104 3.13343 0.00000 -0.00002 0.00012 0.00010 3.13353 D105 -0.02521 0.00000 -0.00005 0.00000 -0.00005 -0.02526 D106 3.10557 0.00000 -0.00003 0.00008 0.00006 3.10563 D107 -3.13268 0.00000 -0.00001 -0.00005 -0.00006 -3.13275 D108 -0.00190 0.00000 0.00001 0.00003 0.00004 -0.00186 D109 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D110 0.00070 0.00000 0.00000 -0.00005 -0.00005 0.00065 D111 0.00799 0.00000 0.00001 -0.00012 -0.00011 0.00788 D112 -3.13174 0.00000 0.00001 -0.00017 -0.00016 -3.13190 D113 -3.14111 0.00000 0.00000 0.00002 0.00002 -3.14109 D114 -0.00079 0.00000 0.00000 -0.00002 -0.00002 -0.00081 D115 -0.00138 0.00000 0.00000 0.00007 0.00007 -0.00131 D116 3.13893 0.00000 0.00000 0.00003 0.00003 3.13897 D117 0.00042 0.00000 0.00000 -0.00004 -0.00003 0.00039 D118 3.14133 0.00000 0.00000 -0.00003 -0.00003 3.14130 D119 -3.13988 0.00000 0.00001 0.00000 0.00001 -3.13987 D120 0.00103 0.00000 0.00000 0.00000 0.00001 0.00104 D121 3.13222 0.00000 0.00001 0.00007 0.00008 3.13230 D122 0.00124 0.00000 -0.00001 -0.00001 -0.00002 0.00122 D123 -0.00871 0.00000 0.00001 0.00007 0.00008 -0.00862 D124 -3.13968 0.00000 -0.00001 -0.00002 -0.00002 -3.13971 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003208 0.000006 NO RMS Displacement 0.000723 0.000004 NO Predicted change in Energy=-8.803657D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989495 7.925939 6.669061 2 9 0 -2.026701 10.802797 2.837060 3 9 0 2.392749 9.501128 -0.017004 4 8 0 1.075325 8.397487 4.448751 5 7 0 1.119709 11.157186 5.091119 6 7 0 2.131288 10.894726 5.948732 7 7 0 2.730660 12.511481 4.484024 8 7 0 -0.506648 7.357720 6.483955 9 7 0 3.781741 4.284128 11.990921 10 6 0 3.068707 11.731317 5.544775 11 6 0 1.498492 12.116088 4.226172 12 6 0 -0.106600 10.393280 5.137496 13 6 0 -0.065599 9.168129 4.182905 14 6 0 -1.361493 8.311150 4.364850 15 6 0 -1.361034 7.093701 3.429224 16 6 0 -1.492962 7.854442 5.794151 17 6 0 -2.206123 7.240073 8.036665 18 6 0 -0.887399 7.011404 7.763811 19 6 0 2.993866 4.748167 11.278015 20 6 0 0.112370 6.436051 8.682748 21 6 0 -0.105036 6.411724 10.065305 22 6 0 0.834144 5.856707 10.919523 23 6 0 2.016760 5.322392 10.396184 24 6 0 2.249702 5.350827 9.017328 25 6 0 1.301517 5.904643 8.171313 26 6 0 0.051704 9.656388 2.741625 27 6 0 1.177511 9.340379 1.983584 28 6 0 1.296772 9.820462 0.689328 29 6 0 0.328926 10.617754 0.100736 30 6 0 -0.799822 10.939854 0.845934 31 6 0 -0.916985 10.458120 2.138209 32 1 0 4.029283 11.785331 6.036677 33 1 0 0.852506 12.488325 3.443987 34 1 0 0.936646 7.975998 5.314229 35 1 0 -2.220282 8.943255 4.127245 36 1 0 -2.754037 7.027396 8.942351 37 1 0 -1.006233 6.845700 10.484727 38 1 0 0.661284 5.843101 11.989522 39 1 0 3.168041 4.938542 8.615141 40 1 0 1.476274 5.924005 7.102091 41 1 0 1.957325 8.727274 2.414772 42 1 0 0.458327 10.976446 -0.913098 43 1 0 -1.588812 11.559903 0.437343 44 1 0 -0.944084 11.045661 4.886857 45 1 0 -0.220456 10.056618 6.168496 46 1 0 -0.474877 6.482314 3.610966 47 1 0 -2.251452 6.483250 3.597125 48 1 0 -1.354865 7.414248 2.385030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887486 0.000000 3 F 8.726582 5.419553 0.000000 4 O 4.655630 4.243303 4.785039 0.000000 5 N 5.460441 3.886678 5.518703 2.833821 0.000000 6 N 5.962800 5.194210 6.131923 3.098580 1.351916 7 N 7.649951 5.316444 5.425465 4.434673 2.190398 8 N 2.553755 5.242038 7.433920 2.779534 4.361304 9 N 9.350648 12.650068 13.165738 9.007150 10.096168 10 C 7.242011 5.844404 6.030261 4.035996 2.081832 11 C 6.608107 4.010156 5.063819 3.749214 1.345772 12 C 4.092010 3.024317 5.797547 2.419609 1.445523 13 C 4.034002 2.886063 4.877869 1.402237 2.487198 14 C 2.847484 2.997491 5.891607 2.439790 3.844964 15 C 3.720356 3.814598 5.635874 2.945359 5.042607 16 C 1.734989 4.209758 7.181912 2.949763 4.269476 17 C 1.718844 6.305639 9.545867 4.998063 5.922936 18 C 2.540405 6.320248 8.803361 4.094281 5.325342 19 C 8.193980 11.537520 12.269044 7.977293 9.103059 20 C 3.987013 7.603695 9.501606 4.764583 6.016947 21 C 4.706105 8.673053 10.836803 6.073071 6.982975 22 C 6.080161 9.898204 11.632656 6.955906 7.883331 23 C 6.762580 10.174712 11.226651 6.761248 7.936828 24 C 6.292435 9.284789 9.943069 5.615443 7.099705 25 C 4.975458 7.970144 9.009663 4.485856 6.091786 26 C 5.260047 2.375527 3.621413 2.355187 2.985490 27 C 6.427929 3.624094 2.346273 2.641313 3.600126 28 C 7.597270 4.077157 1.342403 4.025811 4.603688 29 C 7.835859 3.615341 2.349486 4.938818 5.081363 30 C 6.912826 2.342776 3.606537 4.791669 4.664057 31 C 5.588905 1.355973 4.063879 3.681590 3.654654 32 H 8.034803 6.919383 6.674045 4.767060 3.123183 33 H 6.780667 3.391047 4.824330 4.218311 2.134566 34 H 4.153631 4.786291 5.733089 0.972594 3.194253 35 H 2.843844 2.271552 6.226242 3.355928 4.121418 36 H 2.455742 7.215072 10.624444 6.060826 6.847851 37 H 4.433909 8.671032 11.353005 6.570688 7.224926 38 H 6.780391 10.751344 12.670272 7.972424 8.719955 39 H 7.115266 9.734529 9.794498 5.805392 7.435451 40 H 4.913079 7.366406 8.019804 3.649533 5.617591 41 H 6.573594 4.512049 2.588818 2.241373 3.710648 42 H 8.870299 4.502132 2.592593 5.981733 6.043237 43 H 7.348599 2.554133 4.505310 5.761067 5.399620 44 H 4.134322 2.330818 6.129265 3.358984 2.076873 45 H 3.529580 3.862352 6.737791 2.718325 2.041576 46 H 4.214178 4.655498 5.522561 2.602479 5.156354 47 H 3.473161 4.391662 6.613480 3.931541 5.953354 48 H 4.613758 3.483957 4.916243 3.336394 5.239849 6 7 8 9 10 6 N 0.000000 7 N 2.262413 0.000000 8 N 4.444725 6.406335 0.000000 9 N 9.106704 11.186939 7.626527 0.000000 10 C 1.319781 1.359457 5.726567 9.875315 0.000000 11 C 2.204397 1.319492 5.635622 11.262511 2.086226 12 C 2.432631 3.600534 3.344789 9.970475 3.469697 13 C 3.305388 4.368952 2.960901 9.981012 4.271826 14 C 4.624182 5.865381 2.475963 10.041251 5.719829 15 C 5.743868 6.870728 3.182933 10.375187 6.753195 16 C 4.733118 6.422105 1.302067 8.886483 5.991759 17 C 6.043929 8.048653 2.304987 7.760687 7.362378 18 C 5.242820 7.355147 1.379470 6.863481 6.546180 19 C 8.180800 10.319720 6.484318 1.159445 9.035487 20 C 5.606305 7.835533 2.463199 5.388790 6.828371 21 C 6.484182 8.740646 3.725891 4.831324 7.668501 22 C 7.195344 9.449784 4.870834 3.508451 8.269959 23 C 7.130487 9.335217 5.080913 2.595445 8.106607 24 C 6.337596 8.488647 4.247712 3.511018 7.310270 25 C 5.525334 7.699925 2.868461 4.833941 6.631123 26 C 4.017920 4.285361 4.427264 11.328011 4.611431 27 C 4.364411 4.326704 5.198141 11.510625 4.687782 28 C 5.432475 4.867991 6.549437 12.827785 5.510580 29 C 6.125706 5.344881 7.216058 13.907310 6.195482 30 C 5.884895 5.307544 6.686174 13.765906 6.137674 31 C 4.899253 4.798381 5.354098 12.540819 5.395505 32 H 2.098404 2.150453 6.354405 9.580310 1.080551 33 H 3.232427 2.147015 6.116520 12.204071 3.146096 34 H 3.216945 4.947559 1.957963 8.142646 4.324495 35 H 5.105116 6.113212 3.317310 10.934768 6.144599 36 H 6.912625 8.946159 3.347176 7.715937 8.220386 37 H 6.842068 9.059463 4.064225 5.635154 8.054658 38 H 8.010678 10.250956 5.828327 3.488216 9.055470 39 H 6.607626 8.637524 4.888529 3.492961 7.455119 40 H 5.144642 7.198791 2.523808 5.648454 6.219803 41 H 4.149335 4.381789 4.950262 10.713201 4.478433 42 H 7.063298 6.053821 8.291124 14.911268 7.006286 43 H 6.682590 5.994912 7.442509 14.671909 6.914313 44 H 3.257033 3.976763 4.042645 10.886665 4.123769 45 H 2.506276 4.192002 2.732302 9.123588 3.743293 46 H 5.632639 6.883934 3.003566 9.652693 6.621831 47 H 6.648276 7.870679 3.484656 10.568414 7.722671 48 H 6.080045 6.861419 4.186150 11.333822 6.941834 11 12 13 14 15 11 C 0.000000 12 C 2.524857 0.000000 13 C 3.337472 1.553680 0.000000 14 C 4.761965 2.550883 1.564244 0.000000 15 C 5.834072 3.921609 2.559187 1.535441 0.000000 16 C 5.437738 2.966293 2.521756 1.506243 2.487773 17 C 7.212458 4.770313 4.811518 3.916992 4.686589 18 C 6.653207 4.352500 4.260246 3.669746 4.361164 19 C 10.307808 8.898661 8.901515 8.913801 9.277404 20 C 7.351546 5.317558 5.267306 4.932800 5.495721 21 C 8.319047 6.335305 6.496303 6.138541 6.788240 22 C 9.188153 7.409273 7.560229 7.335451 7.902756 23 C 9.191951 7.607652 7.598075 7.531417 7.942642 24 C 8.323957 6.784659 6.580582 6.591645 6.877641 25 C 7.361045 5.597741 5.331674 5.231831 5.566907 26 C 3.216707 2.511627 1.526252 2.538041 3.005991 27 C 3.582848 3.564366 2.532194 3.629915 3.685328 28 C 4.221358 4.699337 3.806137 4.780571 4.691075 29 C 4.542259 5.060536 4.349847 5.134259 5.133590 30 C 4.253444 4.381416 3.848827 4.428130 4.667037 31 C 3.597636 3.107515 2.563146 3.124900 3.630869 32 H 3.129254 4.455543 5.201373 6.627625 7.606952 33 H 1.080588 2.859558 3.523155 4.816490 5.831119 34 H 4.317394 2.638721 1.924985 2.509002 3.100166 35 H 4.889370 2.755146 2.167101 1.092489 2.155548 36 H 8.137637 5.728440 5.870499 4.953859 5.686777 37 H 8.556877 6.479780 6.781698 6.302908 7.068770 38 H 10.016031 8.260995 8.516304 8.265501 8.884395 39 H 8.577156 7.250618 6.927521 7.067965 7.214636 40 H 6.827393 5.132207 4.628538 4.609107 4.786279 41 H 3.869853 3.801130 2.722659 3.871759 3.835255 42 H 5.365894 6.104827 5.432656 6.186460 6.102585 43 H 4.918944 5.064523 4.697871 5.102096 5.380538 44 H 2.747453 1.090779 2.189158 2.815009 4.232792 45 H 3.311921 1.090534 2.180817 2.757129 4.193257 46 H 6.001007 4.214449 2.776369 2.167734 1.091833 47 H 6.796076 4.718206 3.511362 2.173165 1.092559 48 H 5.799893 4.243685 2.823235 2.173514 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432060 0.000000 18 C 2.226427 1.365932 0.000000 19 C 7.736494 6.614819 5.704042 0.000000 20 C 3.596237 2.537575 1.474794 4.229348 0.000000 21 C 4.717046 3.035804 2.503714 3.720387 1.399757 22 C 5.972922 4.412232 3.775653 2.453931 2.420694 23 C 6.317288 5.203611 4.268055 1.436001 2.793349 24 C 5.537553 4.938150 3.764336 2.455134 2.420297 25 C 4.154723 3.755668 2.486430 3.721973 1.399296 26 C 3.866642 6.242901 5.753277 10.277009 6.758047 27 C 4.884655 7.245692 6.564983 10.524923 7.378919 28 C 6.140609 8.538855 7.918946 11.862909 8.760811 29 C 6.585602 8.989671 8.556163 12.902927 9.549056 30 C 5.872399 8.208086 7.955967 12.710523 9.084713 31 C 4.525130 6.841746 6.597584 11.464483 7.750330 32 H 6.782765 7.971174 7.067328 8.835462 7.138536 33 H 5.700646 7.615251 7.189214 11.219067 8.038808 34 H 2.479535 4.222586 3.202815 7.086451 3.794441 35 H 2.119690 4.264340 4.328190 9.793856 5.699118 36 H 3.490770 1.079680 2.207612 6.609735 2.938260 37 H 4.822444 2.754682 2.728546 4.585820 2.160142 38 H 6.860676 5.079235 4.649730 2.673212 3.404063 39 H 6.179434 5.874804 4.633370 2.675347 3.403561 40 H 3.775402 4.020636 2.684634 4.596088 2.149628 41 H 4.907802 7.152045 6.296735 9.770608 6.923950 42 H 7.651250 10.057735 9.634380 13.922775 10.621447 43 H 6.514217 8.763087 8.652049 13.598561 9.855688 44 H 3.362786 5.098679 4.955330 9.798611 6.064107 45 H 2.570795 3.919930 3.501881 8.038577 4.420492 46 H 2.772279 4.812299 4.206689 8.592037 5.105877 47 H 2.698592 4.503816 4.415978 9.461499 5.608338 48 H 3.440196 5.718038 5.414064 10.252055 6.539947 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.407933 1.399271 0.000000 24 C 2.787211 2.424472 1.398682 0.000000 25 C 2.413033 2.788081 2.408452 1.386185 0.000000 26 C 8.011785 9.051398 9.013170 7.921711 6.717078 27 C 8.691154 9.597129 9.360577 8.157186 7.078676 28 C 10.074398 10.980996 10.722596 9.499542 8.444747 29 C 10.824585 11.830848 11.699824 10.532593 9.396466 30 C 10.294829 11.401115 11.432248 10.358982 9.134011 31 C 8.937082 10.067320 10.157594 9.134256 7.877452 32 H 7.886577 8.318634 8.051405 7.311226 6.824945 33 H 9.037910 9.993114 10.051822 9.162869 8.117517 34 H 5.109283 5.993431 5.833912 4.725313 3.547755 35 H 6.792898 8.061720 8.388252 7.536525 6.163661 36 H 2.942326 4.260840 5.270784 5.277680 4.278153 37 H 1.084622 2.134043 3.386265 3.871564 3.400468 38 H 2.147833 1.083957 2.155732 3.405780 3.872003 39 H 3.871211 3.405919 2.155204 1.084012 2.148080 40 H 3.393972 3.871646 3.391918 2.143562 1.083582 41 H 8.255044 9.046130 8.677539 7.421565 6.444772 42 H 11.902915 12.898212 12.739580 11.552921 10.438423 43 H 11.018302 12.176750 12.291672 11.265121 10.007510 44 H 6.999549 8.153551 8.477917 7.726072 6.500803 45 H 5.337012 6.428351 6.729887 6.030091 4.854542 46 H 6.465312 7.451170 7.320714 6.158925 4.928088 47 H 6.815392 7.970632 8.111254 7.135922 5.820788 48 H 7.845619 8.947361 8.939927 7.825470 6.543420 26 27 28 29 30 26 C 0.000000 27 C 1.393531 0.000000 28 C 2.406042 1.385569 0.000000 29 C 2.824070 2.428353 1.385223 0.000000 30 C 2.442545 2.786111 2.381863 1.390374 0.000000 31 C 1.394720 2.379110 2.721504 2.393548 1.384113 32 H 5.586672 5.526116 6.318344 7.091634 7.139951 33 H 3.025635 3.485394 3.860442 3.866588 3.446424 34 H 3.197675 3.607319 4.992139 5.876114 5.636083 35 H 2.755072 4.037077 4.995842 5.051256 4.095256 36 H 7.296080 8.320541 9.608468 10.028434 9.202079 37 H 8.305108 9.124779 10.492992 11.128267 10.474304 38 H 10.021793 10.612080 11.996567 12.816045 12.340635 39 H 8.152779 8.204628 9.494909 10.621164 10.588686 40 H 5.913860 6.161168 7.505873 8.506860 8.335398 41 H 2.145105 1.081634 2.146753 3.402993 3.867638 42 H 3.907031 3.403631 2.146406 1.083173 2.162977 43 H 3.409454 3.869068 3.378720 2.163024 1.083472 44 H 2.742936 3.979717 4.913431 4.970978 4.044882 45 H 3.460881 4.469989 5.690258 6.118366 5.426365 46 H 3.332834 3.680665 4.776813 5.483583 5.255536 47 H 4.013129 4.745996 5.672932 5.998100 5.434850 48 H 2.670727 3.206877 3.961874 4.279673 3.886745 31 32 33 34 35 31 C 0.000000 32 H 6.436234 0.000000 33 H 2.992974 4.160307 0.000000 34 H 4.436664 4.959572 4.885282 0.000000 35 H 2.819515 7.126036 4.740928 3.508662 0.000000 36 H 7.838430 8.780337 8.547567 5.261582 5.209670 37 H 9.095159 8.339156 9.212282 5.637942 6.803766 38 H 10.992620 9.060346 10.826898 7.013173 8.929153 39 H 9.439482 7.366731 9.439373 5.010118 8.075454 40 H 7.136247 6.481366 7.540630 2.774585 5.624065 41 H 3.366597 5.173288 4.052828 3.164341 4.520135 42 H 3.386830 7.855278 4.628752 6.929003 6.059197 43 H 2.134999 7.935134 3.982701 6.557922 4.567382 44 H 2.810873 5.157865 2.718619 3.625276 2.574064 45 H 4.109692 4.589783 3.806231 2.529355 3.066853 46 H 4.262805 7.368414 6.153210 2.669194 3.060917 47 H 4.439462 8.573862 6.761578 3.916722 2.516669 48 H 3.085096 7.837725 5.633839 3.761222 2.474292 36 37 38 39 40 36 H 0.000000 37 H 2.338109 0.000000 38 H 4.727813 2.459720 0.000000 39 H 6.288194 4.955519 4.299826 0.000000 40 H 4.743370 4.295880 4.955576 2.474375 0.000000 41 H 8.227746 8.800407 10.083353 7.366471 5.482763 42 H 11.092527 12.211405 13.887765 11.601128 9.529252 43 H 9.707550 11.113642 13.084249 11.547573 9.250782 44 H 5.989108 6.998549 8.949395 8.252671 6.082496 45 H 4.825919 5.436662 7.239858 6.607775 4.563879 46 H 5.823689 6.903838 8.479366 6.379330 4.038150 47 H 5.396308 7.008638 8.906523 7.545696 5.147183 48 H 6.716085 8.127108 9.938793 8.087032 5.699723 41 42 43 44 45 41 H 0.000000 42 H 4.287248 0.000000 43 H 4.950667 2.520891 0.000000 44 H 4.461423 5.967497 4.525295 0.000000 45 H 4.538759 7.173270 6.080984 1.773257 0.000000 46 H 3.519422 6.444784 6.090537 4.761532 4.402425 47 H 4.914001 6.919091 6.016287 4.918151 4.848283 48 H 3.563078 5.182139 4.586357 4.428887 4.752222 46 47 48 46 H 0.000000 47 H 1.776629 0.000000 48 H 1.773639 1.771948 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326963 0.0729486 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5597277198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5172765804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.000034 0.000202 -0.000145 Rot= 1.000000 -0.000004 0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 2375 2265. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2957 902. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776423 A.U. after 7 cycles NFock= 7 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 0.000004004 0.000024404 0.000010204 2 9 0.000006401 0.000005241 -0.000001638 3 9 0.000004098 0.000000694 -0.000004133 4 8 -0.000004845 -0.000009404 -0.000007805 5 7 -0.000044616 0.000023323 -0.000002897 6 7 0.000021989 0.000011244 -0.000018830 7 7 0.000005171 -0.000009080 0.000009280 8 7 -0.000015214 0.000012435 0.000004373 9 7 -0.000029146 -0.000032138 -0.000003592 10 6 0.000025072 -0.000000198 0.000024369 11 6 -0.000001927 -0.000022644 0.000003913 12 6 -0.000001871 -0.000023453 -0.000008787 13 6 -0.000012197 0.000026407 -0.000010555 14 6 0.000001091 -0.000012968 0.000000201 15 6 0.000011990 0.000010399 0.000008614 16 6 0.000025147 -0.000029212 -0.000012750 17 6 -0.000007123 -0.000019073 -0.000013133 18 6 0.000005965 0.000008059 0.000010609 19 6 0.000060308 0.000054931 0.000004512 20 6 0.000006586 -0.000001435 0.000004644 21 6 0.000003588 0.000001169 -0.000020901 22 6 0.000015320 -0.000012103 -0.000011105 23 6 -0.000034207 -0.000024112 0.000003512 24 6 -0.000003690 -0.000005884 0.000010775 25 6 -0.000016956 0.000010568 0.000006152 26 6 -0.000006260 -0.000011877 0.000003847 27 6 0.000004844 0.000001226 -0.000005744 28 6 -0.000011563 0.000000807 0.000014469 29 6 0.000007450 0.000001045 -0.000003689 30 6 0.000003044 -0.000000027 -0.000000460 31 6 -0.000010697 -0.000002929 0.000013989 32 1 0.000005231 0.000003027 -0.000000086 33 1 -0.000002324 0.000002718 0.000000080 34 1 -0.000001674 0.000006602 0.000000346 35 1 0.000002021 0.000005819 -0.000002929 36 1 0.000001553 -0.000002976 0.000000004 37 1 -0.000002251 0.000000855 -0.000001463 38 1 0.000003046 -0.000003642 -0.000002086 39 1 -0.000003237 -0.000001485 0.000002944 40 1 -0.000003219 0.000001908 -0.000003033 41 1 -0.000000276 0.000001239 -0.000000418 42 1 -0.000000695 0.000001298 0.000001778 43 1 -0.000000048 0.000001456 0.000000316 44 1 -0.000006942 0.000007119 -0.000005606 45 1 0.000008881 0.000000938 0.000003653 46 1 -0.000004595 0.000001163 -0.000002481 47 1 -0.000007340 -0.000003885 0.000000498 48 1 0.000000114 0.000002427 0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060308 RMS 0.000013153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000070237 RMS 0.000007763 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= 1.15D-08 DEPred=-8.80D-08 R=-1.31D-01 Trust test=-1.31D-01 RLast= 3.54D-03 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00187 0.00295 0.00314 0.00744 0.00914 Eigenvalues --- 0.01093 0.01112 0.01316 0.01617 0.01647 Eigenvalues --- 0.01796 0.01847 0.01972 0.02098 0.02104 Eigenvalues --- 0.02156 0.02162 0.02190 0.02191 0.02199 Eigenvalues --- 0.02207 0.02215 0.02220 0.02222 0.02242 Eigenvalues --- 0.02246 0.02252 0.02260 0.02274 0.02278 Eigenvalues --- 0.02373 0.02455 0.02501 0.02533 0.02965 Eigenvalues --- 0.03633 0.04424 0.04803 0.05066 0.05403 Eigenvalues --- 0.05538 0.05615 0.05622 0.05884 0.06207 Eigenvalues --- 0.06818 0.07983 0.08166 0.09492 0.12733 Eigenvalues --- 0.15256 0.15704 0.15953 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16028 0.16138 0.16351 0.17022 Eigenvalues --- 0.18595 0.18875 0.20407 0.22017 0.22339 Eigenvalues --- 0.22518 0.22868 0.23315 0.23521 0.23716 Eigenvalues --- 0.24245 0.24496 0.24768 0.24947 0.24982 Eigenvalues --- 0.24995 0.25015 0.25334 0.25706 0.25904 Eigenvalues --- 0.26379 0.27988 0.28914 0.29242 0.30602 Eigenvalues --- 0.31004 0.32867 0.34136 0.34495 0.34584 Eigenvalues --- 0.34602 0.34677 0.34793 0.34961 0.35263 Eigenvalues --- 0.35389 0.35503 0.35532 0.35563 0.35567 Eigenvalues --- 0.35609 0.35787 0.35896 0.36050 0.36474 Eigenvalues --- 0.37042 0.39466 0.40198 0.41987 0.42588 Eigenvalues --- 0.43190 0.43413 0.44784 0.45859 0.46623 Eigenvalues --- 0.46803 0.46932 0.47054 0.47309 0.47578 Eigenvalues --- 0.47832 0.48217 0.49322 0.50236 0.52404 Eigenvalues --- 0.52736 0.53556 0.53959 0.56278 0.60034 Eigenvalues --- 0.64069 0.66993 1.28120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.01004724D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.44826 0.46525 0.05060 0.01681 0.01908 Iteration 1 RMS(Cart)= 0.00055613 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27865 0.00000 0.00002 0.00001 0.00003 3.27868 R2 3.24814 0.00000 0.00001 -0.00002 0.00000 3.24814 R3 2.56242 -0.00001 0.00002 -0.00003 -0.00001 2.56241 R4 2.53677 0.00001 -0.00003 0.00004 0.00001 2.53678 R5 2.64984 0.00000 -0.00004 0.00005 0.00001 2.64985 R6 1.83794 0.00000 -0.00002 0.00002 0.00000 1.83793 R7 2.55475 0.00003 0.00001 0.00003 0.00004 2.55479 R8 2.54314 -0.00001 0.00001 -0.00003 -0.00002 2.54312 R9 2.73164 0.00001 -0.00004 0.00006 0.00001 2.73166 R10 2.49402 0.00000 0.00000 -0.00001 -0.00001 2.49402 R11 2.56900 0.00000 -0.00002 0.00002 0.00000 2.56900 R12 2.49348 0.00002 -0.00002 0.00004 0.00002 2.49350 R13 2.46055 -0.00001 -0.00003 0.00001 -0.00002 2.46053 R14 2.60682 0.00000 0.00000 0.00001 0.00000 2.60682 R15 2.19103 -0.00001 -0.00001 0.00001 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00001 2.04195 R17 2.04202 0.00000 0.00001 -0.00001 0.00000 2.04202 R18 2.93603 0.00000 0.00000 -0.00001 -0.00001 2.93602 R19 2.06127 0.00001 0.00003 -0.00001 0.00001 2.06129 R20 2.06081 0.00000 0.00001 -0.00001 0.00000 2.06081 R21 2.95599 -0.00001 -0.00008 0.00006 -0.00003 2.95596 R22 2.88420 -0.00002 0.00001 -0.00005 -0.00004 2.88416 R23 2.90156 -0.00001 0.00001 -0.00003 -0.00002 2.90154 R24 2.84639 0.00000 0.00001 0.00000 0.00000 2.84639 R25 2.06450 0.00000 0.00003 -0.00002 0.00001 2.06451 R26 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 R27 2.06464 0.00001 0.00001 0.00001 0.00002 2.06465 R28 2.06416 0.00000 0.00000 -0.00001 0.00000 2.06415 R29 2.58124 0.00000 0.00000 0.00000 -0.00001 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78696 0.00000 -0.00002 0.00002 0.00000 2.78695 R32 2.71365 0.00001 0.00002 -0.00001 0.00002 2.71367 R33 2.64516 -0.00002 -0.00002 0.00000 -0.00002 2.64513 R34 2.64429 -0.00002 -0.00002 0.00000 -0.00003 2.64426 R35 2.61834 0.00001 -0.00001 0.00003 0.00002 2.61836 R36 2.04964 0.00000 0.00001 -0.00001 0.00000 2.04964 R37 2.64424 -0.00002 -0.00002 -0.00001 -0.00003 2.64421 R38 2.04838 0.00000 0.00001 -0.00001 0.00000 2.04838 R39 2.64313 -0.00001 -0.00001 0.00000 -0.00001 2.64311 R40 2.61951 0.00001 -0.00001 0.00002 0.00001 2.61952 R41 2.04849 0.00000 0.00001 -0.00001 -0.00001 2.04848 R42 2.04767 0.00000 0.00001 0.00000 0.00000 2.04768 R43 2.63339 0.00000 -0.00001 0.00001 0.00000 2.63340 R44 2.63564 0.00000 0.00001 -0.00002 -0.00001 2.63563 R45 2.61835 -0.00001 0.00001 -0.00002 -0.00002 2.61833 R46 2.04399 0.00000 -0.00001 0.00001 0.00000 2.04399 R47 2.61769 0.00000 -0.00001 0.00001 0.00000 2.61769 R48 2.62743 0.00000 0.00001 -0.00001 0.00000 2.62743 R49 2.04690 0.00000 -0.00001 0.00000 0.00000 2.04690 R50 2.61560 0.00000 -0.00001 0.00002 0.00001 2.61560 R51 2.04747 0.00000 0.00001 -0.00001 0.00000 2.04747 A1 1.56246 0.00000 0.00000 -0.00001 0.00000 1.56246 A2 1.86592 -0.00001 -0.00003 0.00001 -0.00003 1.86590 A3 1.91287 -0.00002 -0.00002 -0.00003 -0.00005 1.91282 A4 2.10811 0.00000 0.00001 -0.00003 -0.00003 2.10809 A5 2.26003 0.00002 0.00001 0.00005 0.00006 2.26009 A6 1.78672 0.00003 0.00002 0.00005 0.00007 1.78679 A7 1.78515 0.00002 0.00003 0.00001 0.00004 1.78519 A8 1.95866 0.00001 0.00002 0.00000 0.00002 1.95868 A9 2.01084 -0.00003 -0.00002 -0.00004 -0.00007 2.01077 A10 2.12207 0.00002 0.00002 0.00004 0.00005 2.12212 A11 2.15026 0.00001 0.00001 0.00001 0.00001 2.15027 A12 1.92917 0.00000 0.00000 0.00001 0.00001 1.92918 A13 2.14411 0.00000 0.00003 -0.00004 -0.00001 2.14410 A14 2.20990 0.00000 -0.00003 0.00003 0.00000 2.20990 A15 1.95478 0.00002 0.00002 0.00000 0.00002 1.95480 A16 1.90489 0.00000 0.00004 -0.00002 0.00002 1.90491 A17 1.85672 -0.00001 -0.00005 -0.00003 -0.00008 1.85664 A18 1.92912 -0.00001 -0.00003 0.00003 0.00000 1.92912 A19 1.91791 0.00000 -0.00001 0.00002 0.00001 1.91792 A20 1.89833 0.00000 0.00002 0.00000 0.00003 1.89836 A21 1.91597 0.00000 0.00002 -0.00001 0.00002 1.91599 A22 1.92935 -0.00001 -0.00001 -0.00004 -0.00005 1.92930 A23 1.86744 0.00000 -0.00003 0.00002 -0.00001 1.86743 A24 1.91631 0.00000 -0.00001 0.00001 0.00000 1.91631 A25 1.90706 0.00000 0.00004 -0.00001 0.00003 1.90709 A26 1.92706 0.00000 -0.00001 0.00003 0.00002 1.92708 A27 1.94257 0.00000 -0.00001 0.00002 0.00001 1.94258 A28 1.92708 0.00000 0.00006 -0.00004 0.00003 1.92711 A29 1.88488 0.00000 -0.00004 0.00000 -0.00004 1.88484 A30 1.91542 0.00000 -0.00008 0.00007 -0.00001 1.91540 A31 1.90336 0.00000 0.00004 -0.00003 0.00001 1.90337 A32 1.88936 0.00000 0.00003 -0.00002 0.00001 1.88937 A33 1.92070 0.00000 -0.00009 0.00011 0.00002 1.92072 A34 1.92744 0.00000 0.00006 -0.00006 0.00000 1.92744 A35 1.92819 0.00000 0.00004 -0.00005 -0.00002 1.92817 A36 1.89970 0.00000 0.00001 -0.00001 0.00000 1.89970 A37 1.89533 0.00000 -0.00002 0.00003 0.00000 1.89533 A38 1.89176 0.00000 0.00001 -0.00002 -0.00001 1.89175 A39 1.98445 0.00000 -0.00001 0.00000 -0.00001 1.98444 A40 2.14279 -0.00001 -0.00002 -0.00006 -0.00008 2.14270 A41 2.15588 0.00002 0.00003 0.00006 0.00010 2.15597 A42 1.92609 0.00000 -0.00001 0.00002 0.00001 1.92610 A43 2.11151 0.00000 0.00003 -0.00001 0.00002 2.11153 A44 2.24532 0.00000 -0.00001 -0.00001 -0.00002 2.24530 A45 1.99301 0.00000 0.00000 -0.00002 -0.00001 1.99300 A46 2.08166 0.00000 -0.00001 0.00001 0.00000 2.08166 A47 2.20846 0.00000 0.00000 0.00000 0.00001 2.20846 A48 2.11406 0.00001 0.00000 0.00002 0.00001 2.11407 A49 2.09037 0.00000 0.00001 -0.00001 0.00000 2.09037 A50 2.07875 0.00000 0.00000 -0.00001 -0.00001 2.07874 A51 2.10670 0.00000 0.00000 0.00000 0.00001 2.10671 A52 2.09907 0.00000 -0.00002 0.00000 -0.00002 2.09905 A53 2.07724 0.00000 0.00002 -0.00001 0.00001 2.07725 A54 2.08893 0.00000 0.00002 -0.00001 0.00001 2.08894 A55 2.10077 0.00000 0.00002 -0.00001 0.00001 2.10077 A56 2.09345 -0.00001 -0.00004 0.00002 -0.00002 2.09343 A57 2.09220 0.00001 0.00002 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-3.12002 0.00000 -0.00014 0.00007 -0.00007 -3.12010 D47 -1.05736 0.00000 -0.00009 0.00003 -0.00007 -1.05742 D48 -0.03409 0.00000 0.00003 -0.00002 0.00001 -0.03408 D49 -3.14056 0.00000 0.00006 0.00005 0.00011 -3.14045 D50 2.03924 0.00000 0.00006 -0.00002 0.00004 2.03928 D51 -1.06723 0.00000 0.00009 0.00005 0.00014 -1.06709 D52 -2.13460 0.00000 0.00007 0.00000 0.00007 -2.13453 D53 1.04212 0.00001 0.00010 0.00007 0.00017 1.04228 D54 1.00286 0.00000 -0.00025 0.00033 0.00008 1.00294 D55 3.10060 0.00000 -0.00026 0.00036 0.00009 3.10069 D56 -1.08992 0.00000 -0.00019 0.00026 0.00007 -1.08984 D57 -1.13566 0.00000 -0.00027 0.00032 0.00004 -1.13561 D58 0.96208 0.00000 -0.00028 0.00034 0.00006 0.96214 D59 3.05475 0.00000 -0.00021 0.00025 0.00004 3.05479 D60 3.08059 0.00000 -0.00028 0.00032 0.00004 3.08063 D61 -1.10486 0.00000 -0.00029 0.00034 0.00005 -1.10480 D62 0.98781 0.00000 -0.00021 0.00025 0.00003 0.98784 D63 2.36456 0.00000 0.00049 -0.00019 0.00030 2.36486 D64 -0.79066 0.00000 0.00058 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0.00001 0.00258 D83 0.00896 0.00000 0.00002 -0.00003 0.00000 0.00896 D84 -3.13801 0.00000 0.00002 -0.00002 0.00000 -3.13801 D85 0.00729 0.00000 0.00001 -0.00001 0.00000 0.00729 D86 3.13883 0.00000 -0.00001 -0.00001 -0.00002 3.13881 D87 -3.11439 0.00000 0.00004 -0.00003 0.00002 -3.11438 D88 0.01715 0.00000 0.00002 -0.00003 -0.00001 0.01714 D89 3.13981 0.00000 -0.00002 -0.00004 -0.00006 3.13975 D90 0.00176 0.00000 0.00000 -0.00002 -0.00002 0.00173 D91 0.00822 0.00000 0.00001 -0.00004 -0.00004 0.00818 D92 -3.12983 0.00000 0.00002 -0.00002 0.00000 -3.12983 D93 3.13981 0.00000 0.00002 0.00005 0.00007 3.13988 D94 0.00064 0.00000 0.00000 0.00004 0.00004 0.00068 D95 -0.00533 0.00000 0.00000 0.00003 0.00003 -0.00530 D96 3.13868 0.00000 -0.00001 0.00002 0.00000 3.13869 D97 -0.00010 0.00000 -0.00001 0.00000 -0.00002 -0.00012 D98 -3.13629 0.00000 -0.00001 -0.00001 -0.00002 -3.13631 D99 3.13907 0.00000 0.00000 0.00001 0.00001 3.13908 D100 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D101 -3.10744 0.00000 0.00003 0.00005 0.00008 -3.10737 D102 0.02518 0.00000 -0.00005 0.00010 0.00006 0.02523 D103 0.00091 0.00000 0.00000 -0.00001 -0.00002 0.00089 D104 3.13353 0.00000 -0.00008 0.00004 -0.00004 3.13349 D105 -0.02526 0.00000 0.00001 -0.00004 -0.00004 -0.02530 D106 3.10563 0.00000 -0.00005 -0.00003 -0.00007 3.10556 D107 -3.13275 0.00000 0.00004 0.00002 0.00006 -3.13269 D108 -0.00186 0.00000 -0.00002 0.00004 0.00002 -0.00183 D109 3.14043 0.00000 0.00000 -0.00001 -0.00001 3.14042 D110 0.00065 0.00000 0.00003 -0.00003 0.00000 0.00065 D111 0.00788 0.00000 0.00007 -0.00006 0.00001 0.00789 D112 -3.13190 0.00000 0.00011 -0.00008 0.00002 -3.13187 D113 -3.14109 0.00000 -0.00001 0.00003 0.00002 -3.14107 D114 -0.00081 0.00000 0.00001 -0.00001 0.00000 -0.00081 D115 -0.00131 0.00000 -0.00004 0.00005 0.00001 -0.00130 D116 3.13897 0.00000 -0.00002 0.00001 -0.00001 3.13896 D117 0.00039 0.00000 0.00002 -0.00002 0.00000 0.00039 D118 3.14130 0.00000 0.00002 -0.00004 -0.00002 3.14128 D119 -3.13987 0.00000 0.00000 0.00001 0.00001 -3.13986 D120 0.00104 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13230 0.00000 -0.00004 -0.00001 -0.00005 3.13225 D122 0.00122 0.00000 0.00001 -0.00002 -0.00001 0.00120 D123 -0.00862 0.00000 -0.00004 0.00001 -0.00003 -0.00866 D124 -3.13971 0.00000 0.00001 0.00000 0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002495 0.000006 NO RMS Displacement 0.000556 0.000004 NO Predicted change in Energy=-7.170416D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989598 7.925440 6.668834 2 9 0 -2.026811 10.803067 2.837106 3 9 0 2.392342 9.501141 -0.017308 4 8 0 1.075165 8.397492 4.448471 5 7 0 1.119822 11.156879 5.091369 6 7 0 2.131017 10.894172 5.949391 7 7 0 2.731594 12.510384 4.484657 8 7 0 -0.506567 7.357964 6.483954 9 7 0 3.781598 4.284396 11.991250 10 6 0 3.068942 11.730320 5.545704 11 6 0 1.499359 12.115433 4.226383 12 6 0 -0.106707 10.393288 5.137339 13 6 0 -0.065764 9.168166 4.182719 14 6 0 -1.361610 8.311162 4.364759 15 6 0 -1.361245 7.093770 3.429077 16 6 0 -1.492957 7.854363 5.794044 17 6 0 -2.206242 7.239406 8.036361 18 6 0 -0.887373 7.011347 7.763713 19 6 0 2.994253 4.749082 11.278183 20 6 0 0.112467 6.436228 8.682718 21 6 0 -0.105080 6.411705 10.065236 22 6 0 0.834186 5.856906 10.919517 23 6 0 2.017023 5.323015 10.396283 24 6 0 2.250087 5.351631 9.017459 25 6 0 1.301823 5.905234 8.171381 26 6 0 0.051449 9.656417 2.741450 27 6 0 1.177192 9.340360 1.983330 28 6 0 1.296422 9.820512 0.689105 29 6 0 0.328616 10.617922 0.100612 30 6 0 -0.800059 10.940080 0.845896 31 6 0 -0.917199 10.458282 2.138154 32 1 0 4.029351 11.784063 6.037969 33 1 0 0.853827 12.487800 3.443883 34 1 0 0.936673 7.976290 5.314118 35 1 0 -2.220413 8.943297 4.127262 36 1 0 -2.754206 7.026356 8.941929 37 1 0 -1.006461 6.845373 10.484584 38 1 0 0.661227 5.843162 11.989495 39 1 0 3.168600 4.939671 8.615347 40 1 0 1.476682 5.924755 7.102178 41 1 0 1.956990 8.727180 2.414441 42 1 0 0.457996 10.976674 -0.913202 43 1 0 -1.589006 11.560240 0.437389 44 1 0 -0.943969 11.045891 4.886501 45 1 0 -0.220876 10.056628 6.168305 46 1 0 -0.475109 6.482329 3.610723 47 1 0 -2.251689 6.483344 3.596984 48 1 0 -1.355125 7.414387 2.384906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887723 0.000000 3 F 8.726546 5.419557 0.000000 4 O 4.655657 4.243294 4.784995 0.000000 5 N 5.460579 3.886925 5.519000 2.833643 0.000000 6 N 5.962521 5.194435 6.132725 3.098547 1.351936 7 N 7.650123 5.317121 5.425710 4.434067 2.190407 8 N 2.553753 5.242078 7.433928 2.779512 4.360756 9 N 9.350636 12.650259 13.166242 9.007545 10.095763 10 C 7.241853 5.844913 6.031096 4.035692 2.081904 11 C 6.608506 4.010770 5.063680 3.748646 1.345762 12 C 4.092286 3.024201 5.797548 2.419621 1.445530 13 C 4.034097 2.886050 4.877846 1.402241 2.487215 14 C 2.847435 2.997633 5.891580 2.439741 3.844941 15 C 3.720113 3.814746 5.635815 2.945327 5.042595 16 C 1.735005 4.209909 7.181869 2.949713 4.269307 17 C 1.718842 6.305880 9.545889 4.998175 5.923029 18 C 2.540408 6.320357 8.803402 4.094360 5.325006 19 C 8.194011 11.537487 12.269168 7.977391 9.102199 20 C 3.987014 7.603747 9.501682 4.764682 6.016402 21 C 4.706100 8.673118 10.836947 6.073251 6.982579 22 C 6.080169 9.898241 11.632817 6.956083 7.882805 23 C 6.762598 10.174709 11.226774 6.761359 7.936060 24 C 6.292442 9.284760 9.943122 5.615457 7.098774 25 C 4.975457 7.970136 9.009684 4.485843 6.090926 26 C 5.260094 2.375526 3.621413 2.355165 2.985787 27 C 6.427915 3.624097 2.346272 2.641274 3.600409 28 C 7.597264 4.077156 1.342407 4.025763 4.604020 29 C 7.835914 3.615344 2.349483 4.938777 5.081746 30 C 6.912940 2.342778 3.606535 4.791635 4.664439 31 C 5.589024 1.355967 4.063890 3.681567 3.654993 32 H 8.034464 6.919897 6.675171 4.766821 3.123263 33 H 6.781397 3.391840 4.823588 4.217678 2.134553 34 H 4.153726 4.786281 5.733083 0.972593 3.193635 35 H 2.843812 2.271724 6.226247 3.355877 4.121483 36 H 2.455753 7.215366 10.624473 6.060962 6.848074 37 H 4.433884 8.671123 11.353180 6.570914 7.224744 38 H 6.780401 10.751392 12.670473 7.972640 8.719520 39 H 7.115274 9.734463 9.794504 5.805330 7.434352 40 H 4.913062 7.366357 8.019728 3.649356 5.616567 41 H 6.573536 4.512053 2.588812 2.241336 3.710826 42 H 8.870355 4.502134 2.592590 5.981690 6.043622 43 H 7.348765 2.554139 4.505305 5.761038 5.399998 44 H 4.135036 2.330565 6.128994 3.358986 2.076902 45 H 3.529634 3.862054 6.737899 2.718508 2.041522 46 H 4.213937 4.655646 5.522509 2.602503 5.156311 47 H 3.472811 4.391809 6.613413 3.931533 5.953336 48 H 4.613536 3.484078 4.916165 3.336331 5.239900 6 7 8 9 10 6 N 0.000000 7 N 2.262362 0.000000 8 N 4.443801 6.405491 0.000000 9 N 9.105911 11.185631 7.626630 0.000000 10 C 1.319777 1.359457 5.725563 9.873942 0.000000 11 C 2.204366 1.319505 5.635058 11.261746 2.086267 12 C 2.432637 3.600561 3.344616 9.970636 3.469750 13 C 3.305461 4.368845 2.960881 9.981310 4.271855 14 C 4.624007 5.865336 2.476020 10.041454 5.719709 15 C 5.743773 6.870611 3.183166 10.375559 6.753093 16 C 4.732627 6.421827 1.302058 8.886561 5.991297 17 C 6.043556 8.048605 2.304978 7.760635 7.362014 18 C 5.242020 7.354491 1.379471 6.863499 6.545281 19 C 8.179446 10.317887 6.484338 1.159444 9.033525 20 C 5.605255 7.834470 2.463202 5.388812 6.827079 21 C 6.483272 8.739763 3.725879 4.831277 7.667349 22 C 7.194301 9.448617 4.870833 3.508367 8.268555 23 C 7.129209 9.333606 5.080929 2.595453 8.104826 24 C 6.336164 8.486807 4.247724 3.511118 7.308302 25 C 5.523975 7.698324 2.868468 4.834025 6.629368 26 C 4.018398 4.285683 4.427257 11.328346 4.611960 27 C 4.365060 4.326876 5.198130 11.511046 4.688404 28 C 5.433222 4.868403 6.549441 12.828217 5.511419 29 C 6.126432 5.345612 7.216087 13.907692 6.196437 30 C 5.885489 5.308391 6.686209 13.766214 6.138554 31 C 4.899709 4.799051 5.354117 12.541095 5.396184 32 H 2.098435 2.150464 6.353252 9.578515 1.080555 33 H 3.232404 2.147028 6.116202 12.203490 3.146135 34 H 3.216218 4.946489 1.958005 8.142959 4.323534 35 H 5.104998 6.113446 3.317310 10.934889 6.144653 36 H 6.912357 8.946275 3.347161 7.715791 8.220138 37 H 6.841383 9.058948 4.064196 5.635083 8.053829 38 H 8.009734 10.249920 5.828323 3.488047 9.054179 39 H 6.606056 8.635350 4.888540 3.493118 7.452889 40 H 5.143167 7.196994 2.523799 5.648579 6.217916 41 H 4.149940 4.381602 4.950232 10.713673 4.478849 42 H 7.064063 6.054618 8.291162 14.911667 7.007317 43 H 6.683142 5.995893 7.442563 14.672185 6.915222 44 H 3.257037 3.976931 4.042769 10.886976 4.123887 45 H 2.506152 4.191976 2.732040 9.123878 3.743231 46 H 5.632550 6.883615 3.003861 9.653171 6.621621 47 H 6.648107 7.870596 3.484969 10.568804 7.722524 48 H 6.080102 6.861444 4.186338 11.334223 6.941922 11 12 13 14 15 11 C 0.000000 12 C 2.524891 0.000000 13 C 3.337350 1.553674 0.000000 14 C 4.762014 2.550865 1.564229 0.000000 15 C 5.834026 3.921587 2.559173 1.535430 0.000000 16 C 5.437668 2.966326 2.521770 1.506244 2.487754 17 C 7.212701 4.770676 4.811685 3.916979 4.686395 18 C 6.652886 4.352563 4.260332 3.669783 4.361241 19 C 10.306586 8.898482 8.901551 8.913888 9.277737 20 C 7.350902 5.317525 5.267375 4.932854 5.495902 21 C 8.318590 6.335390 6.496431 6.138586 6.788356 22 C 9.187473 7.409293 7.560343 7.335513 7.902939 23 C 9.190897 7.607522 7.598128 7.531498 7.942936 24 C 8.322681 6.784402 6.580563 6.591722 6.877992 25 C 7.359933 5.597500 5.331645 5.231896 5.567225 26 C 3.216866 2.511628 1.526232 2.538027 3.005943 27 C 3.582752 3.564384 2.532174 3.629872 3.685243 28 C 4.221396 4.699323 3.806106 4.780555 4.691030 29 C 4.542594 5.060493 4.349819 5.134292 5.133610 30 C 4.253995 4.381347 3.848800 4.428199 4.667103 31 C 3.598139 3.107448 2.563121 3.124963 3.630923 32 H 3.129299 4.455600 5.201427 6.627454 7.606819 33 H 1.080590 2.859615 3.522996 4.816687 5.831151 34 H 4.316513 2.638517 1.924970 2.509089 3.100427 35 H 4.889681 2.755083 2.167061 1.092493 2.155546 36 H 8.138052 5.728908 5.870702 4.953840 5.686513 37 H 8.556737 6.479991 6.781871 6.302930 7.068788 38 H 10.015476 8.261078 8.516449 8.265561 8.884547 39 H 8.575601 7.250250 6.927443 7.068045 7.215056 40 H 6.826068 5.131812 4.628400 4.609154 4.786658 41 H 3.869472 3.801176 2.722647 3.871682 3.835127 42 H 5.366241 6.104775 5.432628 6.186501 6.102620 43 H 4.919626 5.064437 4.697849 5.102201 5.380653 44 H 2.747641 1.090787 2.189156 2.815205 4.232903 45 H 3.311940 1.090535 2.180820 2.756938 4.193131 46 H 6.000786 4.214485 2.776412 2.167738 1.091829 47 H 6.796097 4.718189 3.511356 2.173163 1.092567 48 H 5.799910 4.243617 2.823176 2.173492 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.226433 1.365929 0.000000 19 C 7.736512 6.614852 5.704066 0.000000 20 C 3.596238 2.537574 1.474792 4.229373 0.000000 21 C 4.717049 3.035837 2.503709 3.720406 1.399744 22 C 5.972931 4.412267 3.775659 2.453937 2.420695 23 C 6.317301 5.203629 4.268068 1.436011 2.793364 24 C 5.537549 4.938129 3.764331 2.455142 2.420294 25 C 4.154712 3.755631 2.486415 3.721992 1.399281 26 C 3.866642 6.243012 5.753339 10.277054 6.758106 27 C 4.884611 7.245745 6.565026 10.525010 7.378985 28 C 6.140584 8.538907 7.918993 11.862993 8.760877 29 C 6.585632 8.989771 8.556233 12.902984 9.549127 30 C 5.872472 8.208235 7.956052 12.710542 9.084777 31 C 4.525198 6.841903 6.597664 11.464491 7.750384 32 H 6.782178 7.970578 7.066201 8.833020 7.136948 33 H 5.700823 7.615807 7.189176 11.218085 8.038441 34 H 2.479576 4.222738 3.202932 7.086507 3.794545 35 H 2.119700 4.264329 4.328187 9.793868 5.699114 36 H 3.490777 1.079679 2.207596 6.609753 2.938239 37 H 4.822438 2.754729 2.728529 4.585842 2.160120 38 H 6.860689 5.079286 4.649737 2.673198 3.404062 39 H 6.179426 5.874771 4.633362 2.675335 3.403553 40 H 3.775362 4.020564 2.684598 4.596113 2.149604 41 H 4.907714 7.152060 6.296761 9.770727 6.924018 42 H 7.651287 10.057834 9.634453 13.922837 10.621522 43 H 6.514331 8.763274 8.652153 13.598565 9.855758 44 H 3.363164 5.099439 4.955713 9.798622 6.064347 45 H 2.570649 3.920211 3.501897 8.038529 4.420485 46 H 2.772253 4.812095 4.206798 8.592472 5.106125 47 H 2.698599 4.503528 4.416081 9.461944 5.608578 48 H 3.440174 5.717863 5.414129 10.252381 6.540111 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407936 1.399256 0.000000 24 C 2.787185 2.424439 1.398675 0.000000 25 C 2.413001 2.788058 2.408460 1.386192 0.000000 26 C 8.011897 9.051504 9.013230 7.921709 6.717065 27 C 8.691286 9.597268 9.360670 8.157207 7.078672 28 C 10.074522 10.981127 10.722688 9.499571 8.444755 29 C 10.824698 11.830958 11.699897 10.532617 9.396482 30 C 10.294921 11.401196 11.432290 10.358986 9.134020 31 C 8.937167 10.067390 10.157623 9.134244 7.877445 32 H 7.885089 8.316838 8.049193 7.308853 6.822866 33 H 9.037740 9.992710 10.051021 9.161834 8.116657 34 H 5.109432 5.993562 5.833988 4.725317 3.547754 35 H 6.792873 8.061706 8.388261 7.536541 6.163673 36 H 2.942360 4.260871 5.270781 5.277627 4.278087 37 H 1.084624 2.134061 3.386270 3.871540 3.400433 38 H 2.147846 1.083954 2.155704 3.405742 3.871978 39 H 3.871181 3.405878 2.155183 1.084007 2.148086 40 H 3.393936 3.871625 3.391930 2.143578 1.083583 41 H 8.255193 9.046296 8.677657 7.421596 6.444764 42 H 11.903029 12.898325 12.739657 11.552953 10.438448 43 H 11.018389 12.176818 12.291704 11.265126 10.007528 44 H 6.999907 8.153814 8.477999 7.726021 6.500798 45 H 5.337128 6.428439 6.729864 6.029953 4.854379 46 H 6.465497 7.451435 7.321104 6.159380 4.928502 47 H 6.815522 7.970855 8.111641 7.136407 5.821234 48 H 7.845728 8.947536 8.940211 7.825808 6.543715 26 27 28 29 30 26 C 0.000000 27 C 1.393534 0.000000 28 C 2.406035 1.385561 0.000000 29 C 2.824065 2.428347 1.385220 0.000000 30 C 2.442537 2.786106 2.381859 1.390375 0.000000 31 C 1.394717 2.379117 2.721510 2.393558 1.384118 32 H 5.587273 5.526897 6.319397 7.092780 7.140948 33 H 3.025550 3.484847 3.859938 3.866491 3.446783 34 H 3.197666 3.607310 4.992125 5.876104 5.636071 35 H 2.755063 4.037056 4.995854 5.051319 4.095352 36 H 7.296222 8.320613 9.608537 10.028560 9.202265 37 H 8.305255 9.124945 10.493147 11.128407 10.474423 38 H 10.021929 10.612255 11.996733 12.816181 12.340735 39 H 8.152729 8.204598 9.494892 10.621147 10.588652 40 H 5.913758 6.161059 7.505792 8.506808 8.335352 41 H 2.145111 1.081633 2.146743 3.402985 3.867633 42 H 3.907025 3.403625 2.146406 1.083172 2.162976 43 H 3.409448 3.869063 3.378714 2.163020 1.083472 44 H 2.742761 3.979518 4.913150 4.970650 4.044552 45 H 3.460876 4.470084 5.690306 6.118325 5.426231 46 H 3.332827 3.680605 4.776781 5.483610 5.255607 47 H 4.013076 4.745908 5.672877 5.998110 5.434907 48 H 2.670632 3.206753 3.961802 4.279675 3.886793 31 32 33 34 35 31 C 0.000000 32 H 6.436972 0.000000 33 H 2.993393 4.160347 0.000000 34 H 4.436651 4.958604 4.884502 0.000000 35 H 2.819591 7.126031 4.741462 3.508692 0.000000 36 H 7.838626 8.779830 8.548320 5.261746 5.209666 37 H 9.095272 8.338013 9.212444 5.638126 6.803713 38 H 10.992710 9.058655 10.826624 7.013327 8.929132 39 H 9.439431 7.364067 9.438033 5.010057 8.075481 40 H 7.136180 6.479209 7.539537 2.774448 5.624076 41 H 3.366603 5.173893 4.052034 3.164334 4.520083 42 H 3.386837 7.856541 4.628647 6.928994 6.059271 43 H 2.135003 7.936153 3.983316 6.557914 4.567519 44 H 2.810589 5.157974 2.718882 3.625206 2.574229 45 H 4.109539 4.589711 3.806318 2.529300 3.066515 46 H 4.262875 7.368180 6.153015 2.669570 3.060924 47 H 4.439502 8.573652 6.761742 3.917025 2.516652 48 H 3.085120 7.837826 5.633864 3.761430 2.474286 36 37 38 39 40 36 H 0.000000 37 H 2.338194 0.000000 38 H 4.727873 2.459749 0.000000 39 H 6.288127 4.955490 4.299778 0.000000 40 H 4.743271 4.295836 4.955552 2.474401 0.000000 41 H 8.227774 8.800594 10.083562 7.366441 5.482623 42 H 11.092649 12.211544 13.887903 11.601122 9.529214 43 H 9.707780 11.113751 13.084330 11.547543 9.250759 44 H 5.990001 6.999056 8.949724 8.252481 6.082335 45 H 4.826313 5.436871 7.240003 6.607557 4.563572 46 H 5.823402 6.903920 8.479600 6.379865 4.038643 47 H 5.395908 7.008616 8.906692 7.546286 5.147733 48 H 6.715843 8.127123 9.938941 8.087441 5.700068 41 42 43 44 45 41 H 0.000000 42 H 4.287239 0.000000 43 H 4.950661 2.520884 0.000000 44 H 4.461285 5.967148 4.524956 0.000000 45 H 4.538945 7.173221 6.080792 1.773281 0.000000 46 H 3.519312 6.444821 6.090648 4.761674 4.402440 47 H 4.913877 6.919117 6.016399 4.918315 4.848119 48 H 3.562921 5.182163 4.586461 4.428865 4.752060 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.773636 1.771948 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326993 0.0729521 0.0654721 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5638481669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5213977025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.000033 -0.000122 0.000122 Rot= 1.000000 0.000003 -0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3094 1621. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2713 2646. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 -0.000000716 0.000001789 2 9 0.000002393 0.000001290 -0.000001066 3 9 0.000001771 0.000000839 -0.000002244 4 8 -0.000000840 -0.000003884 -0.000002712 5 7 -0.000006281 0.000015154 0.000001047 6 7 0.000007724 -0.000004480 0.000003297 7 7 -0.000000163 0.000002994 -0.000000127 8 7 -0.000008349 0.000001273 -0.000003291 9 7 -0.000003776 0.000001381 -0.000004763 10 6 -0.000005845 -0.000005317 0.000001488 11 6 0.000005130 -0.000010159 0.000000605 12 6 0.000001310 -0.000010621 -0.000001045 13 6 -0.000004312 0.000012474 -0.000003870 14 6 0.000003177 -0.000003741 0.000002265 15 6 0.000003784 0.000005760 0.000004810 16 6 0.000012151 -0.000005479 -0.000001028 17 6 -0.000001894 0.000002433 -0.000000607 18 6 0.000000770 -0.000001558 0.000001796 19 6 0.000006665 -0.000008562 0.000005497 20 6 0.000001926 -0.000001077 0.000001158 21 6 0.000001325 -0.000002132 -0.000007258 22 6 0.000004551 -0.000002769 -0.000005148 23 6 -0.000004711 0.000002029 -0.000001532 24 6 -0.000003111 0.000000511 0.000001450 25 6 -0.000003764 0.000001072 0.000001754 26 6 0.000000499 -0.000002721 0.000003470 27 6 0.000003288 -0.000000605 -0.000003023 28 6 -0.000006447 0.000000160 0.000006815 29 6 0.000003646 0.000002329 -0.000002006 30 6 0.000001917 0.000000343 0.000000321 31 6 -0.000005272 0.000000516 0.000005534 32 1 0.000000968 0.000000500 -0.000000221 33 1 0.000000228 0.000002297 -0.000000281 34 1 -0.000000913 0.000002441 -0.000001527 35 1 -0.000001492 0.000002752 -0.000001469 36 1 0.000000595 -0.000000148 0.000001019 37 1 -0.000001128 -0.000000417 0.000000370 38 1 0.000000738 -0.000001769 -0.000000443 39 1 -0.000000697 -0.000001354 -0.000000348 40 1 -0.000000992 -0.000000208 -0.000001744 41 1 -0.000000751 0.000001072 -0.000000104 42 1 -0.000000653 0.000001170 0.000001224 43 1 -0.000000350 0.000001466 0.000000534 44 1 -0.000001627 0.000002936 -0.000000716 45 1 0.000004042 0.000000929 0.000002155 46 1 -0.000002170 0.000001495 -0.000000877 47 1 -0.000002997 -0.000001138 -0.000000060 48 1 -0.000000032 0.000001239 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015154 RMS 0.000003701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008228 RMS 0.000001747 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= -7.42D-08 DEPred=-7.17D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.35D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00287 0.00326 0.00746 0.00908 Eigenvalues --- 0.01074 0.01102 0.01324 0.01572 0.01625 Eigenvalues --- 0.01796 0.01851 0.01983 0.02098 0.02104 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02201 Eigenvalues --- 0.02206 0.02217 0.02220 0.02228 0.02242 Eigenvalues --- 0.02251 0.02260 0.02272 0.02277 0.02299 Eigenvalues --- 0.02374 0.02451 0.02487 0.02552 0.02965 Eigenvalues --- 0.03694 0.04406 0.04823 0.05083 0.05429 Eigenvalues --- 0.05542 0.05612 0.05625 0.05882 0.06429 Eigenvalues --- 0.06816 0.07948 0.08163 0.09444 0.12698 Eigenvalues --- 0.15425 0.15684 0.15946 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16029 0.16083 0.16335 0.17117 Eigenvalues --- 0.18539 0.18991 0.20394 0.22018 0.22329 Eigenvalues --- 0.22425 0.22952 0.23320 0.23483 0.23828 Eigenvalues --- 0.24151 0.24506 0.24743 0.24952 0.24994 Eigenvalues --- 0.24997 0.25020 0.25321 0.25768 0.25903 Eigenvalues --- 0.26413 0.27869 0.28798 0.29243 0.30237 Eigenvalues --- 0.30997 0.32868 0.34453 0.34544 0.34581 Eigenvalues --- 0.34607 0.34666 0.34810 0.34966 0.35269 Eigenvalues --- 0.35411 0.35505 0.35524 0.35563 0.35568 Eigenvalues --- 0.35609 0.35794 0.35902 0.36052 0.36487 Eigenvalues --- 0.37189 0.39580 0.40249 0.41998 0.42589 Eigenvalues --- 0.43149 0.43449 0.44972 0.45860 0.46710 Eigenvalues --- 0.46786 0.46833 0.47061 0.47192 0.47590 Eigenvalues --- 0.47804 0.48221 0.48803 0.50237 0.52347 Eigenvalues --- 0.52720 0.53504 0.53934 0.56153 0.59698 Eigenvalues --- 0.64395 0.67201 1.28406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.77664053D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02770 -0.02769 -0.02932 0.01597 0.01334 Iteration 1 RMS(Cart)= 0.00013092 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 3.27868 0.00000 0.00000 0.00001 0.00002 3.27870 R2 3.24814 0.00000 0.00000 -0.00001 -0.00001 3.24813 R3 2.56241 0.00000 0.00000 -0.00001 -0.00001 2.56240 R4 2.53678 0.00000 0.00000 0.00001 0.00001 2.53679 R5 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R6 1.83793 0.00000 0.00000 0.00000 -0.00001 1.83793 R7 2.55479 0.00000 0.00000 0.00001 0.00001 2.55480 R8 2.54312 0.00000 0.00000 -0.00001 -0.00001 2.54311 R9 2.73166 0.00000 0.00000 0.00001 0.00000 2.73166 R10 2.49402 0.00000 0.00000 -0.00001 -0.00001 2.49401 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46053 -0.00001 0.00000 -0.00001 -0.00002 2.46052 R14 2.60682 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 -0.00001 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06129 0.00000 0.00000 0.00001 0.00001 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 -0.00001 0.00000 -0.00001 2.95596 R22 2.88416 -0.00001 0.00000 -0.00002 -0.00003 2.88414 R23 2.90154 -0.00001 0.00000 -0.00002 -0.00002 2.90152 R24 2.84639 0.00000 0.00000 0.00000 0.00000 2.84639 R25 2.06451 0.00000 0.00000 0.00000 0.00001 2.06452 R26 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06325 R27 2.06465 0.00000 0.00000 0.00001 0.00001 2.06466 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78695 R32 2.71367 0.00001 0.00000 0.00001 0.00001 2.71368 R33 2.64513 -0.00001 0.00000 -0.00001 -0.00001 2.64512 R34 2.64426 -0.00001 0.00000 -0.00001 -0.00001 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04964 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64421 -0.00001 0.00000 -0.00001 -0.00001 2.64420 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63340 0.00000 0.00000 0.00001 0.00001 2.63340 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61769 0.00000 0.00000 0.00000 0.00000 2.61769 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61560 0.00000 0.00000 0.00001 0.00001 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86590 0.00000 0.00000 -0.00002 -0.00002 1.86588 A3 1.91282 0.00000 -0.00001 0.00001 0.00000 1.91282 A4 2.10809 0.00000 0.00000 -0.00003 -0.00003 2.10805 A5 2.26009 0.00000 0.00001 0.00002 0.00002 2.26011 A6 1.78679 0.00000 0.00001 -0.00001 -0.00001 1.78678 A7 1.78519 0.00000 0.00001 -0.00001 0.00000 1.78519 A8 1.95868 0.00000 0.00000 0.00000 0.00000 1.95868 A9 2.01077 0.00000 -0.00001 0.00001 0.00001 2.01078 A10 2.12212 0.00000 0.00001 0.00000 0.00001 2.12213 A11 2.15027 0.00000 0.00000 -0.00002 -0.00001 2.15026 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14410 0.00000 0.00000 0.00000 0.00000 2.14410 A14 2.20990 0.00000 0.00000 0.00000 0.00000 2.20989 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90491 0.00000 0.00000 0.00000 0.00001 1.90492 A17 1.85664 0.00000 -0.00001 -0.00003 -0.00004 1.85660 A18 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A19 1.91792 0.00000 0.00000 0.00002 0.00002 1.91794 A20 1.89836 0.00000 0.00000 0.00001 0.00002 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2.09463 A59 2.09634 0.00000 0.00000 0.00000 -0.00001 2.09633 A60 2.08964 0.00000 0.00000 0.00000 0.00000 2.08965 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A63 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A64 2.08392 0.00000 0.00000 0.00000 -0.00001 2.08392 A65 2.09332 0.00000 0.00000 0.00000 0.00001 2.09332 A66 2.09813 0.00000 0.00000 -0.00001 -0.00001 2.09812 A67 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A68 2.04443 0.00000 0.00000 0.00000 0.00001 2.04444 A69 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A70 2.08764 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A72 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 A73 2.07576 0.00000 0.00000 -0.00001 -0.00001 2.07575 A74 2.13672 0.00000 0.00000 0.00000 0.00001 2.13673 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10000 0.00000 0.00000 0.00001 0.00000 2.10000 A77 2.11991 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00090 D104 3.13349 0.00000 -0.00001 0.00001 0.00000 3.13349 D105 -0.02530 0.00000 -0.00001 0.00000 -0.00001 -0.02530 D106 3.10556 0.00000 -0.00001 -0.00003 -0.00003 3.10552 D107 -3.13269 0.00000 0.00000 0.00000 0.00001 -3.13268 D108 -0.00183 0.00000 0.00000 -0.00002 -0.00002 -0.00185 D109 3.14042 0.00000 0.00000 -0.00002 -0.00002 3.14040 D110 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D111 0.00789 0.00000 0.00001 -0.00001 0.00000 0.00789 D112 -3.13187 0.00000 0.00001 0.00001 0.00002 -3.13185 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D114 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00079 D115 -0.00130 0.00000 0.00000 -0.00002 -0.00002 -0.00132 D116 3.13896 0.00000 0.00000 0.00000 -0.00001 3.13895 D117 0.00039 0.00000 0.00000 0.00002 0.00002 0.00040 D118 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D119 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13225 0.00000 0.00000 -0.00002 -0.00002 3.13223 D122 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D123 -0.00866 0.00000 0.00000 -0.00002 -0.00002 -0.00867 D124 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000638 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-3.350608D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989612 7.925359 6.668783 2 9 0 -2.026884 10.803086 2.837097 3 9 0 2.392311 9.501270 -0.017305 4 8 0 1.075097 8.397458 4.448360 5 7 0 1.119811 11.156780 5.091449 6 7 0 2.130933 10.893984 5.949541 7 7 0 2.731777 12.510063 4.484766 8 7 0 -0.506576 7.357916 6.483919 9 7 0 3.781698 4.284652 11.991283 10 6 0 3.068960 11.730027 5.545890 11 6 0 1.499541 12.115185 4.226389 12 6 0 -0.106753 10.393236 5.137347 13 6 0 -0.065829 9.168160 4.182674 14 6 0 -1.361646 8.311120 4.364719 15 6 0 -1.361250 7.093761 3.429013 16 6 0 -1.492961 7.854284 5.793993 17 6 0 -2.206247 7.239408 8.036342 18 6 0 -0.887380 7.011341 7.763692 19 6 0 2.994327 4.749271 11.278204 20 6 0 0.112471 6.436270 8.682708 21 6 0 -0.105084 6.411735 10.065217 22 6 0 0.834206 5.856985 10.919507 23 6 0 2.017070 5.323154 10.396291 24 6 0 2.250137 5.351779 9.017470 25 6 0 1.301851 5.905332 8.171384 26 6 0 0.051377 9.656435 2.741426 27 6 0 1.177130 9.340401 1.983306 28 6 0 1.296375 9.820602 0.689107 29 6 0 0.328586 10.618044 0.100632 30 6 0 -0.800106 10.940161 0.845908 31 6 0 -0.917272 10.458314 2.138149 32 1 0 4.029334 11.783726 6.038231 33 1 0 0.854111 12.487569 3.443809 34 1 0 0.936651 7.976317 5.314041 35 1 0 -2.220468 8.943239 4.127236 36 1 0 -2.754194 7.026398 8.941930 37 1 0 -1.006494 6.845355 10.484559 38 1 0 0.661240 5.843234 11.989484 39 1 0 3.168670 4.939859 8.615367 40 1 0 1.476711 5.924863 7.102179 41 1 0 1.956926 8.727212 2.414406 42 1 0 0.457979 10.976840 -0.913164 43 1 0 -1.589046 11.560335 0.437409 44 1 0 -0.943988 11.045883 4.886517 45 1 0 -0.220925 10.056553 6.168305 46 1 0 -0.475136 6.482301 3.610677 47 1 0 -2.251715 6.483340 3.596860 48 1 0 -1.355079 7.414411 2.384852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887738 0.000000 3 F 8.726533 5.419559 0.000000 4 O 4.655643 4.243289 4.784937 0.000000 5 N 5.460533 3.887015 5.518998 2.833623 0.000000 6 N 5.962384 5.194517 6.132799 3.098544 1.351944 7 N 7.650081 5.317277 5.425562 4.433896 2.190405 8 N 2.553748 5.242122 7.433938 2.779539 4.360674 9 N 9.350636 12.650246 13.166234 9.007583 10.095519 10 C 7.241733 5.845032 6.031115 4.035602 2.081901 11 C 6.608512 4.010911 5.063450 3.748456 1.345758 12 C 4.092260 3.024240 5.797530 2.419629 1.445533 13 C 4.034081 2.886052 4.877831 1.402242 2.487211 14 C 2.847419 2.997677 5.891586 2.439706 3.844938 15 C 3.720111 3.814778 5.635817 2.945247 5.042567 16 C 1.735014 4.209957 7.181858 2.949693 4.269265 17 C 1.718838 6.305880 9.545889 4.998191 5.922910 18 C 2.540400 6.320374 8.803411 4.094394 5.324881 19 C 8.194011 11.537484 12.269167 7.977436 9.101974 20 C 3.987003 7.603755 9.501691 4.764725 6.016235 21 C 4.706094 8.673119 10.836949 6.073303 6.982420 22 C 6.080165 9.898237 11.632814 6.956132 7.882618 23 C 6.762591 10.174705 11.226774 6.761401 7.935844 24 C 6.292425 9.284755 9.943121 5.615483 7.098543 25 C 4.975436 7.970137 9.009689 4.485868 6.090717 26 C 5.260073 2.375527 3.621415 2.355132 2.985832 27 C 6.427891 3.624102 2.346272 2.641220 3.600426 28 C 7.597247 4.077154 1.342411 4.025703 4.604037 29 C 7.835918 3.615345 2.349480 4.938727 5.081784 30 C 6.912948 2.342778 3.606532 4.791595 4.664506 31 C 5.589016 1.355963 4.063896 3.681539 3.655070 32 H 8.034313 6.920020 6.675250 4.766762 3.123264 33 H 6.781477 3.392007 4.823210 4.217460 2.134552 34 H 4.153729 4.786273 5.733034 0.972589 3.193499 35 H 2.843787 2.271776 6.226263 3.355852 4.121520 36 H 2.455758 7.215355 10.624472 6.060978 6.847933 37 H 4.433882 8.671131 11.353190 6.570978 7.224624 38 H 6.780400 10.751387 12.670470 7.972696 8.719343 39 H 7.115254 9.734455 9.794500 5.805341 7.434106 40 H 4.913029 7.366353 8.019730 3.649353 5.616348 41 H 6.573502 4.512057 2.588812 2.241278 3.710811 42 H 8.870364 4.502132 2.592587 5.981637 6.043656 43 H 7.348787 2.554140 4.505299 5.761005 5.400079 44 H 4.135060 2.330608 6.128964 3.358994 2.076911 45 H 3.529603 3.862091 6.737887 2.718544 2.041492 46 H 4.213908 4.655699 5.522561 2.602452 5.156287 47 H 3.472841 4.391810 6.613401 3.931485 5.953320 48 H 4.613549 3.484102 4.916123 3.336195 5.239854 6 7 8 9 10 6 N 0.000000 7 N 2.262364 0.000000 8 N 4.443623 6.405323 0.000000 9 N 9.105545 11.185148 7.626619 0.000000 10 C 1.319772 1.359460 5.725357 9.873434 0.000000 11 C 2.204369 1.319505 5.634941 11.261398 2.086266 12 C 2.432621 3.600565 3.344590 9.970522 3.469737 13 C 3.305457 4.368772 2.960907 9.981308 4.271817 14 C 4.623954 5.865292 2.476035 10.041460 5.719647 15 C 5.743700 6.870503 3.183189 10.375620 6.752992 16 C 4.732502 6.421742 1.302050 8.886547 5.991166 17 C 6.043326 8.048452 2.304982 7.760646 7.361781 18 C 5.241781 7.354291 1.379473 6.863502 6.545019 19 C 8.179095 10.317443 6.484329 1.159442 9.033048 20 C 5.604962 7.834184 2.463194 5.388818 6.826736 21 C 6.482987 8.739498 3.725876 4.831282 7.667014 22 C 7.193985 9.448286 4.870825 3.508368 8.268163 23 C 7.128863 9.333198 5.080915 2.595458 8.104375 24 C 6.335806 8.486367 4.247698 3.511126 7.307831 25 C 5.523640 7.697941 2.868440 4.834034 6.628949 26 C 4.018467 4.285671 4.427274 11.328336 4.612008 27 C 4.365132 4.326776 5.198137 11.511037 4.688426 28 C 5.433305 4.868327 6.549450 12.828202 5.511471 29 C 6.126527 5.345624 7.216113 13.907675 6.196531 30 C 5.885592 5.308491 6.686240 13.766195 6.138680 31 C 4.899803 4.799150 5.354143 12.541079 5.396295 32 H 2.098436 2.150458 6.353024 9.577905 1.080555 33 H 3.232411 2.147027 6.116132 12.203193 3.146136 34 H 3.216045 4.946213 1.958045 8.142988 4.323290 35 H 5.104986 6.113492 3.317322 10.934883 6.144658 36 H 6.912097 8.946104 3.347164 7.715803 8.219875 37 H 6.841143 9.058758 4.064205 5.635086 8.053559 38 H 8.009431 10.249611 5.828319 3.488042 9.053803 39 H 6.605689 8.634855 4.888508 3.493123 7.452383 40 H 5.142834 7.196590 2.523750 5.648593 6.217494 41 H 4.149982 4.381409 4.950227 10.713669 4.478807 42 H 7.064160 6.054633 8.291189 14.911648 7.007417 43 H 6.683253 5.996048 7.442604 14.672167 6.915374 44 H 3.257028 3.976994 4.042786 10.886876 4.123904 45 H 2.506069 4.191952 2.732005 9.123755 3.743162 46 H 5.632479 6.883476 3.003866 9.653231 6.621503 47 H 6.648044 7.870512 3.485040 10.568948 7.722437 48 H 6.080025 6.861319 4.186347 11.334257 6.941817 11 12 13 14 15 11 C 0.000000 12 C 2.524903 0.000000 13 C 3.337252 1.553669 0.000000 14 C 4.761979 2.550866 1.564226 0.000000 15 C 5.833921 3.921569 2.559151 1.535418 0.000000 16 C 5.437622 2.966317 2.521771 1.506243 2.487745 17 C 7.212615 4.770606 4.811677 3.916980 4.686439 18 C 6.652754 4.352503 4.260341 3.669791 4.361282 19 C 10.306269 8.898381 8.901556 8.913896 9.277795 20 C 7.350702 5.317446 5.267383 4.932861 5.495949 21 C 8.318418 6.335319 6.496440 6.138590 6.788396 22 C 9.187251 7.409208 7.560348 7.335516 7.902983 23 C 9.190605 7.607421 7.598130 7.531502 7.942988 24 C 8.322351 6.784289 6.580556 6.591720 6.878042 25 C 7.359642 5.597395 5.331641 5.231895 5.567275 26 C 3.216791 2.511636 1.526219 2.538028 3.005926 27 C 3.582569 3.564378 2.532159 3.629866 3.685218 28 C 4.221227 4.699310 3.806086 4.780558 4.691025 29 C 4.542515 5.060490 4.349804 5.134318 5.133638 30 C 4.254023 4.381359 3.848786 4.428229 4.667131 31 C 3.598187 3.107468 2.563110 3.124984 3.630931 32 H 3.129295 4.455588 5.201406 6.627390 7.606719 33 H 1.080593 2.859643 3.522880 4.816678 5.831056 34 H 4.316255 2.638449 1.924954 2.509078 3.100417 35 H 4.889738 2.755105 2.167056 1.092496 2.155537 36 H 8.137958 5.728822 5.870688 4.953843 5.686571 37 H 8.556636 6.479944 6.781890 6.302940 7.068825 38 H 10.015276 8.261000 8.516457 8.265565 8.884590 39 H 8.575222 7.250127 6.927430 7.068039 7.215105 40 H 6.825744 5.131694 4.628382 4.609141 4.786699 41 H 3.869217 3.801159 2.722635 3.871662 3.835085 42 H 5.366161 6.104768 5.432611 6.186530 6.102655 43 H 4.919715 5.064457 4.697840 5.102242 5.380694 44 H 2.747729 1.090791 2.189156 2.815251 4.232930 45 H 3.311949 1.090535 2.180832 2.756938 4.193114 46 H 6.000653 4.214480 2.776428 2.167731 1.091826 47 H 6.796021 4.718183 3.511344 2.173157 1.092572 48 H 5.799775 4.243577 2.823113 2.173477 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432073 0.000000 18 C 2.226431 1.365929 0.000000 19 C 7.736500 6.614864 5.704070 0.000000 20 C 3.596227 2.537573 1.474788 4.229381 0.000000 21 C 4.717044 3.035830 2.503704 3.720413 1.399737 22 C 5.972923 4.412266 3.775654 2.453939 2.420690 23 C 6.317285 5.203633 4.268066 1.436017 2.793365 24 C 5.537519 4.938128 3.764322 2.455148 2.420289 25 C 4.154681 3.755629 2.486403 3.722001 1.399276 26 C 3.866638 6.242997 5.753341 10.277052 6.758108 27 C 4.884594 7.245734 6.565027 10.525009 7.378988 28 C 6.140575 8.538899 7.918995 11.862985 8.760878 29 C 6.585648 8.989775 8.556247 12.902977 9.549135 30 C 5.872498 8.208237 7.956065 12.710533 9.084782 31 C 4.525216 6.841892 6.597669 11.464483 7.750384 32 H 6.782028 7.970304 7.065900 8.832447 7.136551 33 H 5.700828 7.615796 7.189106 11.217822 8.038303 34 H 2.479569 4.222768 3.202977 7.086544 3.794593 35 H 2.119709 4.264311 4.328182 9.793865 5.699107 36 H 3.490790 1.079680 2.207593 6.609764 2.938234 37 H 4.822448 2.754715 2.728527 4.585849 2.160116 38 H 6.860686 5.079283 4.649733 2.673194 3.404057 39 H 6.179388 5.874771 4.633350 2.675336 3.403547 40 H 3.775310 4.020556 2.684578 4.596125 2.149595 41 H 4.907681 7.152044 6.296757 9.770728 6.924019 42 H 7.651306 10.057841 9.634469 13.922828 10.621531 43 H 6.514372 8.763283 8.652173 13.598557 9.855768 44 H 3.363211 5.099406 4.955690 9.798536 6.064297 45 H 2.570637 3.920124 3.501819 8.038418 4.420387 46 H 2.772215 4.812117 4.206823 8.592528 5.106163 47 H 2.698627 4.503633 4.416184 9.462083 5.608694 48 H 3.440166 5.717906 5.414160 10.252415 6.540142 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787175 2.424425 1.398673 0.000000 25 C 2.412989 2.788048 2.408461 1.386192 0.000000 26 C 8.011896 9.051500 9.013225 7.921700 6.717060 27 C 8.691285 9.597264 9.360667 8.157200 7.078669 28 C 10.074518 10.981118 10.722680 9.499562 8.444752 29 C 10.824697 11.830951 11.699890 10.532612 9.396485 30 C 10.294919 11.401186 11.432282 10.358978 9.134020 31 C 8.937161 10.067380 10.157614 9.134234 7.877440 32 H 7.884689 8.316367 8.048657 7.308307 6.822390 33 H 9.037636 9.992552 10.050787 9.161555 8.116420 34 H 5.109482 5.993606 5.834025 4.725340 3.547782 35 H 6.792862 8.061695 8.388253 7.536529 6.163662 36 H 2.942341 4.260863 5.270784 5.277630 4.278088 37 H 1.084626 2.134064 3.386270 3.871532 3.400424 38 H 2.147847 1.083954 2.155695 3.405728 3.871967 39 H 3.871169 3.405864 2.155177 1.084006 2.148086 40 H 3.393923 3.871616 3.391934 2.143584 1.083585 41 H 8.255194 9.046294 8.677656 7.421588 6.444759 42 H 11.903028 12.898316 12.739651 11.552949 10.438454 43 H 11.018390 12.176811 12.291698 11.265121 10.007532 44 H 6.999859 8.153748 8.477918 7.725932 6.500723 45 H 5.337044 6.428343 6.729751 6.029825 4.854256 46 H 6.465525 7.451469 7.321152 6.159432 4.928552 47 H 6.815629 7.970972 8.111771 7.136534 5.821357 48 H 7.845754 8.947563 8.940240 7.825832 6.543741 26 27 28 29 30 26 C 0.000000 27 C 1.393536 0.000000 28 C 2.406031 1.385556 0.000000 29 C 2.824063 2.428346 1.385219 0.000000 30 C 2.442533 2.786103 2.381855 1.390375 0.000000 31 C 1.394716 2.379122 2.721513 2.393565 1.384121 32 H 5.587345 5.526963 6.319497 7.092914 7.141099 33 H 3.025400 3.484549 3.859624 3.866282 3.446737 34 H 3.197632 3.607263 4.992074 5.876061 5.636036 35 H 2.755067 4.037059 4.995867 5.051355 4.095393 36 H 7.296203 8.320599 9.608527 10.028560 9.202260 37 H 8.305262 9.124953 10.493150 11.128413 10.474428 38 H 10.021926 10.612253 11.996723 12.816172 12.340724 39 H 8.152716 8.204586 9.494880 10.621138 10.588640 40 H 5.913744 6.161048 7.505784 8.506809 8.335349 41 H 2.145114 1.081633 2.146739 3.402982 3.867629 42 H 3.907023 3.403623 2.146408 1.083171 2.162975 43 H 3.409446 3.869061 3.378710 2.163017 1.083473 44 H 2.742760 3.979503 4.913125 4.970633 4.044552 45 H 3.460888 4.470084 5.690298 6.118325 5.426244 46 H 3.332857 3.680632 4.776827 5.483681 5.255670 47 H 4.013045 4.745875 5.672855 5.998111 5.434902 48 H 2.670568 3.206673 3.961756 4.279679 3.886805 31 32 33 34 35 31 C 0.000000 32 H 6.437100 0.000000 33 H 2.993397 4.160343 0.000000 34 H 4.436623 4.958377 4.884258 0.000000 35 H 2.819617 7.126028 4.741559 3.508681 0.000000 36 H 7.838607 8.779516 8.548309 5.261774 5.209647 37 H 9.095273 8.337680 9.212415 5.638187 6.803705 38 H 10.992700 9.058196 10.826492 7.013375 8.929121 39 H 9.439418 7.363483 9.437697 5.010064 8.075468 40 H 7.136170 6.478746 7.539258 2.774449 5.624056 41 H 3.366607 5.173901 4.051686 3.164282 4.520074 42 H 3.386842 7.856687 4.628439 6.928950 6.059311 43 H 2.135006 7.936328 3.983369 6.557886 4.567572 44 H 2.810601 5.157983 2.719012 3.625164 2.574300 45 H 4.109558 4.589634 3.806366 2.529255 3.066529 46 H 4.262921 7.368064 6.152885 2.669583 3.060921 47 H 4.439481 8.573561 6.761682 3.917061 2.516620 48 H 3.085106 7.837728 5.633724 3.761371 2.474291 36 37 38 39 40 36 H 0.000000 37 H 2.338148 0.000000 38 H 4.727859 2.459752 0.000000 39 H 6.288133 4.955481 4.299762 0.000000 40 H 4.743271 4.295824 4.955543 2.474409 0.000000 41 H 8.227757 8.800603 10.083563 7.366429 5.482607 42 H 11.092652 12.211550 13.887892 11.601116 9.529219 43 H 9.707783 11.113759 13.084321 11.547535 9.250761 44 H 5.989948 6.999030 8.949662 8.252382 6.082252 45 H 4.826209 5.436815 7.239917 6.607422 4.563436 46 H 5.823437 6.903942 8.479632 6.379919 4.038691 47 H 5.396033 7.008712 8.906806 7.546412 5.147846 48 H 6.715903 8.127152 9.938968 8.087461 5.700084 41 42 43 44 45 41 H 0.000000 42 H 4.287236 0.000000 43 H 4.950659 2.520878 0.000000 44 H 4.461263 5.967125 4.524967 0.000000 45 H 4.538936 7.173218 6.080813 1.773295 0.000000 46 H 3.519320 6.444899 6.090719 4.761709 4.402427 47 H 4.913839 6.919125 6.016406 4.918350 4.848123 48 H 3.562821 5.182180 4.586498 4.428873 4.752025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.773634 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327029 0.0729537 0.0654724 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5747184958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5322676847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.000078 -0.000018 0.000013 Rot= 1.000000 0.000000 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1407 191. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2844 1740. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000552 0.000002328 0.000000866 2 9 0.000001121 -0.000000121 0.000000896 3 9 0.000000155 0.000000520 -0.000000757 4 8 0.000001966 -0.000000863 0.000003702 5 7 0.000000121 -0.000001586 -0.000003717 6 7 0.000000134 0.000003484 0.000006158 7 7 0.000002842 -0.000002863 -0.000002334 8 7 -0.000002183 0.000000608 -0.000002100 9 7 -0.000001327 -0.000001219 -0.000002482 10 6 -0.000000483 -0.000001976 -0.000001333 11 6 -0.000001373 0.000003073 0.000005941 12 6 0.000002362 -0.000003936 -0.000002497 13 6 -0.000002362 0.000002315 -0.000000507 14 6 0.000001510 0.000000567 0.000000632 15 6 -0.000001941 0.000000840 -0.000000045 16 6 -0.000000579 -0.000000471 0.000000951 17 6 -0.000000464 -0.000000116 -0.000001805 18 6 0.000001175 -0.000000328 0.000001201 19 6 0.000001384 -0.000003301 0.000000567 20 6 0.000000043 -0.000000303 -0.000000577 21 6 0.000000383 -0.000001839 -0.000000644 22 6 -0.000000524 -0.000000780 -0.000001881 23 6 -0.000000059 -0.000001217 -0.000000726 24 6 -0.000001864 -0.000000421 -0.000001357 25 6 0.000001232 -0.000000931 -0.000000557 26 6 -0.000001070 0.000001134 -0.000000536 27 6 0.000001592 -0.000000244 -0.000000935 28 6 -0.000002153 0.000001657 0.000001964 29 6 0.000000634 0.000001063 -0.000000934 30 6 0.000000685 0.000000947 0.000000998 31 6 -0.000001013 0.000002613 0.000001152 32 1 0.000000819 -0.000000800 0.000000003 33 1 0.000000994 0.000001368 0.000000673 34 1 0.000001554 -0.000001008 0.000000236 35 1 -0.000001180 0.000001339 0.000000482 36 1 0.000000028 -0.000000365 -0.000000386 37 1 0.000000243 -0.000000962 0.000000423 38 1 0.000000060 -0.000001504 -0.000000180 39 1 0.000000048 -0.000001445 -0.000001165 40 1 -0.000000126 -0.000000722 -0.000000487 41 1 -0.000000772 0.000001065 -0.000000235 42 1 -0.000000280 0.000001314 0.000000835 43 1 -0.000000306 0.000001573 0.000000917 44 1 -0.000000136 0.000000718 0.000000622 45 1 0.000000721 -0.000000555 0.000000532 46 1 -0.000000370 0.000000700 -0.000000526 47 1 -0.000000368 0.000000511 -0.000000496 48 1 -0.000000323 0.000000141 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006158 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004890 RMS 0.000000915 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.94D-09 DEPred=-3.35D-09 R= 8.77D-01 Trust test= 8.77D-01 RLast= 6.60D-04 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00282 0.00326 0.00635 0.00889 Eigenvalues --- 0.00976 0.01099 0.01323 0.01521 0.01626 Eigenvalues --- 0.01796 0.01860 0.01999 0.02102 0.02104 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02199 Eigenvalues --- 0.02206 0.02217 0.02220 0.02228 0.02243 Eigenvalues --- 0.02252 0.02264 0.02275 0.02277 0.02370 Eigenvalues --- 0.02403 0.02470 0.02505 0.02952 0.03151 Eigenvalues --- 0.03743 0.04467 0.04822 0.05083 0.05463 Eigenvalues --- 0.05576 0.05622 0.05879 0.06040 0.06415 Eigenvalues --- 0.06934 0.08111 0.08175 0.09444 0.12636 Eigenvalues --- 0.15644 0.15696 0.15914 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16009 0.16031 0.16179 0.16674 0.17168 Eigenvalues --- 0.18579 0.19111 0.20377 0.22021 0.22263 Eigenvalues --- 0.22623 0.22954 0.23311 0.23445 0.23879 Eigenvalues --- 0.24063 0.24626 0.24769 0.24928 0.24995 Eigenvalues --- 0.24996 0.25032 0.25291 0.25832 0.25956 Eigenvalues --- 0.26803 0.27988 0.29014 0.29380 0.30254 Eigenvalues --- 0.31010 0.32881 0.34227 0.34530 0.34584 Eigenvalues --- 0.34609 0.34656 0.34799 0.34973 0.35335 Eigenvalues --- 0.35414 0.35504 0.35551 0.35568 0.35577 Eigenvalues --- 0.35605 0.35787 0.35902 0.36063 0.36457 Eigenvalues --- 0.37322 0.39414 0.40203 0.42020 0.42579 Eigenvalues --- 0.43108 0.43452 0.44998 0.45856 0.46682 Eigenvalues --- 0.46789 0.46986 0.47139 0.47212 0.47599 Eigenvalues --- 0.47818 0.48228 0.49170 0.50289 0.52208 Eigenvalues --- 0.52734 0.53448 0.53941 0.56101 0.59570 Eigenvalues --- 0.64145 0.67262 1.28330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.02744550D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.80717 0.30094 -0.04915 -0.06252 0.00356 Iteration 1 RMS(Cart)= 0.00005617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00001 0.00000 3.27871 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56239 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64985 0.00000 0.00000 0.00000 0.00001 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55480 0.00000 0.00000 0.00001 0.00001 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49400 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 -0.00001 0.00000 2.49350 R13 2.46052 0.00000 0.00000 -0.00001 -0.00001 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04203 R18 2.93601 0.00000 0.00000 -0.00001 -0.00001 2.93600 R19 2.06130 0.00000 0.00000 0.00001 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90152 0.00000 0.00000 -0.00001 -0.00001 2.90151 R24 2.84639 0.00000 0.00000 -0.00001 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00001 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00001 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 0.00000 0.00000 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64420 0.00000 0.00000 0.00000 0.00000 2.64419 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63340 0.00000 0.00000 0.00000 0.00000 2.63341 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61769 0.00000 0.00000 0.00000 0.00000 2.61769 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61561 0.00000 0.00000 0.00000 0.00000 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86588 0.00000 0.00000 0.00001 0.00001 1.86589 A3 1.91282 0.00000 -0.00001 0.00000 0.00000 1.91282 A4 2.10805 0.00000 0.00000 -0.00001 -0.00001 2.10804 A5 2.26011 0.00000 0.00000 0.00001 0.00001 2.26012 A6 1.78678 0.00000 0.00001 -0.00001 0.00000 1.78678 A7 1.78519 0.00000 0.00000 -0.00001 0.00000 1.78519 A8 1.95868 0.00000 0.00000 0.00000 0.00000 1.95868 A9 2.01078 0.00000 -0.00001 0.00001 0.00000 2.01078 A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 A11 2.15026 0.00000 0.00000 -0.00001 -0.00001 2.15025 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14410 0.00000 0.00000 0.00001 0.00000 2.14410 A14 2.20989 0.00000 0.00000 -0.00001 -0.00001 2.20989 A15 1.95480 0.00000 0.00000 0.00001 0.00001 1.95481 A16 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A17 1.85660 0.00000 0.00000 -0.00002 -0.00001 1.85658 A18 1.92912 0.00000 0.00000 -0.00001 0.00000 1.92911 A19 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A20 1.89838 0.00000 0.00000 0.00001 0.00000 1.89838 A21 1.91600 0.00000 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0.00000 -0.00001 -0.02531 D106 3.10552 0.00000 0.00000 -0.00001 -0.00001 3.10552 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00185 0.00000 0.00001 -0.00001 0.00000 -0.00185 D109 3.14040 0.00000 0.00000 0.00000 0.00000 3.14041 D110 0.00066 0.00000 0.00000 0.00001 0.00000 0.00066 D111 0.00789 0.00000 0.00000 0.00001 0.00000 0.00790 D112 -3.13185 0.00000 -0.00001 0.00001 0.00000 -3.13185 D113 -3.14107 0.00000 0.00000 -0.00001 0.00000 -3.14107 D114 -0.00079 0.00000 0.00000 0.00001 0.00000 -0.00079 D115 -0.00132 0.00000 0.00001 -0.00001 0.00000 -0.00133 D116 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D117 0.00040 0.00000 -0.00001 0.00001 0.00000 0.00040 D118 3.14129 0.00000 -0.00001 0.00001 0.00000 3.14129 D119 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D122 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D123 -0.00867 0.00000 0.00000 -0.00001 0.00000 -0.00868 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.316821D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989567 7.925503 6.668816 2 9 0 -2.026904 10.803034 2.837107 3 9 0 2.392301 9.501331 -0.017328 4 8 0 1.075127 8.397487 4.448370 5 7 0 1.119773 11.156813 5.091450 6 7 0 2.130856 10.894065 5.949610 7 7 0 2.731807 12.509986 4.484700 8 7 0 -0.506570 7.357900 6.483920 9 7 0 3.781662 4.284553 11.991266 10 6 0 3.068933 11.730020 5.545895 11 6 0 1.499547 12.115166 4.226353 12 6 0 -0.106777 10.393243 5.137326 13 6 0 -0.065816 9.168165 4.182665 14 6 0 -1.361618 8.311097 4.364713 15 6 0 -1.361186 7.093721 3.429035 16 6 0 -1.492937 7.854297 5.793996 17 6 0 -2.206222 7.239524 8.036371 18 6 0 -0.887370 7.011383 7.763710 19 6 0 2.994302 4.749198 11.278194 20 6 0 0.112470 6.436282 8.682720 21 6 0 -0.105097 6.411704 10.065225 22 6 0 0.834185 5.856929 10.919506 23 6 0 2.017051 5.323110 10.396288 24 6 0 2.250128 5.351774 9.017470 25 6 0 1.301852 5.905355 8.171392 26 6 0 0.051379 9.656434 2.741418 27 6 0 1.177138 9.340427 1.983292 28 6 0 1.296362 9.820636 0.689095 29 6 0 0.328554 10.618059 0.100626 30 6 0 -0.800141 10.940147 0.845909 31 6 0 -0.917291 10.458293 2.138151 32 1 0 4.029300 11.783720 6.038246 33 1 0 0.854150 12.487523 3.443733 34 1 0 0.936700 7.976363 5.314061 35 1 0 -2.220453 8.943194 4.127208 36 1 0 -2.754166 7.026564 8.941973 37 1 0 -1.006510 6.845309 10.484577 38 1 0 0.661209 5.843147 11.989482 39 1 0 3.168663 4.939862 8.615362 40 1 0 1.476720 5.924915 7.102189 41 1 0 1.956951 8.727258 2.414386 42 1 0 0.457932 10.976859 -0.913170 43 1 0 -1.589099 11.560302 0.437415 44 1 0 -0.944023 11.045872 4.886476 45 1 0 -0.220952 10.056572 6.168289 46 1 0 -0.475075 6.482269 3.610735 47 1 0 -2.251653 6.483296 3.596867 48 1 0 -1.354986 7.414345 2.384866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887628 0.000000 3 F 8.726526 5.419558 0.000000 4 O 4.655629 4.243280 4.784964 0.000000 5 N 5.460414 3.887004 5.519018 2.833624 0.000000 6 N 5.962244 5.194510 6.132895 3.098578 1.351948 7 N 7.649965 5.317291 5.425452 4.433797 2.190406 8 N 2.553748 5.242100 7.433974 2.779563 4.360700 9 N 9.350643 12.650244 13.166299 9.007599 10.095597 10 C 7.241596 5.845031 6.031114 4.035542 2.081900 11 C 6.608407 4.010929 5.063395 3.748408 1.345756 12 C 4.092149 3.024207 5.797530 2.419628 1.445534 13 C 4.034039 2.886034 4.877836 1.402247 2.487214 14 C 2.847418 2.997655 5.891591 2.439711 3.844938 15 C 3.720170 3.814783 5.635838 2.945246 5.042569 16 C 1.735016 4.209912 7.181871 2.949697 4.269243 17 C 1.718837 6.305800 9.545903 4.998188 5.922834 18 C 2.540401 6.320330 8.803444 4.094405 5.324865 19 C 8.194019 11.537478 12.269229 7.977452 9.102043 20 C 3.987006 7.603726 9.501736 4.764741 6.016253 21 C 4.706096 8.673109 10.837004 6.073328 6.982464 22 C 6.080168 9.898231 11.632873 6.956155 7.882676 23 C 6.762597 10.174692 11.226831 6.761415 7.935899 24 C 6.292428 9.284726 9.943169 5.615485 7.098578 25 C 4.975440 7.970099 9.009731 4.485868 6.090731 26 C 5.260031 2.375523 3.621416 2.355142 2.985842 27 C 6.427875 3.624100 2.346272 2.641241 3.600444 28 C 7.597222 4.077151 1.342413 4.025723 4.604051 29 C 7.835873 3.615346 2.349478 4.938744 5.081792 30 C 6.912880 2.342779 3.606530 4.791605 4.664508 31 C 5.588943 1.355961 4.063897 3.681543 3.655070 32 H 8.034174 6.920018 6.675256 4.766699 3.123265 33 H 6.781397 3.392045 4.823090 4.217407 2.134553 34 H 4.153735 4.786264 5.733063 0.972589 3.193483 35 H 2.843766 2.271746 6.226250 3.355858 4.121527 36 H 2.455758 7.215264 10.624485 6.060972 6.847839 37 H 4.433888 8.671135 11.353254 6.571017 7.224677 38 H 6.780402 10.751391 12.670535 7.972725 8.719413 39 H 7.115257 9.734421 9.794543 5.805333 7.434137 40 H 4.913032 7.366299 8.019760 3.649334 5.616337 41 H 6.573509 4.512055 2.588813 2.241306 3.710832 42 H 8.870318 4.502133 2.592586 5.981656 6.043664 43 H 7.348703 2.554144 4.505297 5.761012 5.400078 44 H 4.134936 2.330562 6.128944 3.358995 2.076915 45 H 3.529478 3.862052 6.737896 2.718548 2.041484 46 H 4.213959 4.655715 5.522628 2.602464 5.156299 47 H 3.472945 4.391798 6.613415 3.931495 5.953323 48 H 4.613607 3.484137 4.916116 3.336175 5.239856 6 7 8 9 10 6 N 0.000000 7 N 2.262366 0.000000 8 N 4.443644 6.405307 0.000000 9 N 9.105627 11.185190 7.626616 0.000000 10 C 1.319770 1.359461 5.725342 9.873489 0.000000 11 C 2.204371 1.319505 5.634952 11.261457 2.086264 12 C 2.432618 3.600567 3.344616 9.970584 3.469731 13 C 3.305479 4.368717 2.960928 9.981333 4.271785 14 C 4.623959 5.865253 2.476031 10.041449 5.719615 15 C 5.743716 6.870441 3.183156 10.375554 6.752949 16 C 4.732471 6.421694 1.302046 8.886542 5.991113 17 C 6.043219 8.048371 2.304981 7.760658 7.361677 18 C 5.241743 7.354249 1.379473 6.863505 6.544965 19 C 8.179166 10.317475 6.484327 1.159441 9.033089 20 C 5.604963 7.834168 2.463192 5.388821 6.826713 21 C 6.483004 8.739526 3.725884 4.831284 7.667026 22 C 7.194024 9.448326 4.870828 3.508369 8.268192 23 C 7.128916 9.333216 5.080911 2.595459 8.104397 24 C 6.335849 8.486343 4.247682 3.511128 7.307824 25 C 5.523658 7.697897 2.868421 4.834036 6.628916 26 C 4.018513 4.285614 4.427288 11.328363 4.611993 27 C 4.365209 4.326678 5.198167 11.511080 4.688409 28 C 5.433382 4.868237 6.549475 12.828250 5.511466 29 C 6.126588 5.345571 7.216128 13.907717 6.196538 30 C 5.885629 5.308470 6.686243 13.766221 6.138688 31 C 4.899828 4.799131 5.354142 12.541097 5.396294 32 H 2.098436 2.150455 6.353001 9.577958 1.080555 33 H 3.232415 2.147025 6.116153 12.203253 3.146134 34 H 3.216041 4.946109 1.958084 8.142993 4.323205 35 H 5.104991 6.113484 3.317324 10.934886 6.144646 36 H 6.911964 8.946011 3.347163 7.715819 8.219752 37 H 6.841156 9.058813 4.064228 5.635085 8.053584 38 H 8.009475 10.249676 5.828327 3.488043 9.053851 39 H 6.605742 8.634813 4.888487 3.493125 7.452371 40 H 5.142839 7.196503 2.523717 5.648595 6.217430 41 H 4.150072 4.381282 4.950271 10.713722 4.478775 42 H 7.064225 6.054584 8.291204 14.911694 7.007431 43 H 6.683280 5.996053 7.442599 14.672188 6.915391 44 H 3.257019 3.977031 4.042812 10.886945 4.123918 45 H 2.506036 4.191956 2.732038 9.123825 3.743146 46 H 5.632509 6.883406 3.003816 9.653138 6.621459 47 H 6.648058 7.870459 3.485014 10.568883 7.722400 48 H 6.080045 6.861249 4.186316 11.334182 6.941773 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337226 1.553664 0.000000 14 C 4.761968 2.550860 1.564228 0.000000 15 C 5.833903 3.921562 2.559153 1.535415 0.000000 16 C 5.437597 2.966294 2.521767 1.506240 2.487745 17 C 7.212548 4.770543 4.811657 3.916976 4.686458 18 C 6.652733 4.352493 4.260345 3.669788 4.361271 19 C 10.306320 8.898438 8.901580 8.913887 9.277734 20 C 7.350708 5.317465 5.267396 4.932854 5.495916 21 C 8.318460 6.335364 6.496470 6.138597 6.788367 22 C 9.187303 7.409262 7.560378 7.335517 7.902941 23 C 9.190643 7.607468 7.598150 7.531492 7.942932 24 C 8.322358 6.784315 6.580560 6.591696 6.877977 25 C 7.359631 5.597404 5.331640 5.231871 5.567219 26 C 3.216766 2.511628 1.526216 2.538026 3.005937 27 C 3.582519 3.564378 2.532164 3.629872 3.685234 28 C 4.221178 4.699302 3.806085 4.780558 4.691045 29 C 4.542486 5.060475 4.349801 5.134315 5.133663 30 C 4.254014 4.381337 3.848778 4.428221 4.667152 31 C 3.598183 3.107446 2.563099 3.124973 3.630946 32 H 3.129291 4.455583 5.201373 6.627354 7.606669 33 H 1.080593 2.859658 3.522853 4.816676 5.831041 34 H 4.316201 2.638445 1.924965 2.509098 3.100429 35 H 4.889748 2.755106 2.167059 1.092498 2.155536 36 H 8.137876 5.728747 5.870664 4.953840 5.686597 37 H 8.556697 6.480003 6.781936 6.302965 7.068817 38 H 10.015348 8.261066 8.516495 8.265573 8.884552 39 H 8.575217 7.250146 6.927425 7.068005 7.215028 40 H 6.825698 5.131677 4.628359 4.609100 4.786635 41 H 3.869155 3.801168 2.722645 3.871675 3.835100 42 H 5.366135 6.104753 5.432607 6.186526 6.102680 43 H 4.919722 5.064432 4.697831 5.102230 5.380714 44 H 2.747759 1.090793 2.189150 2.815247 4.232926 45 H 3.311954 1.090535 2.180833 2.756934 4.193105 46 H 6.000636 4.214480 2.776443 2.167730 1.091825 47 H 6.796007 4.718177 3.511348 2.173156 1.092574 48 H 5.799754 4.243571 2.823106 2.173477 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432071 0.000000 18 C 2.226430 1.365930 0.000000 19 C 7.736497 6.614877 5.704074 0.000000 20 C 3.596224 2.537577 1.474788 4.229384 0.000000 21 C 4.717051 3.035830 2.503705 3.720416 1.399735 22 C 5.972926 4.412269 3.775655 2.453941 2.420689 23 C 6.317280 5.203642 4.268067 1.436020 2.793367 24 C 5.537504 4.938139 3.764321 2.455151 2.420289 25 C 4.154664 3.755639 2.486402 3.722003 1.399275 26 C 3.866631 6.242975 5.753343 10.277076 6.758119 27 C 4.884603 7.245736 6.565049 10.525050 7.379019 28 C 6.140577 8.538893 7.919012 11.863031 8.760907 29 C 6.585641 8.989752 8.556251 12.903014 9.549151 30 C 5.872478 8.208192 7.956052 12.710555 9.084782 31 C 4.525192 6.841844 6.597651 11.464498 7.750378 32 H 6.781970 7.970192 7.065838 8.832484 7.136519 33 H 5.700818 7.615753 7.189103 11.217875 8.038321 34 H 2.479591 4.222779 3.202998 7.086550 3.794610 35 H 2.119707 4.264300 4.328181 9.793869 5.699107 36 H 3.490789 1.079680 2.207592 6.609781 2.938239 37 H 4.822470 2.754710 2.728533 4.585848 2.160118 38 H 6.860694 5.079283 4.649733 2.673196 3.404056 39 H 6.179366 5.874783 4.633349 2.675337 3.403547 40 H 3.775281 4.020567 2.684576 4.596127 2.149594 41 H 4.907703 7.152068 6.296797 9.770780 6.924066 42 H 7.651297 10.057817 9.634474 13.922869 10.621548 43 H 6.514344 8.763224 8.652149 13.598573 9.855759 44 H 3.363190 5.099340 4.955682 9.798600 6.064319 45 H 2.570614 3.920050 3.501808 8.038483 4.420411 46 H 2.772207 4.812127 4.206797 8.592440 5.106109 47 H 2.698642 4.503681 4.416188 9.462025 5.608670 48 H 3.440168 5.717926 5.414149 10.252346 6.540107 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.407936 1.399247 0.000000 24 C 2.787172 2.424421 1.398672 0.000000 25 C 2.412986 2.788045 2.408461 1.386192 0.000000 26 C 8.011922 9.051527 9.013245 7.921706 6.717059 27 C 8.691328 9.597307 9.360705 8.157225 7.078690 28 C 10.074557 10.981161 10.722720 9.499591 8.444774 29 C 10.824727 11.830985 11.699921 10.532631 9.396497 30 C 10.294934 11.401206 11.432297 10.358980 9.134013 31 C 8.937172 10.067394 10.157622 9.134227 7.877426 32 H 7.884691 8.316388 8.048673 7.308293 6.822350 33 H 9.037692 9.992616 10.050829 9.161562 8.116411 34 H 5.109506 5.993624 5.834032 4.725336 3.547780 35 H 6.792880 8.061710 8.388254 7.536515 6.163645 36 H 2.942331 4.260862 5.270797 5.277649 4.278106 37 H 1.084627 2.134062 3.386268 3.871530 3.400423 38 H 2.147847 1.083954 2.155693 3.405725 3.871964 39 H 3.871166 3.405860 2.155176 1.084006 2.148086 40 H 3.393920 3.871613 3.391934 2.143584 1.083585 41 H 8.255251 9.046351 8.677706 7.421628 6.444797 42 H 11.903058 12.898352 12.739685 11.552972 10.438468 43 H 11.018396 12.176823 12.291706 11.265116 10.007518 44 H 6.999911 8.153810 8.477971 7.725960 6.500734 45 H 5.337096 6.428405 6.729806 6.029858 4.854272 46 H 6.465470 7.451399 7.321070 6.159345 4.928477 47 H 6.815605 7.970933 8.111719 7.136477 5.821313 48 H 7.845727 8.947520 8.940178 7.825758 6.543678 26 27 28 29 30 26 C 0.000000 27 C 1.393538 0.000000 28 C 2.406029 1.385554 0.000000 29 C 2.824063 2.428347 1.385219 0.000000 30 C 2.442532 2.786104 2.381853 1.390374 0.000000 31 C 1.394715 2.379125 2.721512 2.393566 1.384123 32 H 5.587332 5.526949 6.319499 7.092928 7.141112 33 H 3.025352 3.484454 3.859517 3.866201 3.446700 34 H 3.197643 3.607285 4.992095 5.876079 5.636046 35 H 2.755058 4.037052 4.995849 5.051333 4.095367 36 H 7.296176 8.320599 9.608518 10.028531 9.202206 37 H 8.305303 9.125008 10.493200 11.128453 10.474455 38 H 10.021962 10.612303 11.996773 12.816214 12.340752 39 H 8.152713 8.204603 9.494903 10.621153 10.588637 40 H 5.913725 6.161053 7.505794 8.506807 8.335328 41 H 2.145115 1.081632 2.146737 3.402983 3.867629 42 H 3.907022 3.403624 2.146409 1.083170 2.162974 43 H 3.409445 3.869063 3.378708 2.163017 1.083473 44 H 2.742743 3.979490 4.913098 4.970597 4.044510 45 H 3.460884 4.470091 5.690296 6.118313 5.426222 46 H 3.332894 3.680686 4.776888 5.483744 5.255721 47 H 4.013048 4.745886 5.672864 5.998120 5.434904 48 H 2.670571 3.206665 3.961756 4.279701 3.886839 31 32 33 34 35 31 C 0.000000 32 H 6.437100 0.000000 33 H 2.993380 4.160339 0.000000 34 H 4.436628 4.958285 4.884210 0.000000 35 H 2.819593 7.126014 4.741581 3.508703 0.000000 36 H 7.838551 8.779384 8.548255 5.261783 5.209634 37 H 9.095298 8.337694 9.212498 5.638225 6.803743 38 H 10.992723 9.058236 10.826578 7.013397 8.929144 39 H 9.439405 7.363465 9.437686 5.010049 8.075442 40 H 7.136139 6.478675 7.539212 2.774430 5.624020 41 H 3.366608 5.173872 4.051582 3.164312 4.520076 42 H 3.386843 7.856709 4.628358 6.928969 6.059286 43 H 2.135007 7.936350 3.983360 6.557893 4.567542 44 H 2.810562 5.157997 2.719060 3.625167 2.574300 45 H 4.109535 4.589618 3.806386 2.529255 3.066533 46 H 4.262959 7.368011 6.152869 2.669596 3.060921 47 H 4.439480 8.573517 6.761672 3.917091 2.516611 48 H 3.085135 7.837675 5.633703 3.761366 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338115 0.000000 38 H 4.727851 2.459747 0.000000 39 H 6.288156 4.955478 4.299759 0.000000 40 H 4.743294 4.295825 4.955540 2.474408 0.000000 41 H 8.227781 8.800671 10.083625 7.366460 5.482631 42 H 11.092622 12.211590 13.887935 11.601135 9.529221 43 H 9.707712 11.113777 13.084342 11.547526 9.250732 44 H 5.989868 6.999098 8.949738 8.252402 6.082235 45 H 4.826122 5.436879 7.239989 6.607449 4.563425 46 H 5.823454 6.903906 8.479564 6.379823 4.038613 47 H 5.396093 7.008707 8.906769 7.546344 5.147799 48 H 6.715932 8.127150 9.938931 8.087370 5.700009 41 42 43 44 45 41 H 0.000000 42 H 4.287236 0.000000 43 H 4.950659 2.520877 0.000000 44 H 4.461260 5.967087 4.524921 0.000000 45 H 4.538956 7.173205 6.080785 1.773299 0.000000 46 H 3.519371 6.444964 6.090766 4.761712 4.402420 47 H 4.913855 6.919133 6.016404 4.918343 4.848119 48 H 3.562799 5.182202 4.586538 4.428875 4.752019 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773631 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327061 0.0729533 0.0654724 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5776324621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5351815145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.000134 0.000026 -0.000007 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 3670 3431. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3103 756. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 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 -0.000000800 -0.000000061 -0.000000362 2 9 -0.000000483 0.000000948 0.000000503 3 9 -0.000000663 0.000000696 0.000000177 4 8 0.000001016 0.000001526 0.000001549 5 7 -0.000002308 0.000001273 0.000003430 6 7 0.000001442 -0.000002641 -0.000001866 7 7 0.000000409 0.000000465 0.000002400 8 7 0.000000657 -0.000000364 -0.000000983 9 7 0.000000280 -0.000001905 -0.000001164 10 6 0.000001277 0.000001738 0.000000348 11 6 0.000001554 -0.000003371 -0.000002465 12 6 0.000001254 0.000002251 0.000000248 13 6 -0.000000791 -0.000001163 0.000001777 14 6 0.000000993 0.000002400 0.000000165 15 6 -0.000002821 -0.000000393 -0.000001176 16 6 -0.000003185 0.000001980 0.000001207 17 6 0.000000862 0.000001004 -0.000000078 18 6 0.000000188 -0.000001373 0.000000044 19 6 -0.000001531 -0.000002050 -0.000001748 20 6 -0.000000690 -0.000000240 -0.000001335 21 6 -0.000000041 -0.000001439 0.000000966 22 6 -0.000001546 -0.000000514 -0.000000432 23 6 0.000001699 -0.000001955 -0.000000312 24 6 -0.000000922 -0.000000859 -0.000001777 25 6 0.000001592 -0.000001214 -0.000001177 26 6 0.000000784 0.000000637 -0.000001275 27 6 -0.000000512 0.000000073 0.000000781 28 6 0.000000140 0.000001461 -0.000000601 29 6 -0.000000378 0.000000817 0.000000253 30 6 -0.000000261 0.000001230 0.000001356 31 6 0.000000492 0.000002145 -0.000000960 32 1 0.000000669 -0.000000977 0.000000543 33 1 0.000001116 0.000000638 0.000001016 34 1 0.000000067 -0.000000913 -0.000000669 35 1 -0.000000015 0.000000604 0.000000776 36 1 -0.000000201 0.000000052 -0.000000387 37 1 0.000000553 -0.000001041 0.000000022 38 1 0.000000018 -0.000001467 -0.000000372 39 1 0.000000028 -0.000001328 -0.000001229 40 1 -0.000000092 -0.000000819 -0.000000202 41 1 -0.000000291 0.000000483 0.000000216 42 1 -0.000000003 0.000001378 0.000000605 43 1 -0.000000074 0.000001570 0.000001090 44 1 0.000000498 -0.000000358 0.000001645 45 1 -0.000000213 -0.000000981 0.000000110 46 1 0.000000369 0.000000381 -0.000000180 47 1 0.000000333 0.000001223 -0.000000348 48 1 -0.000000469 0.000000451 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002810 RMS 0.000000573 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= -9.00D-10 DEPred=-1.32D-09 R= 6.84D-01 Trust test= 6.84D-01 RLast= 3.96D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00282 0.00318 0.00547 0.00857 Eigenvalues --- 0.00938 0.01100 0.01358 0.01502 0.01626 Eigenvalues --- 0.01796 0.01861 0.01994 0.02103 0.02105 Eigenvalues --- 0.02156 0.02163 0.02192 0.02192 0.02205 Eigenvalues --- 0.02213 0.02218 0.02220 0.02230 0.02243 Eigenvalues --- 0.02253 0.02269 0.02276 0.02289 0.02382 Eigenvalues --- 0.02425 0.02476 0.02505 0.02965 0.03623 Eigenvalues --- 0.04394 0.04576 0.04825 0.05096 0.05488 Eigenvalues --- 0.05587 0.05630 0.05881 0.06364 0.06431 Eigenvalues --- 0.06980 0.08138 0.08184 0.09550 0.12722 Eigenvalues --- 0.15620 0.15772 0.15893 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16011 0.16034 0.16228 0.16672 0.17170 Eigenvalues --- 0.18781 0.19120 0.20602 0.22026 0.22327 Eigenvalues --- 0.22624 0.22959 0.23247 0.23444 0.23844 Eigenvalues --- 0.24083 0.24584 0.24677 0.24980 0.24993 Eigenvalues --- 0.24996 0.25063 0.25279 0.25906 0.26185 Eigenvalues --- 0.27039 0.28000 0.29087 0.29441 0.30687 Eigenvalues --- 0.31014 0.32949 0.34493 0.34516 0.34585 Eigenvalues --- 0.34656 0.34707 0.34811 0.34983 0.35341 Eigenvalues --- 0.35443 0.35504 0.35551 0.35568 0.35598 Eigenvalues --- 0.35611 0.35812 0.35938 0.36076 0.36495 Eigenvalues --- 0.37366 0.39547 0.40212 0.42042 0.42577 Eigenvalues --- 0.43096 0.43425 0.44804 0.45858 0.46669 Eigenvalues --- 0.46797 0.47035 0.47139 0.47589 0.47717 Eigenvalues --- 0.47837 0.48229 0.49749 0.50192 0.52215 Eigenvalues --- 0.52766 0.53441 0.53949 0.56124 0.59702 Eigenvalues --- 0.64180 0.67188 1.28353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.99460660D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.80230 0.20760 -0.00344 0.00223 -0.00870 Iteration 1 RMS(Cart)= 0.00004585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27871 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56239 0.00000 0.00000 0.00000 0.00000 2.56239 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00001 0.00000 2.64987 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49400 0.00000 0.00000 0.00000 0.00000 2.49400 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R18 2.93600 0.00000 0.00000 -0.00001 0.00000 2.93599 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 0.00000 0.00000 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04847 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63341 0.00000 0.00000 0.00000 0.00000 2.63341 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61769 0.00000 0.00000 0.00000 0.00000 2.61769 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61561 0.00000 0.00000 0.00000 0.00000 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86589 0.00000 0.00000 0.00001 0.00001 1.86589 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A5 2.26012 0.00000 0.00000 0.00000 0.00000 2.26012 A6 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A7 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A8 1.95868 0.00000 0.00000 0.00000 0.00000 1.95869 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 A11 2.15025 0.00000 0.00000 0.00000 0.00000 2.15025 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14410 0.00000 0.00000 0.00000 0.00000 2.14411 A14 2.20989 0.00000 0.00000 -0.00001 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A17 1.85658 0.00000 0.00000 0.00000 0.00000 1.85659 A18 1.92911 0.00000 0.00000 0.00000 0.00000 1.92911 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89838 0.00000 0.00000 0.00000 0.00000 1.89838 A21 1.91600 0.00000 0.00000 -0.00001 -0.00001 1.91599 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0.00000 0.00000 0.00000 2.08965 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A63 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A64 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A66 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A67 2.14011 0.00000 0.00000 0.00000 0.00000 2.14011 A68 2.04444 0.00000 0.00000 0.00000 0.00000 2.04444 A69 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A70 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A71 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A72 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13673 0.00000 0.00000 0.00000 0.00000 2.13673 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A77 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A78 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A79 2.11955 0.00000 0.00000 0.00000 0.00000 2.11955 A80 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A81 2.08468 0.00000 0.00000 0.00000 0.00000 2.08468 A82 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 A83 2.14741 0.00000 0.00000 0.00000 0.00000 2.14741 A84 3.14029 0.00000 0.00000 0.00000 0.00000 3.14030 A85 3.14350 0.00000 -0.00001 0.00000 -0.00001 3.14349 D1 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00046 D2 3.12886 0.00000 0.00000 -0.00001 -0.00001 3.12886 D3 0.00835 0.00000 -0.00001 0.00000 -0.00001 0.00834 D4 -3.11088 0.00000 0.00000 0.00000 0.00000 -3.11088 D5 1.22204 0.00000 0.00000 0.00003 0.00003 1.22207 D6 -0.89452 0.00000 0.00000 0.00003 0.00004 -0.89449 D7 -2.99354 0.00000 0.00000 0.00003 0.00003 -2.99351 D8 0.00629 0.00000 0.00001 0.00002 0.00004 0.00633 D9 3.08312 0.00000 0.00002 -0.00001 0.00001 3.08312 D10 -0.00793 0.00000 -0.00002 -0.00002 -0.00004 -0.00797 D11 3.13819 0.00000 0.00000 -0.00001 -0.00001 3.13818 D12 -3.07740 0.00000 -0.00002 0.00002 0.00000 -3.07741 D13 0.06871 0.00000 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0.00000 0.00000 0.00000 -3.11439 D88 0.01713 0.00000 0.00000 0.00000 0.00000 0.01713 D89 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D90 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D91 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D92 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D96 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D101 -3.10733 0.00000 0.00000 0.00000 0.00000 -3.10734 D102 0.02525 0.00000 0.00000 -0.00001 0.00000 0.02525 D103 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D104 3.13349 0.00000 0.00000 0.00000 0.00000 3.13348 D105 -0.02531 0.00000 0.00000 -0.00001 -0.00001 -0.02531 D106 3.10552 0.00000 0.00000 0.00000 0.00000 3.10552 D107 -3.13268 0.00000 0.00000 -0.00001 -0.00001 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14041 0.00000 0.00000 0.00001 0.00000 3.14041 D110 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D111 0.00790 0.00000 0.00000 0.00001 0.00000 0.00790 D112 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13185 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D116 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D117 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13223 0.00000 0.00000 0.00001 0.00001 3.13224 D122 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.501432D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989551 7.925597 6.668853 2 9 0 -2.026915 10.803012 2.837077 3 9 0 2.392316 9.501308 -0.017317 4 8 0 1.075140 8.397528 4.448403 5 7 0 1.119751 11.156851 5.091442 6 7 0 2.130829 10.894123 5.949616 7 7 0 2.731790 12.510015 4.484681 8 7 0 -0.506575 7.357909 6.483926 9 7 0 3.781650 4.284453 11.991221 10 6 0 3.068902 11.730084 5.545905 11 6 0 1.499542 12.115167 4.226313 12 6 0 -0.106795 10.393273 5.137318 13 6 0 -0.065815 9.168185 4.182674 14 6 0 -1.361611 8.311107 4.364724 15 6 0 -1.361161 7.093708 3.429072 16 6 0 -1.492935 7.854336 5.794014 17 6 0 -2.206206 7.239607 8.036402 18 6 0 -0.887365 7.011412 7.763724 19 6 0 2.994288 4.749113 11.278160 20 6 0 0.112470 6.436281 8.682722 21 6 0 -0.105102 6.411661 10.065226 22 6 0 0.834175 5.856859 10.919496 23 6 0 2.017043 5.323055 10.396267 24 6 0 2.250126 5.351759 9.017451 25 6 0 1.301856 5.905367 8.171384 26 6 0 0.051384 9.656435 2.741419 27 6 0 1.177149 9.340429 1.983302 28 6 0 1.296372 9.820617 0.689098 29 6 0 0.328558 10.618019 0.100610 30 6 0 -0.800142 10.940111 0.845886 31 6 0 -0.917291 10.458277 2.138134 32 1 0 4.029260 11.783806 6.038273 33 1 0 0.854160 12.487499 3.443669 34 1 0 0.936705 7.976389 5.314085 35 1 0 -2.220451 8.943190 4.127202 36 1 0 -2.754146 7.026673 8.942013 37 1 0 -1.006516 6.845253 10.484590 38 1 0 0.661193 5.843046 11.989470 39 1 0 3.168663 4.939858 8.615336 40 1 0 1.476731 5.924957 7.102184 41 1 0 1.956967 8.727276 2.414411 42 1 0 0.457935 10.976802 -0.913191 43 1 0 -1.589106 11.560249 0.437378 44 1 0 -0.944046 11.045890 4.886455 45 1 0 -0.220976 10.056609 6.168282 46 1 0 -0.475037 6.482278 3.610785 47 1 0 -2.251614 6.483269 3.596920 48 1 0 -1.354967 7.414305 2.384894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887606 0.000000 3 F 8.726524 5.419557 0.000000 4 O 4.655623 4.243285 4.784970 0.000000 5 N 5.460365 3.887013 5.519028 2.833611 0.000000 6 N 5.962192 5.194519 6.132912 3.098565 1.351949 7 N 7.649917 5.317305 5.425454 4.433774 2.190407 8 N 2.553749 5.242106 7.433969 2.779566 4.360723 9 N 9.350652 12.650273 13.166276 9.007591 10.095668 10 C 7.241545 5.845045 6.031140 4.035533 2.081904 11 C 6.608362 4.010938 5.063369 3.748370 1.345756 12 C 4.092103 3.024211 5.797535 2.419622 1.445534 13 C 4.034023 2.886036 4.877838 1.402249 2.487211 14 C 2.847422 2.997653 5.891590 2.439719 3.844936 15 C 3.720198 3.814790 5.635843 2.945258 5.042571 16 C 1.735015 4.209906 7.181871 2.949702 4.269232 17 C 1.718838 6.305790 9.545894 4.998175 5.922801 18 C 2.540406 6.320337 8.803437 4.094399 5.324872 19 C 8.194028 11.537507 12.269211 7.977447 9.102113 20 C 3.987012 7.603741 9.501725 4.764733 6.016285 21 C 4.706102 8.673146 10.837006 6.073331 6.982522 22 C 6.080174 9.898270 11.632871 6.956156 7.882745 23 C 6.762605 10.174718 11.226815 6.761410 7.935961 24 C 6.292437 9.284733 9.943139 5.615470 7.098618 25 C 4.975450 7.970099 9.009702 4.485851 6.090754 26 C 5.260021 2.375524 3.621416 2.355147 2.985844 27 C 6.427870 3.624101 2.346272 2.641247 3.600447 28 C 7.597217 4.077149 1.342413 4.025729 4.604058 29 C 7.835866 3.615345 2.349478 4.938751 5.081804 30 C 6.912868 2.342778 3.606530 4.791611 4.664517 31 C 5.588930 1.355960 4.063897 3.681549 3.655075 32 H 8.034121 6.920033 6.675294 4.766696 3.123268 33 H 6.781362 3.392056 4.823037 4.217367 2.134554 34 H 4.153729 4.786274 5.733065 0.972589 3.193495 35 H 2.843765 2.271743 6.226247 3.355866 4.121529 36 H 2.455755 7.215251 10.624475 6.060957 6.847798 37 H 4.433895 8.671190 11.353270 6.571028 7.224744 38 H 6.780406 10.751441 12.670541 7.972730 8.719494 39 H 7.115268 9.734418 9.794501 5.805313 7.434169 40 H 4.913045 7.366281 8.019718 3.649307 5.616336 41 H 6.573507 4.512055 2.588814 2.241311 3.710830 42 H 8.870310 4.502132 2.592586 5.981662 6.043678 43 H 7.348688 2.554141 4.505298 5.761018 5.400088 44 H 4.134883 2.330568 6.128950 3.358991 2.076918 45 H 3.529418 3.862054 6.737900 2.718538 2.041486 46 H 4.213992 4.655717 5.522625 2.602467 5.156290 47 H 3.472986 4.391814 6.613422 3.931501 5.953323 48 H 4.613631 3.484153 4.916129 3.336198 5.239874 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443670 6.405325 0.000000 9 N 9.105710 11.185268 7.626618 0.000000 10 C 1.319770 1.359460 5.725368 9.873578 0.000000 11 C 2.204369 1.319505 5.634965 11.261523 2.086265 12 C 2.432620 3.600569 3.344639 9.970641 3.469734 13 C 3.305479 4.368710 2.960934 9.981345 4.271788 14 C 4.623958 5.865249 2.476023 10.041441 5.719618 15 C 5.743717 6.870439 3.183120 10.375491 6.752956 16 C 4.732461 6.421682 1.302046 8.886545 5.991105 17 C 6.043181 8.048337 2.304978 7.760666 7.361638 18 C 5.241749 7.354253 1.379472 6.863508 6.544970 19 C 8.179248 10.317551 6.484330 1.159441 9.033176 20 C 5.604998 7.834196 2.463193 5.388823 6.826746 21 C 6.483062 8.739586 3.725892 4.831285 7.667084 22 C 7.194098 9.448400 4.870835 3.508371 8.268267 23 C 7.128987 9.333280 5.080915 2.595459 8.104471 24 C 6.335901 8.486379 4.247680 3.511127 7.307876 25 C 5.523689 7.697913 2.868417 4.834035 6.628946 26 C 4.018519 4.285610 4.427291 11.328368 4.612003 27 C 4.365216 4.326671 5.198166 11.511071 4.688424 28 C 5.433395 4.868237 6.549472 12.828238 5.511488 29 C 6.126604 5.345582 7.216127 13.907715 6.196564 30 C 5.885641 5.308482 6.686244 13.766230 6.138708 31 C 4.899835 4.799136 5.354146 12.541111 5.396307 32 H 2.098437 2.150454 6.353029 9.578058 1.080555 33 H 3.232414 2.147023 6.116164 12.203312 3.146133 34 H 3.216054 4.946110 1.958087 8.142987 4.323219 35 H 5.104995 6.113487 3.317324 10.934891 6.144652 36 H 6.911916 8.945967 3.347160 7.715832 8.219702 37 H 6.841219 9.058884 4.064243 5.635083 8.053646 38 H 8.009560 10.249766 5.828336 3.488046 9.053939 39 H 6.605788 8.634839 4.888482 3.493123 7.452417 40 H 5.142847 7.196491 2.523707 5.648592 6.217436 41 H 4.150076 4.381265 4.950268 10.713703 4.478784 42 H 7.064243 6.054600 8.291201 14.911689 7.007461 43 H 6.683293 5.996071 7.442599 14.672202 6.915412 44 H 3.257022 3.977041 4.042833 10.887007 4.123923 45 H 2.506038 4.191961 2.732065 9.123892 3.743149 46 H 5.632499 6.883389 3.003775 9.653058 6.621454 47 H 6.648053 7.870457 3.484962 10.568791 7.722402 48 H 6.080062 6.861264 4.186289 11.334122 6.941798 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337207 1.553662 0.000000 14 C 4.761956 2.550858 1.564229 0.000000 15 C 5.833889 3.921564 2.559158 1.535417 0.000000 16 C 5.437581 2.966283 2.521763 1.506239 2.487744 17 C 7.212519 4.770516 4.811643 3.916972 4.686457 18 C 6.652737 4.352503 4.260345 3.669784 4.361246 19 C 10.306384 8.898494 8.901593 8.913880 9.277675 20 C 7.350734 5.317495 5.267402 4.932849 5.495874 21 C 8.318519 6.335417 6.496491 6.138602 6.788329 22 C 9.187373 7.409322 7.560399 7.335519 7.902894 23 C 9.190698 7.607519 7.598162 7.531486 7.942876 24 C 8.322383 6.784347 6.580559 6.591681 6.877918 25 C 7.359639 5.597424 5.331634 5.231855 5.567166 26 C 3.216743 2.511629 1.526217 2.538027 3.005947 27 C 3.582486 3.564380 2.532165 3.629873 3.685243 28 C 4.221152 4.699305 3.806086 4.780557 4.691052 29 C 4.542475 5.060480 4.349803 5.134314 5.133670 30 C 4.254009 4.381341 3.848780 4.428220 4.667162 31 C 3.598174 3.107448 2.563102 3.124974 3.630959 32 H 3.129292 4.455586 5.201380 6.627359 7.606680 33 H 1.080593 2.859662 3.522830 4.816662 5.831024 34 H 4.316192 2.638459 1.924972 2.509100 3.100418 35 H 4.889746 2.755107 2.167062 1.092498 2.155539 36 H 8.137840 5.728714 5.870648 4.953836 5.686600 37 H 8.556772 6.480067 6.781968 6.302982 7.068793 38 H 10.015434 8.261135 8.516522 8.265580 8.884508 39 H 8.575228 7.250170 6.927416 7.067985 7.214964 40 H 6.825676 5.131676 4.628339 4.609077 4.786581 41 H 3.869112 3.801168 2.722645 3.871676 3.835107 42 H 5.366128 6.104759 5.432610 6.186523 6.102686 43 H 4.919727 5.064436 4.697832 5.102227 5.380723 44 H 2.747774 1.090793 2.189149 2.815244 4.232929 45 H 3.311961 1.090536 2.180829 2.756927 4.193098 46 H 6.000606 4.214473 2.776440 2.167731 1.091825 47 H 6.795997 4.718177 3.511353 2.173159 1.092573 48 H 5.799754 4.243586 2.823122 2.173483 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226431 1.365931 0.000000 19 C 7.736501 6.614884 5.704077 0.000000 20 C 3.596226 2.537582 1.474789 4.229386 0.000000 21 C 4.717059 3.035829 2.503707 3.720416 1.399736 22 C 5.972932 4.412271 3.775657 2.453942 2.420691 23 C 6.317283 5.203650 4.268070 1.436019 2.793369 24 C 5.537503 4.938149 3.764323 2.455151 2.420290 25 C 4.154663 3.755651 2.486405 3.722003 1.399276 26 C 3.866629 6.242966 5.753342 10.277084 6.758122 27 C 4.884603 7.245727 6.565045 10.525044 7.379013 28 C 6.140575 8.538884 7.919007 11.863023 8.760900 29 C 6.585638 8.989743 8.556249 12.903015 9.549150 30 C 5.872473 8.208183 7.956052 12.710567 9.084787 31 C 4.525189 6.841835 6.597654 11.464514 7.750386 32 H 6.781964 7.970150 7.065842 8.832581 7.136552 33 H 5.700805 7.615735 7.189111 11.217933 8.038347 34 H 2.479593 4.222765 3.202990 7.086547 3.794603 35 H 2.119704 4.264299 4.328184 9.793875 5.699112 36 H 3.490784 1.079680 2.207593 6.609793 2.938245 37 H 4.822484 2.754704 2.728538 4.585846 2.160120 38 H 6.860701 5.079281 4.649735 2.673197 3.404057 39 H 6.179364 5.874796 4.633352 2.675337 3.403548 40 H 3.775279 4.020584 2.684581 4.596125 2.149596 41 H 4.907705 7.152059 6.296790 9.770766 6.924055 42 H 7.651294 10.057808 9.634470 13.922868 10.621546 43 H 6.514337 8.763215 8.652150 13.598590 9.855765 44 H 3.363177 5.099314 4.955693 9.798661 6.064351 45 H 2.570596 3.920014 3.501818 8.038550 4.420449 46 H 2.772211 4.812129 4.206768 8.592364 5.106057 47 H 2.698637 4.503677 4.416148 9.461936 5.608608 48 H 3.440169 5.717926 5.414129 10.252290 6.540072 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.407936 1.399248 0.000000 24 C 2.787171 2.424421 1.398673 0.000000 25 C 2.412986 2.788045 2.408461 1.386191 0.000000 26 C 8.011941 9.051546 9.013252 7.921697 6.717047 27 C 8.691337 9.597314 9.360699 8.157206 7.078669 28 C 10.074566 10.981167 10.722713 9.499568 8.444751 29 C 10.824743 11.831000 11.699922 10.532614 9.396478 30 C 10.294959 11.401230 11.432307 10.358971 9.134001 31 C 8.937199 10.067422 10.157637 9.134224 7.877418 32 H 7.884747 8.316465 8.048754 7.308354 6.822385 33 H 9.037755 9.992686 10.050880 9.161580 8.116415 34 H 5.109508 5.993625 5.834028 4.725323 3.547763 35 H 6.792899 8.061726 8.388261 7.536509 6.163638 36 H 2.942326 4.260862 5.270808 5.277667 4.278124 37 H 1.084626 2.134059 3.386266 3.871529 3.400425 38 H 2.147846 1.083955 2.155694 3.405725 3.871965 39 H 3.871166 3.405860 2.155177 1.084007 2.148085 40 H 3.393921 3.871613 3.391933 2.143582 1.083584 41 H 8.255251 9.046348 8.677693 7.421603 6.444771 42 H 11.903074 12.898366 12.739683 11.552953 10.438447 43 H 11.018425 12.176852 12.291720 11.265110 10.007508 44 H 6.999969 8.153875 8.478025 7.725994 6.500754 45 H 5.337157 6.428473 6.729868 6.029902 4.854302 46 H 6.465419 7.451338 7.320999 6.159271 4.928411 47 H 6.815543 7.970859 8.111637 7.136395 5.821240 48 H 7.845697 8.947480 8.940128 7.825702 6.543628 26 27 28 29 30 26 C 0.000000 27 C 1.393538 0.000000 28 C 2.406028 1.385554 0.000000 29 C 2.824064 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381852 1.390375 0.000000 31 C 1.394716 2.379125 2.721511 2.393566 1.384122 32 H 5.587347 5.526971 6.319530 7.092961 7.141136 33 H 3.025315 3.484400 3.859465 3.866168 3.446680 34 H 3.197650 3.607289 4.992098 5.876085 5.636053 35 H 2.755059 4.037052 4.995846 5.051330 4.095364 36 H 7.296164 8.320588 9.608507 10.028520 9.202195 37 H 8.305336 9.125031 10.493224 11.128487 10.474497 38 H 10.021988 10.612317 11.996788 12.816239 12.340787 39 H 8.152695 8.204573 9.494868 10.621123 10.588617 40 H 5.913698 6.161018 7.505755 8.506772 8.335298 41 H 2.145115 1.081631 2.146738 3.402984 3.867630 42 H 3.907023 3.403625 2.146409 1.083170 2.162974 43 H 3.409445 3.869064 3.378708 2.163018 1.083473 44 H 2.742744 3.979493 4.913102 4.970604 4.044515 45 H 3.460883 4.470092 5.690298 6.118318 5.426225 46 H 3.332896 3.680685 4.776887 5.483744 5.255724 47 H 4.013062 4.745897 5.672876 5.998135 5.434924 48 H 2.670596 3.206687 3.961775 4.279718 3.886860 31 32 33 34 35 31 C 0.000000 32 H 6.437117 0.000000 33 H 2.993360 4.160338 0.000000 34 H 4.436636 4.958302 4.884198 0.000000 35 H 2.819593 7.126021 4.741580 3.508708 0.000000 36 H 7.838540 8.779328 8.548232 5.261768 5.209632 37 H 9.095341 8.337750 9.212580 5.638235 6.803776 38 H 10.992760 9.058325 10.826667 7.013402 8.929167 39 H 9.439391 7.363525 9.437688 5.010031 8.075430 40 H 7.136114 6.478690 7.539184 2.774401 5.624003 41 H 3.366608 5.173891 4.051522 3.164313 4.520076 42 H 3.386843 7.856747 4.628329 6.928974 6.059282 43 H 2.135006 7.936374 3.983356 6.557900 4.567537 44 H 2.810565 5.158001 2.719084 3.625179 2.574301 45 H 4.109536 4.589620 3.806398 2.529267 3.066531 46 H 4.262964 7.368011 6.152835 2.669572 3.060922 47 H 4.439500 8.573521 6.761664 3.917071 2.516621 48 H 3.085161 7.837704 5.633698 3.761365 2.474306 36 37 38 39 40 36 H 0.000000 37 H 2.338091 0.000000 38 H 4.727844 2.459742 0.000000 39 H 6.288178 4.955478 4.299760 0.000000 40 H 4.743319 4.295828 4.955540 2.474406 0.000000 41 H 8.227771 8.800684 10.083628 7.366424 5.482593 42 H 11.092611 12.211623 13.887960 11.601102 9.529183 43 H 9.707700 11.113824 13.084383 11.547508 9.250703 44 H 5.989834 6.999169 8.949815 8.252427 6.082234 45 H 4.826079 5.436947 7.240066 6.607485 4.563434 46 H 5.823460 6.903870 8.479504 6.379744 4.038548 47 H 5.396095 7.008659 8.906695 7.546259 5.147732 48 H 6.715934 8.127135 9.938895 8.087306 5.699956 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520878 0.000000 44 H 4.461261 5.967095 4.524926 0.000000 45 H 4.538954 7.173210 6.080788 1.773298 0.000000 46 H 3.519370 6.444963 6.090768 4.761707 4.402406 47 H 4.913862 6.919147 6.016423 4.918347 4.848108 48 H 3.562817 5.182216 4.586556 4.428891 4.752024 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773629 1.771951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327061 0.0729530 0.0654725 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5771711975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5347201997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.000103 0.000018 -0.000009 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2264 854. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2358 1321. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 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 0.000000310 -0.000000012 0.000000221 2 9 -0.000000436 0.000001331 0.000000868 3 9 -0.000000906 0.000000926 0.000000493 4 8 -0.000000268 0.000001297 -0.000000206 5 7 0.000000991 -0.000001427 0.000001258 6 7 -0.000000579 -0.000000131 0.000001572 7 7 0.000000108 -0.000000492 0.000000969 8 7 0.000001121 -0.000000157 -0.000000447 9 7 0.000000322 -0.000002341 -0.000000881 10 6 0.000000890 -0.000000327 -0.000001055 11 6 0.000000666 0.000000806 -0.000000292 12 6 0.000001251 0.000002120 0.000000280 13 6 -0.000000171 -0.000001842 0.000001460 14 6 0.000000816 0.000002044 -0.000000028 15 6 -0.000001604 0.000000139 -0.000000791 16 6 -0.000002208 0.000000335 0.000000064 17 6 0.000000604 -0.000000003 0.000000580 18 6 -0.000000534 -0.000000611 -0.000000043 19 6 -0.000001378 -0.000001320 -0.000002047 20 6 -0.000000557 -0.000000311 -0.000001127 21 6 0.000000035 -0.000001203 0.000000502 22 6 -0.000000972 -0.000000828 -0.000000384 23 6 0.000001161 -0.000002021 -0.000000461 24 6 -0.000000469 -0.000001097 -0.000001266 25 6 0.000000443 -0.000000862 -0.000000916 26 6 0.000000706 0.000000312 -0.000000565 27 6 -0.000000914 0.000000404 0.000000821 28 6 0.000000687 0.000000910 -0.000001305 29 6 -0.000000286 0.000001085 0.000000847 30 6 -0.000000280 0.000001280 0.000000999 31 6 0.000000474 0.000000981 -0.000000668 32 1 0.000000534 -0.000001121 0.000000559 33 1 0.000000849 0.000000472 0.000001001 34 1 -0.000000758 -0.000000306 -0.000000943 35 1 0.000000423 0.000000741 0.000000338 36 1 -0.000000267 0.000000055 -0.000000129 37 1 0.000000354 -0.000000942 -0.000000207 38 1 0.000000081 -0.000001487 -0.000000607 39 1 -0.000000266 -0.000001254 -0.000001145 40 1 -0.000000247 -0.000000716 -0.000000543 41 1 -0.000000162 0.000000282 0.000000140 42 1 0.000000034 0.000001381 0.000000493 43 1 0.000000091 0.000001510 0.000001058 44 1 0.000000677 0.000000149 0.000001593 45 1 0.000000197 -0.000000516 0.000000223 46 1 0.000000009 0.000000527 -0.000000109 47 1 -0.000000054 0.000001225 -0.000000158 48 1 -0.000000517 0.000001013 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001346 RMS 0.000000334 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= -3.64D-10 DEPred=-3.50D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.11D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00286 0.00296 0.00492 0.00798 Eigenvalues --- 0.00918 0.01103 0.01329 0.01559 0.01628 Eigenvalues --- 0.01796 0.01868 0.02025 0.02098 0.02104 Eigenvalues --- 0.02155 0.02163 0.02192 0.02192 0.02202 Eigenvalues --- 0.02212 0.02217 0.02221 0.02234 0.02243 Eigenvalues --- 0.02251 0.02270 0.02275 0.02296 0.02383 Eigenvalues --- 0.02455 0.02477 0.02542 0.02969 0.03749 Eigenvalues --- 0.04444 0.04826 0.04948 0.05343 0.05481 Eigenvalues --- 0.05550 0.05625 0.05886 0.06371 0.06422 Eigenvalues --- 0.07005 0.08160 0.08253 0.09528 0.12738 Eigenvalues --- 0.15343 0.15707 0.15916 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16014 0.16046 0.16147 0.16833 0.17199 Eigenvalues --- 0.18469 0.19229 0.20437 0.22018 0.22354 Eigenvalues --- 0.22714 0.22958 0.23414 0.23453 0.23904 Eigenvalues --- 0.24172 0.24546 0.24665 0.24972 0.24996 Eigenvalues --- 0.25005 0.25154 0.25247 0.25898 0.26242 Eigenvalues --- 0.27757 0.28309 0.29027 0.29858 0.30321 Eigenvalues --- 0.31096 0.32977 0.34489 0.34543 0.34585 Eigenvalues --- 0.34678 0.34731 0.34840 0.34983 0.35398 Eigenvalues --- 0.35444 0.35505 0.35541 0.35571 0.35592 Eigenvalues --- 0.35610 0.35817 0.35914 0.36087 0.36502 Eigenvalues --- 0.37225 0.39872 0.40281 0.42020 0.42590 Eigenvalues --- 0.43149 0.43436 0.45849 0.46159 0.46671 Eigenvalues --- 0.46802 0.47061 0.47236 0.47345 0.47731 Eigenvalues --- 0.47974 0.48217 0.49257 0.50693 0.52265 Eigenvalues --- 0.52820 0.53451 0.53947 0.56166 0.59708 Eigenvalues --- 0.64441 0.67720 1.28534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.42555047D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.06891 -0.04827 -0.01790 -0.01172 0.00898 Iteration 1 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56239 0.00000 0.00000 0.00000 0.00000 2.56239 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64987 0.00000 0.00000 0.00000 0.00000 2.64987 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49400 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04203 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93599 0.00000 0.00000 0.00000 0.00000 2.93600 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58124 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 0.00000 0.00000 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64419 0.00000 0.00000 0.00000 0.00000 2.64420 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63341 0.00000 0.00000 0.00000 0.00000 2.63340 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61769 0.00000 0.00000 0.00000 0.00000 2.61768 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61561 0.00000 0.00000 0.00000 0.00000 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86589 0.00000 0.00000 0.00000 0.00000 1.86589 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A5 2.26012 0.00000 0.00000 0.00000 0.00000 2.26012 A6 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A7 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A8 1.95869 0.00000 0.00000 0.00000 0.00000 1.95869 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 A11 2.15025 0.00000 0.00000 0.00000 0.00000 2.15025 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A17 1.85659 0.00000 0.00000 0.00000 0.00000 1.85659 A18 1.92911 0.00000 0.00000 0.00000 0.00000 1.92912 A19 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A20 1.89838 0.00000 0.00000 0.00000 0.00000 1.89838 A21 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.287038D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989557 7.925626 6.668871 2 9 0 -2.026914 10.803028 2.837050 3 9 0 2.392324 9.501254 -0.017300 4 8 0 1.075126 8.397546 4.448419 5 7 0 1.119738 11.156862 5.091457 6 7 0 2.130798 10.894149 5.949657 7 7 0 2.731802 12.509994 4.484688 8 7 0 -0.506589 7.357915 6.483923 9 7 0 3.781675 4.284446 11.991182 10 6 0 3.068890 11.730084 5.545934 11 6 0 1.499554 12.115152 4.226310 12 6 0 -0.106810 10.393289 5.137324 13 6 0 -0.065829 9.168199 4.182682 14 6 0 -1.361624 8.311122 4.364729 15 6 0 -1.361165 7.093717 3.429082 16 6 0 -1.492951 7.854352 5.794020 17 6 0 -2.206204 7.239634 8.036415 18 6 0 -0.887369 7.011422 7.763725 19 6 0 2.994306 4.749106 11.278129 20 6 0 0.112472 6.436285 8.682714 21 6 0 -0.105108 6.411625 10.065217 22 6 0 0.834173 5.856820 10.919479 23 6 0 2.017056 5.323051 10.396245 24 6 0 2.250147 5.351796 9.017431 25 6 0 1.301872 5.905407 8.171371 26 6 0 0.051379 9.656436 2.741421 27 6 0 1.177145 9.340409 1.983315 28 6 0 1.296379 9.820581 0.689105 29 6 0 0.328575 10.617985 0.100603 30 6 0 -0.800126 10.940095 0.845868 31 6 0 -0.917287 10.458277 2.138121 32 1 0 4.029240 11.783807 6.038316 33 1 0 0.854190 12.487476 3.443646 34 1 0 0.936671 7.976381 5.314086 35 1 0 -2.220463 8.943202 4.127201 36 1 0 -2.754140 7.026712 8.942031 37 1 0 -1.006533 6.845187 10.484589 38 1 0 0.661184 5.842976 11.989451 39 1 0 3.168696 4.939923 8.615311 40 1 0 1.476756 5.925025 7.102173 41 1 0 1.956955 8.727257 2.414438 42 1 0 0.457963 10.976755 -0.913202 43 1 0 -1.589083 11.560236 0.437350 44 1 0 -0.944059 11.045908 4.886463 45 1 0 -0.220997 10.056621 6.168287 46 1 0 -0.475029 6.482302 3.610792 47 1 0 -2.251606 6.483265 3.596942 48 1 0 -1.354984 7.414307 2.384901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887635 0.000000 3 F 8.726519 5.419557 0.000000 4 O 4.655617 4.243290 4.784958 0.000000 5 N 5.460351 3.887026 5.519051 2.833605 0.000000 6 N 5.962167 5.194535 6.132955 3.098578 1.351949 7 N 7.649904 5.317313 5.425464 4.433748 2.190407 8 N 2.553749 5.242125 7.433942 2.779556 4.360722 9 N 9.350656 12.650286 13.166208 9.007567 10.095653 10 C 7.241523 5.845058 6.031169 4.035522 2.081904 11 C 6.608355 4.010946 5.063371 3.748342 1.345756 12 C 4.092093 3.024226 5.797546 2.419618 1.445534 13 C 4.034019 2.886043 4.877836 1.402249 2.487212 14 C 2.847428 2.997668 5.891580 2.439718 3.844936 15 C 3.720211 3.814801 5.635819 2.945256 5.042571 16 C 1.735014 4.209926 7.181858 2.949699 4.269229 17 C 1.718838 6.305816 9.545874 4.998160 5.922782 18 C 2.540407 6.320361 8.803408 4.094384 5.324863 19 C 8.194031 11.537523 12.269149 7.977424 9.102101 20 C 3.987014 7.603762 9.501684 4.764714 6.016274 21 C 4.706103 8.673186 10.836980 6.073323 6.982536 22 C 6.080176 9.898305 11.632835 6.956145 7.882755 23 C 6.762610 10.174737 11.226759 6.761389 7.935949 24 C 6.292442 9.284734 9.943067 5.615437 7.098583 25 C 4.975456 7.970100 9.009636 4.485816 6.090716 26 C 5.260024 2.375526 3.621415 2.355144 2.985857 27 C 6.427865 3.624102 2.346272 2.641237 3.600464 28 C 7.597217 4.077150 1.342413 4.025720 4.604080 29 C 7.835876 3.615345 2.349478 4.938744 5.081826 30 C 6.912886 2.342777 3.606530 4.791607 4.664536 31 C 5.588947 1.355960 4.063897 3.681549 3.655091 32 H 8.034094 6.920046 6.675331 4.766689 3.123268 33 H 6.781367 3.392062 4.823021 4.217334 2.134556 34 H 4.153707 4.786280 5.733048 0.972589 3.193515 35 H 2.843774 2.271762 6.226244 3.355865 4.121532 36 H 2.455753 7.215276 10.624456 6.060942 6.847773 37 H 4.433896 8.671247 11.353263 6.571032 7.224779 38 H 6.780407 10.751485 12.670514 7.972725 8.719517 39 H 7.115274 9.734406 9.794410 5.805271 7.434117 40 H 4.913055 7.366267 8.019637 3.649257 5.616276 41 H 6.573492 4.512056 2.588816 2.241297 3.710842 42 H 8.870322 4.502132 2.592585 5.981654 6.043701 43 H 7.348712 2.554138 4.505299 5.761015 5.400106 44 H 4.134877 2.330592 6.128972 3.358990 2.076919 45 H 3.529398 3.862072 6.737905 2.718531 2.041485 46 H 4.214010 4.655717 5.522575 2.602452 5.156274 47 H 3.473000 4.391842 6.613402 3.931493 5.953323 48 H 4.613640 3.484159 4.916120 3.336211 5.239887 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443670 6.405313 0.000000 9 N 9.105690 11.185228 7.626619 0.000000 10 C 1.319771 1.359460 5.725358 9.873541 0.000000 11 C 2.204369 1.319505 5.634956 11.261495 2.086264 12 C 2.432619 3.600568 3.344645 9.970639 3.469733 13 C 3.305492 4.368700 2.960930 9.981333 4.271787 14 C 4.623964 5.865241 2.476019 10.041435 5.719615 15 C 5.743726 6.870425 3.183104 10.375470 6.752951 16 C 4.732457 6.421674 1.302047 8.886547 5.991096 17 C 6.043147 8.048314 2.304977 7.760671 7.361607 18 C 5.241731 7.354235 1.379473 6.863509 6.544948 19 C 8.179230 10.317516 6.484332 1.159441 9.033143 20 C 5.604979 7.834172 2.463193 5.388824 6.826720 21 C 6.483065 8.739592 3.725899 4.831285 7.667085 22 C 7.194098 9.448399 4.870840 3.508372 8.268263 23 C 7.128969 9.333248 5.080917 2.595458 8.104439 24 C 6.335863 8.486315 4.247678 3.511127 7.307817 25 C 5.523648 7.697851 2.868413 4.834034 6.628887 26 C 4.018544 4.285609 4.427284 11.328347 4.612014 27 C 4.365252 4.326672 5.198145 11.511027 4.688442 28 C 5.433434 4.868247 6.549452 12.828189 5.511513 29 C 6.126639 5.345596 7.216116 13.907677 6.196589 30 C 5.885668 5.308494 6.686242 13.766212 6.138728 31 C 4.899859 4.799142 5.354149 12.541102 5.396321 32 H 2.098436 2.150455 6.353017 9.578012 1.080555 33 H 3.232415 2.147021 6.116158 12.203288 3.146132 34 H 3.216094 4.946114 1.958065 8.142975 4.323239 35 H 5.104999 6.113488 3.317324 10.934892 6.144653 36 H 6.911873 8.945940 3.347160 7.715842 8.219663 37 H 6.841239 9.058918 4.064254 5.635082 8.053670 38 H 8.009571 10.249783 5.828343 3.488048 9.053949 39 H 6.605736 8.634749 4.888478 3.493122 7.452336 40 H 5.142787 7.196401 2.523700 5.648589 6.217353 41 H 4.150111 4.381259 4.950238 10.713645 4.478798 42 H 7.064279 6.054616 8.291189 14.911646 7.007487 43 H 6.683316 5.996085 7.442603 14.672191 6.915431 44 H 3.257017 3.977049 4.042840 10.887009 4.123924 45 H 2.506031 4.191964 2.732070 9.123897 3.743147 46 H 5.632496 6.883351 3.003760 9.653032 6.621430 47 H 6.648055 7.870446 3.484933 10.568754 7.722393 48 H 6.080088 6.861265 4.186279 11.334104 6.941809 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337193 1.553662 0.000000 14 C 4.761948 2.550859 1.564228 0.000000 15 C 5.833875 3.921565 2.559157 1.535418 0.000000 16 C 5.437575 2.966284 2.521762 1.506239 2.487743 17 C 7.212505 4.770506 4.811635 3.916974 4.686460 18 C 6.652727 4.352503 4.260339 3.669783 4.361237 19 C 10.306361 8.898494 8.901583 8.913876 9.277654 20 C 7.350719 5.317495 5.267393 4.932845 5.495860 21 C 8.318534 6.335439 6.496496 6.138606 6.788315 22 C 9.187380 7.409340 7.560401 7.335521 7.902877 23 C 9.190677 7.607520 7.598153 7.531482 7.942858 24 C 8.322332 6.784329 6.580537 6.591671 6.877900 25 C 7.359588 5.597403 5.331610 5.231845 5.567150 26 C 3.216736 2.511638 1.526219 2.538026 3.005941 27 C 3.582481 3.564389 2.532164 3.629864 3.685225 28 C 4.221155 4.699317 3.806086 4.780550 4.691034 29 C 4.542484 5.060495 4.349805 5.134312 5.133659 30 C 4.254018 4.381356 3.848783 4.428224 4.667160 31 C 3.598178 3.107461 2.563106 3.124980 3.630960 32 H 3.129292 4.455585 5.201382 6.627357 7.606676 33 H 1.080593 2.859665 3.522812 4.816655 5.831007 34 H 4.316193 2.638473 1.924970 2.509081 3.100385 35 H 4.889746 2.755110 2.167061 1.092497 2.155541 36 H 8.137823 5.728699 5.870638 4.953837 5.686605 37 H 8.556814 6.480106 6.781986 6.302994 7.068784 38 H 10.015459 8.261163 8.516531 8.265584 8.884491 39 H 8.575154 7.250140 6.927385 7.067971 7.214945 40 H 6.825597 5.131637 4.628301 4.609062 4.786568 41 H 3.869100 3.801171 2.722641 3.871663 3.835085 42 H 5.366138 6.104774 5.432611 6.186522 6.102675 43 H 4.919738 5.064450 4.697835 5.102233 5.380724 44 H 2.747786 1.090793 2.189152 2.815249 4.232937 45 H 3.311966 1.090536 2.180825 2.756922 4.193093 46 H 6.000570 4.214463 2.776426 2.167730 1.091826 47 H 6.795989 4.718179 3.511351 2.173160 1.092572 48 H 5.799752 4.243596 2.823132 2.173485 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736503 6.614888 5.704078 0.000000 20 C 3.596227 2.537584 1.474790 4.229387 0.000000 21 C 4.717064 3.035826 2.503708 3.720416 1.399737 22 C 5.972936 4.412270 3.775658 2.453942 2.420692 23 C 6.317286 5.203654 4.268072 1.436018 2.793371 24 C 5.537503 4.938156 3.764325 2.455151 2.420291 25 C 4.154663 3.755659 2.486407 3.722003 1.399277 26 C 3.866629 6.242962 5.753336 10.277065 6.758111 27 C 4.884593 7.245711 6.565024 10.525003 7.378984 28 C 6.140568 8.538872 7.918988 11.862977 8.760872 29 C 6.585638 8.989743 8.556241 12.902982 9.549133 30 C 5.872480 8.208193 7.956056 12.710552 9.084784 31 C 4.525198 6.841846 6.597661 11.464508 7.750389 32 H 6.781954 7.970111 7.065815 8.832539 7.136519 33 H 5.700804 7.615733 7.189108 11.217913 8.038338 34 H 2.479575 4.222741 3.202967 7.086535 3.794582 35 H 2.119706 4.264306 4.328189 9.793877 5.699115 36 H 3.490782 1.079680 2.207594 6.609801 2.938250 37 H 4.822495 2.754697 2.728541 4.585844 2.160121 38 H 6.860707 5.079278 4.649736 2.673198 3.404058 39 H 6.179363 5.874805 4.633353 2.675336 3.403549 40 H 3.775278 4.020597 2.684585 4.596124 2.149597 41 H 4.907687 7.152031 6.296756 9.770711 6.924013 42 H 7.651294 10.057808 9.634461 13.922830 10.621527 43 H 6.514348 8.763232 8.652160 13.598582 9.855769 44 H 3.363180 5.099307 4.955697 9.798664 6.064355 45 H 2.570591 3.919996 3.501816 8.038555 4.420450 46 H 2.772213 4.812137 4.206762 8.592340 5.106042 47 H 2.698627 4.503674 4.416127 9.461899 5.608578 48 H 3.440169 5.717928 5.414123 10.252274 6.540061 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399248 0.000000 24 C 2.787171 2.424421 1.398673 0.000000 25 C 2.412986 2.788046 2.408462 1.386191 0.000000 26 C 8.011945 9.051545 9.013236 7.921666 6.717016 27 C 8.691323 9.597293 9.360662 8.157153 7.078618 28 C 10.074553 10.981146 10.722672 9.499511 8.444698 29 C 10.824744 11.830993 11.699894 10.532568 9.396436 30 C 10.294974 11.401239 11.432296 10.358942 9.133974 31 C 8.937219 10.067436 10.157634 9.134204 7.877399 32 H 7.884739 8.316452 8.048713 7.308287 6.822320 33 H 9.037777 9.992700 10.050864 9.161533 8.116368 34 H 5.109502 5.993619 5.834015 4.725297 3.547730 35 H 6.792911 8.061736 8.388264 7.536504 6.163632 36 H 2.942320 4.260862 5.270817 5.277681 4.278140 37 H 1.084626 2.134056 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155694 3.405726 3.871965 39 H 3.871166 3.405860 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391933 2.143581 1.083584 41 H 8.255221 9.046312 8.677642 7.421537 6.444707 42 H 11.903073 12.898356 12.739652 11.552902 10.438402 43 H 11.018448 12.176869 12.291717 11.265087 10.007487 44 H 6.999994 8.153896 8.478030 7.725979 6.500737 45 H 5.337180 6.428494 6.729873 6.029888 4.854283 46 H 6.465403 7.451318 7.320978 6.159251 4.928394 47 H 6.815510 7.970823 8.111603 7.136365 5.821214 48 H 7.845687 8.947468 8.940113 7.825686 6.543615 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406028 1.385554 0.000000 29 C 2.824064 2.428348 1.385219 0.000000 30 C 2.442533 2.786105 2.381852 1.390375 0.000000 31 C 1.394717 2.379126 2.721511 2.393566 1.384121 32 H 5.587361 5.526995 6.319560 7.092990 7.141159 33 H 3.025296 3.484379 3.859450 3.866162 3.446680 34 H 3.197644 3.607275 4.992084 5.876075 5.636048 35 H 2.755060 4.037049 4.995846 5.051335 4.095374 36 H 7.296159 8.320572 9.608496 10.028520 9.202206 37 H 8.305356 9.125033 10.493230 11.128508 10.474532 38 H 10.021995 10.612305 11.996776 12.816242 12.340806 39 H 8.152651 8.204506 9.494794 10.621060 10.588571 40 H 5.913652 6.160951 7.505686 8.506713 8.335254 41 H 2.145114 1.081632 2.146740 3.402985 3.867630 42 H 3.907023 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378709 2.163019 1.083473 44 H 2.742760 3.979510 4.913125 4.970631 4.044542 45 H 3.460888 4.470095 5.690305 6.118329 5.426238 46 H 3.332871 3.680643 4.776844 5.483710 5.255702 47 H 4.013062 4.745882 5.672864 5.998136 5.434937 48 H 2.670600 3.206684 3.961768 4.279713 3.886859 31 32 33 34 35 31 C 0.000000 32 H 6.437133 0.000000 33 H 2.993355 4.160337 0.000000 34 H 4.436634 4.958325 4.884191 0.000000 35 H 2.819603 7.126022 4.741584 3.508694 0.000000 36 H 7.838550 8.779280 8.548229 5.261743 5.209638 37 H 9.095379 8.337764 9.212632 5.638239 6.803798 38 H 10.992783 9.058327 10.826699 7.013402 8.929181 39 H 9.439358 7.363436 9.437616 5.010000 8.075420 40 H 7.136079 6.478603 7.539109 2.774348 5.623991 41 H 3.366608 5.173912 4.051495 3.164293 4.520068 42 H 3.386842 7.856778 4.628326 6.928962 6.059288 43 H 2.135004 7.936395 3.983362 6.557896 4.567549 44 H 2.810589 5.158000 2.719106 3.625190 2.574308 45 H 4.109548 4.589616 3.806408 2.529279 3.066529 46 H 4.262948 7.367989 6.152794 2.669527 3.060923 47 H 4.439515 8.573511 6.761658 3.917026 2.516632 48 H 3.085164 7.837720 5.633688 3.761347 2.474305 36 37 38 39 40 36 H 0.000000 37 H 2.338070 0.000000 38 H 4.727837 2.459739 0.000000 39 H 6.288197 4.955478 4.299761 0.000000 40 H 4.743340 4.295830 4.955540 2.474403 0.000000 41 H 8.227742 8.800669 10.083599 7.366345 5.482513 42 H 11.092613 12.211643 13.887960 11.601033 9.529121 43 H 9.707718 11.113868 13.084411 11.547469 9.250666 44 H 5.989822 6.999213 8.949846 8.252400 6.082200 45 H 4.826057 5.436988 7.240097 6.607461 4.563397 46 H 5.823473 6.903859 8.479484 6.379723 4.038535 47 H 5.396096 7.008629 8.906657 7.546231 5.147714 48 H 6.715937 8.127130 9.938883 8.087290 5.699944 41 42 43 44 45 41 H 0.000000 42 H 4.287238 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461271 5.967123 4.524952 0.000000 45 H 4.538950 7.173222 6.080802 1.773296 0.000000 46 H 3.519322 6.444928 6.090752 4.761704 4.402393 47 H 4.913838 6.919149 6.016443 4.918360 4.848099 48 H 3.562815 5.182210 4.586555 4.428905 4.752027 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773629 1.771951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327049 0.0729532 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5778418413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5353907966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.000045 0.000000 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3032 2496. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3106 1623. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 0.000000302 0.000000266 2 9 0.000000125 0.000000961 0.000001291 3 9 -0.000000892 0.000000965 0.000000448 4 8 -0.000000305 0.000000798 -0.000000122 5 7 0.000001066 -0.000000950 0.000001252 6 7 -0.000000020 -0.000001060 -0.000000191 7 7 0.000000548 -0.000001016 0.000000155 8 7 0.000000536 -0.000000515 0.000000096 9 7 0.000000045 -0.000002397 -0.000001009 10 6 0.000000258 0.000000460 0.000000875 11 6 0.000000799 0.000000978 0.000000152 12 6 0.000000432 0.000001415 0.000000453 13 6 0.000000974 -0.000001045 0.000000275 14 6 0.000000007 0.000001094 0.000000006 15 6 -0.000000579 0.000000351 -0.000000588 16 6 -0.000001197 0.000000319 -0.000000082 17 6 0.000000342 -0.000000478 0.000000441 18 6 -0.000000391 0.000000064 -0.000000245 19 6 -0.000000695 -0.000001286 -0.000001658 20 6 -0.000000194 -0.000000599 -0.000000733 21 6 0.000000136 -0.000000978 -0.000000045 22 6 -0.000000419 -0.000001104 -0.000000518 23 6 0.000000343 -0.000001774 -0.000000836 24 6 -0.000000146 -0.000001221 -0.000000927 25 6 -0.000000389 -0.000000701 -0.000000624 26 6 -0.000000259 0.000001043 -0.000000057 27 6 -0.000000610 0.000000770 0.000000424 28 6 0.000000754 0.000000677 -0.000000977 29 6 -0.000000341 0.000001223 0.000000935 30 6 -0.000000124 0.000001270 0.000000615 31 6 0.000000472 0.000000683 0.000000227 32 1 0.000000611 -0.000001020 0.000000468 33 1 0.000000529 0.000000202 0.000000917 34 1 -0.000000380 -0.000000275 0.000000005 35 1 0.000000121 0.000000920 0.000000230 36 1 -0.000000177 -0.000000089 -0.000000040 37 1 0.000000163 -0.000000867 -0.000000293 38 1 0.000000095 -0.000001512 -0.000000704 39 1 -0.000000449 -0.000001243 -0.000001112 40 1 -0.000000313 -0.000000633 -0.000000736 41 1 -0.000000250 0.000000359 -0.000000202 42 1 -0.000000047 0.000001401 0.000000401 43 1 0.000000157 0.000001470 0.000000891 44 1 0.000000357 0.000000375 0.000000972 45 1 0.000000417 -0.000000265 0.000000249 46 1 -0.000000591 0.000000671 -0.000000259 47 1 -0.000000528 0.000001060 -0.000000101 48 1 -0.000000569 0.000001198 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001037 RMS 0.000000226 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= -9.91D-11 DEPred=-1.29D-10 R= 7.70D-01 Trust test= 7.70D-01 RLast= 1.64D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00198 0.00275 0.00297 0.00422 0.00766 Eigenvalues --- 0.00914 0.01112 0.01322 0.01570 0.01627 Eigenvalues --- 0.01796 0.01858 0.01975 0.02096 0.02104 Eigenvalues --- 0.02155 0.02163 0.02191 0.02193 0.02202 Eigenvalues --- 0.02215 0.02218 0.02221 0.02234 0.02243 Eigenvalues --- 0.02252 0.02270 0.02274 0.02300 0.02406 Eigenvalues --- 0.02470 0.02489 0.02728 0.02971 0.03962 Eigenvalues --- 0.04455 0.04837 0.05076 0.05427 0.05554 Eigenvalues --- 0.05624 0.05634 0.05887 0.06402 0.06569 Eigenvalues --- 0.07271 0.08164 0.08322 0.09509 0.12650 Eigenvalues --- 0.15258 0.15691 0.15906 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16011 Eigenvalues --- 0.16024 0.16089 0.16253 0.16841 0.17224 Eigenvalues --- 0.18725 0.19212 0.20271 0.22013 0.22329 Eigenvalues --- 0.22793 0.22962 0.23438 0.23477 0.23787 Eigenvalues --- 0.24182 0.24661 0.24837 0.24971 0.24996 Eigenvalues --- 0.25035 0.25208 0.25432 0.25902 0.26501 Eigenvalues --- 0.27936 0.28858 0.29451 0.30060 0.30332 Eigenvalues --- 0.31112 0.33003 0.34419 0.34552 0.34591 Eigenvalues --- 0.34641 0.34740 0.34844 0.35065 0.35399 Eigenvalues --- 0.35484 0.35505 0.35551 0.35577 0.35606 Eigenvalues --- 0.35662 0.35876 0.35928 0.36106 0.36535 Eigenvalues --- 0.37755 0.39547 0.40255 0.42081 0.42590 Eigenvalues --- 0.43137 0.43897 0.45785 0.45886 0.46730 Eigenvalues --- 0.46796 0.47059 0.47255 0.47566 0.47779 Eigenvalues --- 0.48002 0.48323 0.49150 0.51138 0.52407 Eigenvalues --- 0.52848 0.53582 0.54024 0.56402 0.59626 Eigenvalues --- 0.64589 0.67821 1.28626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.79060413D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.95800 0.19064 -0.12912 -0.03887 0.01935 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56239 0.00000 0.00000 0.00000 0.00000 2.56239 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64987 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58124 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.219212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989547 7.925655 6.668883 2 9 0 -2.026906 10.803024 2.837060 3 9 0 2.392319 9.501243 -0.017308 4 8 0 1.075138 8.397554 4.448431 5 7 0 1.119735 11.156878 5.091449 6 7 0 2.130792 10.894191 5.949659 7 7 0 2.731791 12.510007 4.484656 8 7 0 -0.506588 7.357909 6.483925 9 7 0 3.781660 4.284407 11.991177 10 6 0 3.068876 11.730130 5.545927 11 6 0 1.499548 12.115151 4.226280 12 6 0 -0.106806 10.393296 5.137324 13 6 0 -0.065819 9.168202 4.182687 14 6 0 -1.361614 8.311125 4.364733 15 6 0 -1.361155 7.093719 3.429088 16 6 0 -1.492947 7.854357 5.794025 17 6 0 -2.206199 7.239656 8.036426 18 6 0 -0.887368 7.011426 7.763731 19 6 0 2.994295 4.749076 11.278125 20 6 0 0.112470 6.436280 8.682717 21 6 0 -0.105115 6.411607 10.065220 22 6 0 0.834164 5.856795 10.919479 23 6 0 2.017049 5.323030 10.396244 24 6 0 2.250144 5.351788 9.017431 25 6 0 1.301872 5.905406 8.171373 26 6 0 0.051387 9.656434 2.741424 27 6 0 1.177149 9.340405 1.983314 28 6 0 1.296378 9.820572 0.689101 29 6 0 0.328571 10.617974 0.100601 30 6 0 -0.800128 10.940086 0.845870 31 6 0 -0.917282 10.458272 2.138125 32 1 0 4.029222 11.783873 6.038316 33 1 0 0.854186 12.487452 3.443604 34 1 0 0.936671 7.976378 5.314091 35 1 0 -2.220451 8.943208 4.127201 36 1 0 -2.754136 7.026747 8.942044 37 1 0 -1.006540 6.845164 10.484593 38 1 0 0.661171 5.842940 11.989451 39 1 0 3.168693 4.939918 8.615309 40 1 0 1.476759 5.925033 7.102176 41 1 0 1.956961 8.727254 2.414436 42 1 0 0.457955 10.976742 -0.913205 43 1 0 -1.589087 11.560226 0.437355 44 1 0 -0.944063 11.045907 4.886469 45 1 0 -0.220984 10.056628 6.168288 46 1 0 -0.475014 6.482310 3.610796 47 1 0 -2.251592 6.483264 3.596953 48 1 0 -1.354979 7.414307 2.384907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887617 0.000000 3 F 8.726517 5.419557 0.000000 4 O 4.655616 4.243286 4.784968 0.000000 5 N 5.460339 3.887008 5.519057 2.833607 0.000000 6 N 5.962161 5.194520 6.132976 3.098594 1.351949 7 N 7.649892 5.317289 5.425456 4.433743 2.190407 8 N 2.553748 5.242119 7.433947 2.779561 4.360743 9 N 9.350655 12.650283 13.166220 9.007567 10.095689 10 C 7.241516 5.845039 6.031189 4.035536 2.081902 11 C 6.608340 4.010921 5.063358 3.748333 1.345757 12 C 4.092080 3.024215 5.797552 2.419617 1.445533 13 C 4.034015 2.886039 4.877839 1.402248 2.487211 14 C 2.847430 2.997659 5.891577 2.439721 3.844934 15 C 3.720222 3.814795 5.635812 2.945262 5.042570 16 C 1.735014 4.209916 7.181860 2.949703 4.269235 17 C 1.718838 6.305803 9.545877 4.998160 5.922783 18 C 2.540407 6.320352 8.803414 4.094386 5.324878 19 C 8.194031 11.537519 12.269159 7.977423 9.102135 20 C 3.987013 7.603755 9.501691 4.764714 6.016297 21 C 4.706102 8.673184 10.836991 6.073327 6.982568 22 C 6.080175 9.898303 11.632848 6.956148 7.882790 23 C 6.762609 10.174732 11.226769 6.761388 7.935982 24 C 6.292443 9.284725 9.943072 5.615433 7.098608 25 C 4.975456 7.970089 9.009640 4.485812 6.090736 26 C 5.260020 2.375525 3.621415 2.355147 2.985853 27 C 6.427864 3.624101 2.346272 2.641245 3.600468 28 C 7.597213 4.077150 1.342413 4.025728 4.604083 29 C 7.835867 3.615345 2.349478 4.938750 5.081822 30 C 6.912874 2.342778 3.606531 4.791611 4.664527 31 C 5.588936 1.355961 4.063896 3.681550 3.655080 32 H 8.034089 6.920028 6.675359 4.766707 3.123266 33 H 6.781349 3.392033 4.822987 4.217316 2.134557 34 H 4.153701 4.786272 5.733056 0.972589 3.193535 35 H 2.843778 2.271748 6.226235 3.355865 4.121523 36 H 2.455752 7.215259 10.624458 6.060941 6.847769 37 H 4.433895 8.671250 11.353278 6.571039 7.224813 38 H 6.780405 10.751486 12.670529 7.972729 8.719555 39 H 7.115274 9.734394 9.794413 5.805265 7.434138 40 H 4.913056 7.366253 8.019636 3.649249 5.616288 41 H 6.573495 4.512054 2.588816 2.241306 3.710851 42 H 8.870314 4.502133 2.592584 5.981661 6.043697 43 H 7.348696 2.554139 4.505299 5.761017 5.400092 44 H 4.134849 2.330583 6.128984 3.358991 2.076919 45 H 3.529389 3.862065 6.737908 2.718523 2.041484 46 H 4.214026 4.655707 5.522562 2.602454 5.156273 47 H 3.473014 4.391839 6.613394 3.931495 5.953321 48 H 4.613647 3.484154 4.916114 3.336222 5.239887 6 7 8 9 10 6 N 0.000000 7 N 2.262366 0.000000 8 N 4.443704 6.405333 0.000000 9 N 9.105742 11.185284 7.626619 0.000000 10 C 1.319771 1.359460 5.725391 9.873606 0.000000 11 C 2.204370 1.319505 5.634971 11.261537 2.086264 12 C 2.432618 3.600566 3.344657 9.970656 3.469731 13 C 3.305500 4.368692 2.960935 9.981335 4.271792 14 C 4.623972 5.865233 2.476018 10.041433 5.719620 15 C 5.743741 6.870415 3.183098 10.375459 6.752961 16 C 4.732473 6.421678 1.302047 8.886547 5.991110 17 C 6.043154 8.048318 2.304977 7.760670 7.361613 18 C 5.241756 7.354253 1.379473 6.863509 6.544974 19 C 8.179280 10.317567 6.484331 1.159441 9.033204 20 C 5.605015 7.834202 2.463193 5.388824 6.826759 21 C 6.483107 8.739635 3.725901 4.831284 7.667132 22 C 7.194145 9.448449 4.870842 3.508371 8.268317 23 C 7.129017 9.333294 5.080917 2.595458 8.104495 24 C 6.335906 8.486350 4.247675 3.511127 7.307867 25 C 5.523685 7.697877 2.868410 4.834034 6.628928 26 C 4.018550 4.285593 4.427287 11.328351 4.612016 27 C 4.365270 4.326662 5.198150 11.511034 4.688457 28 C 5.433449 4.868234 6.549457 12.828198 5.511526 29 C 6.126645 5.345577 7.216117 13.907684 6.196590 30 C 5.885665 5.308471 6.686241 13.766216 6.138720 31 C 4.899855 4.799121 5.354148 12.541105 5.396313 32 H 2.098435 2.150455 6.353054 9.578091 1.080555 33 H 3.232416 2.147020 6.116164 12.203321 3.146132 34 H 3.216132 4.946131 1.958064 8.142978 4.323274 35 H 5.104998 6.113471 3.317325 10.934893 6.144647 36 H 6.911875 8.945940 3.347161 7.715845 8.219665 37 H 6.841279 9.058963 4.064259 5.635080 8.053715 38 H 8.009619 10.249839 5.828345 3.488048 9.054007 39 H 6.605777 8.634780 4.888474 3.493122 7.452386 40 H 5.142818 7.196416 2.523694 5.648589 6.217387 41 H 4.150137 4.381255 4.950245 10.713654 4.478823 42 H 7.064283 6.054596 8.291190 14.911654 7.007488 43 H 6.683308 5.996058 7.442599 14.672194 6.915417 44 H 3.257011 3.977052 4.042843 10.887020 4.123920 45 H 2.506025 4.191964 2.732084 9.123910 3.743143 46 H 5.632513 6.883340 3.003755 9.653022 6.621443 47 H 6.648067 7.870436 3.484918 10.568732 7.722401 48 H 6.080103 6.861253 4.186275 11.334097 6.941820 11 12 13 14 15 11 C 0.000000 12 C 2.524908 0.000000 13 C 3.337182 1.553663 0.000000 14 C 4.761935 2.550858 1.564227 0.000000 15 C 5.833859 3.921565 2.559157 1.535419 0.000000 16 C 5.437575 2.966286 2.521764 1.506240 2.487743 17 C 7.212504 4.770502 4.811634 3.916976 4.686466 18 C 6.652739 4.352509 4.260340 3.669784 4.361236 19 C 10.306399 8.898510 8.901585 8.913873 9.277644 20 C 7.350741 5.317506 5.267395 4.932844 5.495855 21 C 8.318568 6.335456 6.496503 6.138608 6.788311 22 C 9.187419 7.409358 7.560407 7.335522 7.902871 23 C 9.190711 7.607535 7.598156 7.531481 7.942850 24 C 8.322356 6.784338 6.580535 6.591667 6.877891 25 C 7.359604 5.597408 5.331607 5.231840 5.567142 26 C 3.216716 2.511639 1.526220 2.538023 3.005937 27 C 3.582465 3.564394 2.532166 3.629861 3.685220 28 C 4.221138 4.699322 3.806088 4.780546 4.691026 29 C 4.542461 5.060495 4.349806 5.134306 5.133650 30 C 4.253993 4.381353 3.848783 4.428216 4.667151 31 C 3.598154 3.107458 2.563105 3.124973 3.630954 32 H 3.129292 4.455582 5.201389 6.627365 7.606692 33 H 1.080593 2.859665 3.522793 4.816633 5.830977 34 H 4.316203 2.638482 1.924969 2.509074 3.100375 35 H 4.889727 2.755104 2.167058 1.092497 2.155542 36 H 8.137820 5.728691 5.870635 4.953839 5.686613 37 H 8.556852 6.480127 6.781997 6.303000 7.068783 38 H 10.015504 8.261184 8.516539 8.265586 8.884485 39 H 8.575173 7.250145 6.927380 7.067965 7.214935 40 H 6.825603 5.131636 4.628294 4.609055 4.786560 41 H 3.869090 3.801178 2.722644 3.871662 3.835082 42 H 5.366116 6.104774 5.432612 6.186516 6.102666 43 H 4.919711 5.064444 4.697833 5.102225 5.380716 44 H 2.747792 1.090793 2.189154 2.815242 4.232932 45 H 3.311969 1.090536 2.180823 2.756924 4.193094 46 H 6.000552 4.214461 2.776422 2.167729 1.091827 47 H 6.795974 4.718178 3.511350 2.173160 1.092572 48 H 5.799734 4.243597 2.823136 2.173486 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226433 1.365931 0.000000 19 C 7.736502 6.614887 5.704077 0.000000 20 C 3.596227 2.537583 1.474789 4.229387 0.000000 21 C 4.717066 3.035823 2.503708 3.720415 1.399738 22 C 5.972938 4.412268 3.775658 2.453942 2.420692 23 C 6.317287 5.203654 4.268073 1.436018 2.793371 24 C 5.537502 4.938158 3.764325 2.455150 2.420291 25 C 4.154661 3.755661 2.486407 3.722003 1.399277 26 C 3.866629 6.242960 5.753338 10.277069 6.758113 27 C 4.884595 7.245713 6.565028 10.525010 7.378989 28 C 6.140568 8.538873 7.918992 11.862986 8.760877 29 C 6.585634 8.989739 8.556241 12.902988 9.549135 30 C 5.872475 8.208186 7.956053 12.710555 9.084782 31 C 4.525193 6.841839 6.597658 11.464509 7.750387 32 H 6.781971 7.970120 7.065845 8.832613 7.136564 33 H 5.700796 7.615729 7.189114 11.217943 8.038353 34 H 2.479571 4.222736 3.202966 7.086537 3.794582 35 H 2.119707 4.264309 4.328191 9.793877 5.699117 36 H 3.490782 1.079680 2.207596 6.609804 2.938253 37 H 4.822499 2.754692 2.728541 4.585843 2.160122 38 H 6.860709 5.079275 4.649736 2.673198 3.404058 39 H 6.179360 5.874808 4.633353 2.675336 3.403549 40 H 3.775275 4.020601 2.684586 4.596123 2.149597 41 H 4.907692 7.152037 6.296764 9.770719 6.924021 42 H 7.651290 10.057804 9.634461 13.922837 10.621529 43 H 6.514340 8.763221 8.652155 13.598583 9.855766 44 H 3.363172 5.099291 4.955693 9.798674 6.064357 45 H 2.570596 3.919994 3.501823 8.038567 4.420460 46 H 2.772217 4.812149 4.206764 8.592330 5.106040 47 H 2.698622 4.503678 4.416118 9.461878 5.608564 48 H 3.440169 5.717932 5.414123 10.252267 6.540058 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424421 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386191 0.000000 26 C 8.011952 9.051552 9.013240 7.921665 6.717014 27 C 8.691332 9.597303 9.360669 8.157155 7.078619 28 C 10.074563 10.981157 10.722680 9.499514 8.444699 29 C 10.824751 11.831001 11.699900 10.532569 9.396434 30 C 10.294978 11.401244 11.432298 10.358940 9.133970 31 C 8.937223 10.067440 10.157635 9.134201 7.877393 32 H 7.884791 8.316514 8.048780 7.308349 6.822371 33 H 9.037806 9.992733 10.050890 9.161547 8.116375 34 H 5.109506 5.993623 5.834017 4.725295 3.547726 35 H 6.792917 8.061741 8.388265 7.536502 6.163629 36 H 2.942318 4.260861 5.270821 5.277687 4.278146 37 H 1.084626 2.134055 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405860 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143580 1.083584 41 H 8.255233 9.046324 8.677650 7.421541 6.444711 42 H 11.903080 12.898365 12.739657 11.552903 10.438401 43 H 11.018450 12.176872 12.291717 11.265083 10.007481 44 H 7.000002 8.153907 8.478038 7.725982 6.500736 45 H 5.337198 6.428511 6.729885 6.029893 4.854285 46 H 6.465401 7.451313 7.320971 6.159242 4.928388 47 H 6.815495 7.970806 8.111584 7.136346 5.821198 48 H 7.845685 8.947464 8.940108 7.825680 6.543610 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406028 1.385555 0.000000 29 C 2.824064 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381853 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393566 1.384121 32 H 5.587367 5.527015 6.319579 7.092996 7.141154 33 H 3.025262 3.484345 3.859413 3.866120 3.446638 34 H 3.197645 3.607281 4.992091 5.876078 5.636048 35 H 2.755052 4.037041 4.995836 5.051323 4.095360 36 H 7.296156 8.320573 9.608495 10.028515 9.202196 37 H 8.305367 9.125047 10.493243 11.128518 10.474539 38 H 10.022005 10.612317 11.996789 12.816252 12.340814 39 H 8.152647 8.204505 9.494795 10.621058 10.588567 40 H 5.913645 6.160948 7.505683 8.506708 8.335246 41 H 2.145113 1.081632 2.146740 3.402985 3.867630 42 H 3.907022 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378709 2.163019 1.083473 44 H 2.742767 3.979521 4.913137 4.970639 4.044546 45 H 3.460887 4.470096 5.690307 6.118328 5.426236 46 H 3.332862 3.680632 4.776832 5.483698 5.255691 47 H 4.013060 4.745877 5.672858 5.998129 5.434931 48 H 2.670599 3.206681 3.961762 4.279705 3.886851 31 32 33 34 35 31 C 0.000000 32 H 6.437127 0.000000 33 H 2.993317 4.160337 0.000000 34 H 4.436632 4.958366 4.884190 0.000000 35 H 2.819591 7.126019 4.741557 3.508688 0.000000 36 H 7.838540 8.779284 8.548224 5.261739 5.209641 37 H 9.095387 8.337813 9.212667 5.638246 6.803808 38 H 10.992790 9.058391 10.826739 7.013408 8.929187 39 H 9.439351 7.363499 9.437624 5.009995 8.075415 40 H 7.136070 6.478647 7.539103 2.774339 5.623986 41 H 3.366608 5.173943 4.051467 3.164302 4.520064 42 H 3.386842 7.856783 4.628286 6.928966 6.059275 43 H 2.135004 7.936383 3.983323 6.557894 4.567534 44 H 2.810592 5.157994 2.719119 3.625194 2.574295 45 H 4.109546 4.589609 3.806415 2.529281 3.066531 46 H 4.262938 7.368009 6.152760 2.669514 3.060922 47 H 4.439511 8.573525 6.761631 3.917011 2.516637 48 H 3.085159 7.837737 5.633653 3.761343 2.474302 36 37 38 39 40 36 H 0.000000 37 H 2.338060 0.000000 38 H 4.727834 2.459738 0.000000 39 H 6.288204 4.955477 4.299761 0.000000 40 H 4.743349 4.295831 4.955540 2.474402 0.000000 41 H 8.227748 8.800685 10.083613 7.366345 5.482513 42 H 11.092607 12.211654 13.887971 11.601032 9.529116 43 H 9.707704 11.113873 13.084416 11.547463 9.250657 44 H 5.989800 6.999225 8.949860 8.252400 6.082194 45 H 4.826051 5.437011 7.240117 6.607461 4.563393 46 H 5.823488 6.903859 8.479479 6.379712 4.038528 47 H 5.396102 7.008617 8.906639 7.546212 5.147699 48 H 6.715943 8.127131 9.938879 8.087282 5.699939 41 42 43 44 45 41 H 0.000000 42 H 4.287238 0.000000 43 H 4.950660 2.520882 0.000000 44 H 4.461282 5.967131 4.524952 0.000000 45 H 4.538952 7.173222 6.080798 1.773295 0.000000 46 H 3.519313 6.444916 6.090741 4.761698 4.402392 47 H 4.913834 6.919142 6.016438 4.918353 4.848100 48 H 3.562815 5.182202 4.586547 4.428903 4.752029 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327052 0.0729530 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5777071650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5352560730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.000036 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3580 3430. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1618 1403. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 0.000000335 0.000000094 2 9 -0.000000055 0.000001232 0.000000841 3 9 -0.000000739 0.000000926 0.000000299 4 8 -0.000000472 0.000000557 -0.000000337 5 7 0.000000920 -0.000000958 0.000000656 6 7 -0.000000352 0.000000535 0.000000406 7 7 0.000000411 0.000000278 0.000001376 8 7 0.000000176 -0.000000175 -0.000000025 9 7 -0.000000176 -0.000002221 -0.000001242 10 6 0.000001495 -0.000001253 -0.000000180 11 6 0.000000954 0.000000251 0.000000471 12 6 0.000000035 0.000000559 0.000000552 13 6 0.000000436 -0.000000080 -0.000000086 14 6 -0.000000556 0.000000338 0.000000120 15 6 -0.000000090 0.000000674 -0.000000183 16 6 -0.000000056 0.000000536 -0.000000060 17 6 0.000000051 -0.000000229 0.000000177 18 6 -0.000000186 -0.000000016 -0.000000533 19 6 -0.000000096 -0.000001681 -0.000001084 20 6 0.000000031 -0.000000825 -0.000000423 21 6 0.000000103 -0.000000858 -0.000000326 22 6 -0.000000062 -0.000001306 -0.000000579 23 6 -0.000000226 -0.000001457 -0.000001049 24 6 -0.000000021 -0.000001260 -0.000000807 25 6 -0.000000582 -0.000000720 -0.000000632 26 6 -0.000000083 0.000000548 0.000000527 27 6 -0.000000502 0.000000774 0.000000313 28 6 0.000000371 0.000000752 -0.000000354 29 6 -0.000000207 0.000001186 0.000000791 30 6 -0.000000071 0.000001349 0.000000463 31 6 0.000000399 0.000000720 0.000000437 32 1 0.000000682 -0.000000865 0.000000369 33 1 0.000000435 0.000000168 0.000000780 34 1 -0.000000145 -0.000000207 0.000000037 35 1 -0.000000029 0.000000681 0.000000413 36 1 -0.000000004 -0.000000157 -0.000000049 37 1 0.000000099 -0.000000840 -0.000000311 38 1 0.000000114 -0.000001535 -0.000000675 39 1 -0.000000446 -0.000001240 -0.000001090 40 1 -0.000000358 -0.000000558 -0.000000753 41 1 -0.000000201 0.000000265 -0.000000161 42 1 -0.000000159 0.000001392 0.000000496 43 1 0.000000154 0.000001484 0.000000801 44 1 0.000000412 0.000000378 0.000000767 45 1 0.000000521 -0.000000128 0.000000309 46 1 -0.000000795 0.000000613 -0.000000388 47 1 -0.000000714 0.000000904 -0.000000149 48 1 -0.000000571 0.000001136 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002221 RMS 0.000000679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000125 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= -7.69D-11 DEPred=-5.22D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.03D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00254 0.00300 0.00384 0.00763 Eigenvalues --- 0.00910 0.01098 0.01310 0.01527 0.01625 Eigenvalues --- 0.01797 0.01874 0.01991 0.02100 0.02105 Eigenvalues --- 0.02156 0.02163 0.02192 0.02194 0.02203 Eigenvalues --- 0.02216 0.02218 0.02221 0.02236 0.02243 Eigenvalues --- 0.02253 0.02272 0.02275 0.02300 0.02401 Eigenvalues --- 0.02470 0.02489 0.02947 0.03242 0.04155 Eigenvalues --- 0.04511 0.04810 0.05165 0.05468 0.05592 Eigenvalues --- 0.05624 0.05879 0.05936 0.06416 0.06601 Eigenvalues --- 0.07534 0.08161 0.08327 0.09503 0.12674 Eigenvalues --- 0.15437 0.15688 0.15900 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16021 0.16072 0.16362 0.16837 0.17231 Eigenvalues --- 0.18759 0.19369 0.20361 0.22025 0.22257 Eigenvalues --- 0.22834 0.22961 0.23339 0.23477 0.23966 Eigenvalues --- 0.24458 0.24659 0.24810 0.24966 0.24996 Eigenvalues --- 0.25034 0.25182 0.25402 0.25903 0.26535 Eigenvalues --- 0.27657 0.29011 0.29593 0.30235 0.31099 Eigenvalues --- 0.31203 0.33014 0.34341 0.34580 0.34619 Eigenvalues --- 0.34633 0.34798 0.34920 0.35057 0.35396 Eigenvalues --- 0.35487 0.35505 0.35562 0.35580 0.35608 Eigenvalues --- 0.35676 0.35918 0.35952 0.36118 0.36472 Eigenvalues --- 0.37705 0.39985 0.40193 0.42111 0.42578 Eigenvalues --- 0.43095 0.43742 0.45825 0.45920 0.46748 Eigenvalues --- 0.46839 0.47081 0.47275 0.47649 0.47820 Eigenvalues --- 0.47958 0.48316 0.49441 0.50807 0.52356 Eigenvalues --- 0.52928 0.53666 0.53997 0.56212 0.59561 Eigenvalues --- 0.64308 0.68063 1.28507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.60277631D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.77273 0.31706 -0.12459 0.02073 0.01407 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56239 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D110 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D111 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D112 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13185 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00133 D116 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D117 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D122 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.713627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989551 7.925641 6.668878 2 9 0 -2.026906 10.803029 2.837062 3 9 0 2.392311 9.501238 -0.017314 4 8 0 1.075135 8.397554 4.448429 5 7 0 1.119740 11.156870 5.091454 6 7 0 2.130786 10.894183 5.949677 7 7 0 2.731807 12.509993 4.484676 8 7 0 -0.506588 7.357913 6.483924 9 7 0 3.781667 4.284425 11.991178 10 6 0 3.068880 11.730113 5.545949 11 6 0 1.499566 12.115139 4.226286 12 6 0 -0.106806 10.393296 5.137322 13 6 0 -0.065821 9.168201 4.182685 14 6 0 -1.361617 8.311127 4.364732 15 6 0 -1.361163 7.093722 3.429084 16 6 0 -1.492949 7.854356 5.794022 17 6 0 -2.206201 7.239645 8.036421 18 6 0 -0.887368 7.011425 7.763728 19 6 0 2.994301 4.749092 11.278125 20 6 0 0.112472 6.436284 8.682715 21 6 0 -0.105115 6.411607 10.065217 22 6 0 0.834165 5.856799 10.919477 23 6 0 2.017054 5.323042 10.396243 24 6 0 2.250151 5.351803 9.017430 25 6 0 1.301877 5.905417 8.171372 26 6 0 0.051384 9.656433 2.741421 27 6 0 1.177144 9.340402 1.983309 28 6 0 1.296372 9.820569 0.689096 29 6 0 0.328566 10.617974 0.100599 30 6 0 -0.800131 10.940089 0.845869 31 6 0 -0.917284 10.458274 2.138124 32 1 0 4.029220 11.783853 6.038348 33 1 0 0.854214 12.487440 3.443603 34 1 0 0.936669 7.976378 5.314089 35 1 0 -2.220453 8.943211 4.127202 36 1 0 -2.754139 7.026729 8.942037 37 1 0 -1.006544 6.845159 10.484589 38 1 0 0.661170 5.842941 11.989448 39 1 0 3.168704 4.939939 8.615310 40 1 0 1.476766 5.925047 7.102175 41 1 0 1.956955 8.727249 2.414429 42 1 0 0.457949 10.976742 -0.913208 43 1 0 -1.589089 11.560231 0.437355 44 1 0 -0.944059 11.045912 4.886464 45 1 0 -0.220990 10.056627 6.168285 46 1 0 -0.475023 6.482310 3.610789 47 1 0 -2.251600 6.483268 3.596951 48 1 0 -1.354989 7.414313 2.384904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887623 0.000000 3 F 8.726517 5.419557 0.000000 4 O 4.655616 4.243286 4.784970 0.000000 5 N 5.460346 3.887013 5.519064 2.833601 0.000000 6 N 5.962159 5.194524 6.132999 3.098596 1.351948 7 N 7.649899 5.317303 5.425475 4.433738 2.190407 8 N 2.553748 5.242118 7.433945 2.779557 4.360732 9 N 9.350654 12.650279 13.166219 9.007563 10.095669 10 C 7.241516 5.845048 6.031213 4.035532 2.081903 11 C 6.608352 4.010933 5.063361 3.748323 1.345757 12 C 4.092090 3.024213 5.797554 2.419617 1.445533 13 C 4.034019 2.886039 4.877839 1.402248 2.487211 14 C 2.847430 2.997660 5.891576 2.439721 3.844934 15 C 3.720215 3.814795 5.635810 2.945266 5.042571 16 C 1.735013 4.209917 7.181858 2.949701 4.269232 17 C 1.718838 6.305807 9.545877 4.998160 5.922784 18 C 2.540406 6.320352 8.803412 4.094383 5.324870 19 C 8.194029 11.537514 12.269158 7.977419 9.102115 20 C 3.987013 7.603753 9.501690 4.764711 6.016285 21 C 4.706101 8.673183 10.836992 6.073325 6.982557 22 C 6.080173 9.898301 11.632848 6.956146 7.882776 23 C 6.762608 10.174729 11.226768 6.761385 7.935963 24 C 6.292441 9.284721 9.943069 5.615428 7.098586 25 C 4.975455 7.970086 9.009637 4.485807 6.090717 26 C 5.260023 2.375525 3.621415 2.355148 2.985859 27 C 6.427865 3.624101 2.346272 2.641247 3.600475 28 C 7.597215 4.077151 1.342412 4.025730 4.604091 29 C 7.835869 3.615346 2.349478 4.938751 5.081831 30 C 6.912878 2.342778 3.606530 4.791612 4.664535 31 C 5.588940 1.355961 4.063896 3.681551 3.655088 32 H 8.034085 6.920037 6.675392 4.766705 3.123266 33 H 6.781366 3.392047 4.822976 4.217303 2.134557 34 H 4.153700 4.786272 5.733058 0.972589 3.193527 35 H 2.843778 2.271750 6.226235 3.355865 4.121524 36 H 2.455751 7.215264 10.624458 6.060941 6.847773 37 H 4.433893 8.671249 11.353279 6.571038 7.224808 38 H 6.780404 10.751484 12.670530 7.972727 8.719544 39 H 7.115273 9.734390 9.794408 5.805258 7.434113 40 H 4.913055 7.366249 8.019631 3.649242 5.616266 41 H 6.573495 4.512054 2.588816 2.241308 3.710856 42 H 8.870315 4.502133 2.592584 5.981662 6.043706 43 H 7.348701 2.554140 4.505299 5.761018 5.400101 44 H 4.134867 2.330579 6.128982 3.358990 2.076920 45 H 3.529394 3.862058 6.737910 2.718523 2.041484 46 H 4.214020 4.655707 5.522559 2.602458 5.156273 47 H 3.473003 4.391840 6.613393 3.931498 5.953321 48 H 4.613641 3.484153 4.916113 3.336227 5.239889 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443688 6.405320 0.000000 9 N 9.105715 11.185247 7.626618 0.000000 10 C 1.319771 1.359460 5.725373 9.873566 0.000000 11 C 2.204370 1.319505 5.634960 11.261510 2.086264 12 C 2.432617 3.600566 3.344654 9.970650 3.469731 13 C 3.305504 4.368695 2.960932 9.981332 4.271795 14 C 4.623971 5.865236 2.476018 10.041433 5.719619 15 C 5.743744 6.870420 3.183103 10.375466 6.752963 16 C 4.732465 6.421675 1.302047 8.886546 5.991103 17 C 6.043145 8.048316 2.304977 7.760669 7.361605 18 C 5.241741 7.354241 1.379473 6.863508 6.544957 19 C 8.179252 10.317531 6.484330 1.159441 9.033165 20 C 5.604994 7.834181 2.463193 5.388823 6.826733 21 C 6.483087 8.739615 3.725901 4.831284 7.667107 22 C 7.194121 9.448424 4.870841 3.508371 8.268288 23 C 7.128990 9.333261 5.080916 2.595458 8.104459 24 C 6.335877 8.486315 4.247675 3.511127 7.307828 25 C 5.523659 7.697848 2.868409 4.834034 6.628894 26 C 4.018562 4.285605 4.427285 11.328349 4.612029 27 C 4.365288 4.326676 5.198148 11.511033 4.688474 28 C 5.433470 4.868254 6.549455 12.828197 5.511548 29 C 6.126663 5.345600 7.216115 13.907682 6.196613 30 C 5.885680 5.308493 6.686240 13.766213 6.138740 31 C 4.899866 4.799138 5.354147 12.541102 5.396327 32 H 2.098435 2.150455 6.353034 9.578041 1.080555 33 H 3.232415 2.147021 6.116157 12.203297 3.146132 34 H 3.216127 4.946121 1.958060 8.142975 4.323264 35 H 5.104996 6.113477 3.317324 10.934891 6.144649 36 H 6.911867 8.945941 3.347161 7.715844 8.219658 37 H 6.841262 9.058950 4.064258 5.635080 8.053697 38 H 8.009598 10.249816 5.828345 3.488048 9.053980 39 H 6.605747 8.634740 4.888473 3.493123 7.452342 40 H 5.142792 7.196384 2.523694 5.648589 6.217352 41 H 4.150156 4.381264 4.950243 10.713653 4.478838 42 H 7.064303 6.054621 8.291189 14.911652 7.007512 43 H 6.683321 5.996082 7.442599 14.672191 6.915436 44 H 3.257010 3.977054 4.042845 10.887017 4.123921 45 H 2.506021 4.191963 2.732078 9.123906 3.743140 46 H 5.632518 6.883342 3.003761 9.653032 6.621444 47 H 6.648067 7.870440 3.484923 10.568740 7.722402 48 H 6.080110 6.861262 4.186279 11.334105 6.941827 11 12 13 14 15 11 C 0.000000 12 C 2.524908 0.000000 13 C 3.337182 1.553663 0.000000 14 C 4.761937 2.550858 1.564227 0.000000 15 C 5.833861 3.921565 2.559158 1.535419 0.000000 16 C 5.437574 2.966288 2.521764 1.506240 2.487743 17 C 7.212509 4.770509 4.811636 3.916976 4.686463 18 C 6.652732 4.352509 4.260340 3.669784 4.361237 19 C 10.306373 8.898504 8.901582 8.913873 9.277651 20 C 7.350727 5.317503 5.267394 4.932844 5.495859 21 C 8.318557 6.335456 6.496502 6.138608 6.788313 22 C 9.187404 7.409356 7.560406 7.335521 7.902875 23 C 9.190688 7.607530 7.598153 7.531481 7.942856 24 C 8.322329 6.784331 6.580531 6.591667 6.877898 25 C 7.359581 5.597402 5.331603 5.231840 5.567149 26 C 3.216721 2.511639 1.526220 2.538023 3.005937 27 C 3.582467 3.564395 2.532166 3.629861 3.685218 28 C 4.221144 4.699323 3.806089 4.780546 4.691025 29 C 4.542471 5.060495 4.349806 5.134306 5.133649 30 C 4.254006 4.381352 3.848783 4.428216 4.667150 31 C 3.598165 3.107457 2.563105 3.124973 3.630953 32 H 3.129292 4.455582 5.201393 6.627364 7.606695 33 H 1.080593 2.859664 3.522790 4.816635 5.830977 34 H 4.316192 2.638481 1.924969 2.509075 3.100380 35 H 4.889733 2.755103 2.167058 1.092497 2.155542 36 H 8.137827 5.728700 5.870638 4.953838 5.686609 37 H 8.556847 6.480129 6.781997 6.302999 7.068783 38 H 10.015491 8.261184 8.516539 8.265586 8.884488 39 H 8.575141 7.250136 6.927374 7.067965 7.214944 40 H 6.825577 5.131627 4.628288 4.609056 4.786569 41 H 3.869087 3.801180 2.722644 3.871662 3.835080 42 H 5.366127 6.104774 5.432612 6.186516 6.102664 43 H 4.919727 5.064443 4.697834 5.102226 5.380714 44 H 2.747796 1.090793 2.189156 2.815246 4.232934 45 H 3.311969 1.090536 2.180822 2.756920 4.193092 46 H 6.000550 4.214463 2.776422 2.167729 1.091826 47 H 6.795976 4.718178 3.511351 2.173160 1.092572 48 H 5.799737 4.243596 2.823136 2.173485 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614886 5.704077 0.000000 20 C 3.596227 2.537583 1.474789 4.229387 0.000000 21 C 4.717066 3.035822 2.503708 3.720415 1.399738 22 C 5.972937 4.412267 3.775658 2.453942 2.420692 23 C 6.317286 5.203653 4.268072 1.436018 2.793371 24 C 5.537502 4.938157 3.764324 2.455150 2.420291 25 C 4.154661 3.755660 2.486407 3.722002 1.399277 26 C 3.866629 6.242962 5.753337 10.277066 6.758111 27 C 4.884594 7.245714 6.565027 10.525008 7.378988 28 C 6.140568 8.538874 7.918991 11.862984 8.760876 29 C 6.585634 8.989740 8.556240 12.902985 9.549134 30 C 5.872475 8.208188 7.956053 12.710552 9.084781 31 C 4.525193 6.841842 6.597658 11.464506 7.750386 32 H 6.781961 7.970107 7.065822 8.832564 7.136532 33 H 5.700799 7.615738 7.189112 11.217921 8.038344 34 H 2.479569 4.222735 3.202963 7.086533 3.794579 35 H 2.119707 4.264309 4.328190 9.793875 5.699115 36 H 3.490782 1.079680 2.207596 6.609803 2.938252 37 H 4.822498 2.754691 2.728541 4.585843 2.160122 38 H 6.860708 5.079273 4.649735 2.673198 3.404058 39 H 6.179360 5.874807 4.633353 2.675336 3.403549 40 H 3.775275 4.020600 2.684585 4.596123 2.149597 41 H 4.907691 7.152037 6.296763 9.770718 6.924020 42 H 7.651290 10.057806 9.634461 13.922834 10.621528 43 H 6.514341 8.763224 8.652155 13.598580 9.855765 44 H 3.363178 5.099304 4.955698 9.798671 6.064359 45 H 2.570593 3.919998 3.501822 8.038563 4.420458 46 H 2.772218 4.812146 4.206767 8.592340 5.106045 47 H 2.698622 4.503672 4.416119 9.461886 5.608568 48 H 3.440169 5.717929 5.414124 10.252274 6.540062 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424422 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386191 0.000000 26 C 8.011952 9.051551 9.013237 7.921661 6.717010 27 C 8.691332 9.597303 9.360667 8.157152 7.078616 28 C 10.074563 10.981157 10.722678 9.499511 8.444697 29 C 10.824750 11.831000 11.699897 10.532566 9.396431 30 C 10.294978 11.401243 11.432296 10.358937 9.133967 31 C 8.937222 10.067439 10.157632 9.134197 7.877390 32 H 7.884759 8.316476 8.048735 7.308303 6.822331 33 H 9.037800 9.992722 10.050871 9.161523 8.116356 34 H 5.109504 5.993621 5.834013 4.725290 3.547721 35 H 6.792915 8.061739 8.388263 7.536501 6.163628 36 H 2.942318 4.260860 5.270820 5.277687 4.278145 37 H 1.084626 2.134056 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143580 1.083584 41 H 8.255234 9.046324 8.677649 7.421538 6.444708 42 H 11.903080 12.898364 12.739655 11.552900 10.438398 43 H 11.018449 12.176871 12.291714 11.265080 10.007478 44 H 7.000006 8.153908 8.478036 7.725978 6.500734 45 H 5.337198 6.428510 6.729882 6.029888 4.854280 46 H 6.465406 7.451319 7.320979 6.159252 4.928397 47 H 6.815497 7.970809 8.111591 7.136356 5.821206 48 H 7.845688 8.947468 8.940114 7.825688 6.543617 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824064 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381853 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393565 1.384121 32 H 5.587381 5.527037 6.319608 7.093024 7.141177 33 H 3.025259 3.484335 3.859406 3.866120 3.446647 34 H 3.197646 3.607282 4.992093 5.876079 5.636049 35 H 2.755053 4.037042 4.995837 5.051323 4.095361 36 H 7.296159 8.320574 9.608497 10.028516 9.202199 37 H 8.305367 9.125047 10.493244 11.128518 10.474539 38 H 10.022004 10.612317 11.996790 12.816252 12.340813 39 H 8.152642 8.204500 9.494790 10.621053 10.588562 40 H 5.913640 6.160942 7.505679 8.506703 8.335242 41 H 2.145113 1.081632 2.146740 3.402985 3.867630 42 H 3.907022 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378710 2.163019 1.083473 44 H 2.742766 3.979519 4.913134 4.970635 4.044542 45 H 3.460887 4.470098 5.690309 6.118328 5.426234 46 H 3.332861 3.680629 4.776829 5.483695 5.255689 47 H 4.013059 4.745876 5.672857 5.998127 5.434930 48 H 2.670598 3.206680 3.961761 4.279703 3.886849 31 32 33 34 35 31 C 0.000000 32 H 6.437144 0.000000 33 H 2.993325 4.160337 0.000000 34 H 4.436633 4.958356 4.884178 0.000000 35 H 2.819592 7.126019 4.741565 3.508687 0.000000 36 H 7.838544 8.779271 8.548236 5.261739 5.209641 37 H 9.095386 8.337786 9.212667 5.638244 6.803805 38 H 10.992789 9.058355 10.826731 7.013406 8.929185 39 H 9.439346 7.363448 9.437594 5.009990 8.075414 40 H 7.136066 6.478608 7.539080 2.774331 5.623985 41 H 3.366608 5.173964 4.051454 3.164305 4.520064 42 H 3.386842 7.856815 4.628286 6.928967 6.059276 43 H 2.135004 7.936405 3.983337 6.557895 4.567536 44 H 2.810589 5.157994 2.719124 3.625194 2.574298 45 H 4.109543 4.589606 3.806416 2.529281 3.066523 46 H 4.262936 7.368012 6.152756 2.669521 3.060922 47 H 4.439510 8.573525 6.761633 3.917014 2.516636 48 H 3.085156 7.837746 5.633653 3.761348 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338059 0.000000 38 H 4.727833 2.459738 0.000000 39 H 6.288203 4.955478 4.299762 0.000000 40 H 4.743348 4.295831 4.955541 2.474402 0.000000 41 H 8.227748 8.800686 10.083615 7.366340 5.482507 42 H 11.092608 12.211654 13.887971 11.601027 9.529112 43 H 9.707708 11.113873 13.084415 11.547458 9.250653 44 H 5.989816 6.999231 8.949863 8.252394 6.082189 45 H 4.826057 5.437013 7.240118 6.607454 4.563385 46 H 5.823484 6.903861 8.479485 6.379724 4.038539 47 H 5.396095 7.008615 8.906642 7.546223 5.147711 48 H 6.715939 8.127130 9.938882 8.087291 5.699947 41 42 43 44 45 41 H 0.000000 42 H 4.287238 0.000000 43 H 4.950660 2.520882 0.000000 44 H 4.461282 5.967127 4.524948 0.000000 45 H 4.538956 7.173221 6.080795 1.773295 0.000000 46 H 3.519310 6.444913 6.090739 4.761701 4.402392 47 H 4.913832 6.919140 6.016437 4.918356 4.848096 48 H 3.562815 5.182200 4.586544 4.428903 4.752026 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327049 0.0729531 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5777559704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5353048989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.000008 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3278 3018. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3521 3443. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000000487 0.000000094 2 9 0.000000137 0.000001075 0.000000615 3 9 -0.000000429 0.000000861 0.000000087 4 8 -0.000000266 0.000000280 -0.000000497 5 7 0.000000803 -0.000000270 0.000000364 6 7 0.000000432 -0.000000522 0.000000047 7 7 0.000000808 -0.000000653 0.000000350 8 7 -0.000000149 -0.000000181 0.000000041 9 7 -0.000000231 -0.000002129 -0.000001329 10 6 0.000000615 -0.000000244 0.000000860 11 6 0.000000537 0.000000562 0.000000963 12 6 -0.000000052 0.000000200 0.000000636 13 6 0.000000216 0.000000398 0.000000001 14 6 -0.000000426 0.000000322 0.000000135 15 6 -0.000000213 0.000000861 -0.000000108 16 6 -0.000000106 0.000000378 -0.000000096 17 6 0.000000027 -0.000000041 -0.000000014 18 6 -0.000000062 -0.000000285 -0.000000328 19 6 0.000000060 -0.000001922 -0.000000876 20 6 0.000000038 -0.000000756 -0.000000386 21 6 0.000000043 -0.000000894 -0.000000468 22 6 0.000000018 -0.000001303 -0.000000604 23 6 -0.000000329 -0.000001343 -0.000001069 24 6 -0.000000141 -0.000001265 -0.000000855 25 6 -0.000000457 -0.000000715 -0.000000652 26 6 -0.000000016 0.000000517 0.000000484 27 6 -0.000000301 0.000000674 0.000000200 28 6 0.000000001 0.000000779 0.000000136 29 6 -0.000000164 0.000001189 0.000000522 30 6 -0.000000059 0.000001277 0.000000673 31 6 0.000000095 0.000000993 0.000000622 32 1 0.000000721 -0.000000863 0.000000324 33 1 0.000000518 0.000000225 0.000000833 34 1 -0.000000156 -0.000000125 -0.000000076 35 1 -0.000000059 0.000000756 0.000000365 36 1 0.000000080 -0.000000135 -0.000000046 37 1 0.000000164 -0.000000835 -0.000000270 38 1 0.000000145 -0.000001530 -0.000000619 39 1 -0.000000412 -0.000001276 -0.000001069 40 1 -0.000000361 -0.000000584 -0.000000701 41 1 -0.000000208 0.000000302 -0.000000114 42 1 -0.000000170 0.000001399 0.000000510 43 1 0.000000132 0.000001480 0.000000816 44 1 0.000000499 0.000000392 0.000000725 45 1 0.000000501 -0.000000041 0.000000411 46 1 -0.000000681 0.000000559 -0.000000393 47 1 -0.000000674 0.000000892 -0.000000186 48 1 -0.000000542 0.000001054 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000088 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= 1.00D-11 DEPred=-1.71D-11 R=-5.84D-01 Trust test=-5.84D-01 RLast= 4.35D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00150 0.00286 0.00320 0.00526 0.00777 Eigenvalues --- 0.00976 0.01038 0.01331 0.01423 0.01625 Eigenvalues --- 0.01799 0.01875 0.02017 0.02099 0.02105 Eigenvalues --- 0.02156 0.02163 0.02193 0.02193 0.02204 Eigenvalues --- 0.02214 0.02218 0.02221 0.02236 0.02243 Eigenvalues --- 0.02253 0.02273 0.02279 0.02298 0.02420 Eigenvalues --- 0.02468 0.02489 0.02933 0.03763 0.04440 Eigenvalues --- 0.04746 0.04957 0.05191 0.05490 0.05568 Eigenvalues --- 0.05625 0.05852 0.06256 0.06404 0.06794 Eigenvalues --- 0.07595 0.08165 0.08323 0.09535 0.12666 Eigenvalues --- 0.15351 0.15581 0.15761 0.15932 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16024 0.16073 0.16210 0.16961 0.17226 Eigenvalues --- 0.18772 0.19235 0.20540 0.22025 0.22131 Eigenvalues --- 0.22766 0.22965 0.23124 0.23519 0.24007 Eigenvalues --- 0.24434 0.24626 0.24677 0.24970 0.24995 Eigenvalues --- 0.25022 0.25290 0.25472 0.25905 0.26553 Eigenvalues --- 0.27602 0.29059 0.29689 0.30233 0.31130 Eigenvalues --- 0.32552 0.33019 0.34252 0.34559 0.34592 Eigenvalues --- 0.34669 0.34800 0.34920 0.35077 0.35413 Eigenvalues --- 0.35505 0.35527 0.35560 0.35574 0.35606 Eigenvalues --- 0.35690 0.35926 0.36003 0.36192 0.36703 Eigenvalues --- 0.37815 0.40071 0.40795 0.42009 0.42560 Eigenvalues --- 0.42968 0.43686 0.45169 0.45858 0.46736 Eigenvalues --- 0.46854 0.47055 0.47309 0.47680 0.47781 Eigenvalues --- 0.47993 0.48385 0.49835 0.50538 0.52160 Eigenvalues --- 0.52926 0.53423 0.53976 0.55781 0.59493 Eigenvalues --- 0.64284 0.68085 1.28581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.78500189D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.63089 0.36167 0.07063 -0.08289 0.01970 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 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0.00000 0.00000 -3.13269 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D110 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D111 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D112 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13185 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D116 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D117 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D122 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.073105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989540 7.925669 6.668888 2 9 0 -2.026910 10.803019 2.837053 3 9 0 2.392321 9.501242 -0.017308 4 8 0 1.075139 8.397562 4.448433 5 7 0 1.119733 11.156881 5.091449 6 7 0 2.130780 10.894205 5.949673 7 7 0 2.731790 12.510015 4.484668 8 7 0 -0.506585 7.357908 6.483924 9 7 0 3.781656 4.284388 11.991171 10 6 0 3.068868 11.730141 5.545943 11 6 0 1.499552 12.115151 4.226279 12 6 0 -0.106809 10.393300 5.137321 13 6 0 -0.065819 9.168203 4.182685 14 6 0 -1.361613 8.311124 4.364733 15 6 0 -1.361153 7.093717 3.429089 16 6 0 -1.492944 7.854360 5.794025 17 6 0 -2.206192 7.239670 8.036431 18 6 0 -0.887363 7.011432 7.763732 19 6 0 2.994293 4.749063 11.278121 20 6 0 0.112473 6.436282 8.682717 21 6 0 -0.105109 6.411611 10.065220 22 6 0 0.834168 5.856794 10.919478 23 6 0 2.017049 5.323022 10.396240 24 6 0 2.250142 5.351778 9.017427 25 6 0 1.301871 5.905401 8.171371 26 6 0 0.051385 9.656432 2.741421 27 6 0 1.177149 9.340405 1.983312 28 6 0 1.296378 9.820570 0.689099 29 6 0 0.328570 10.617968 0.100597 30 6 0 -0.800131 10.940079 0.845863 31 6 0 -0.917285 10.458267 2.138119 32 1 0 4.029208 11.783888 6.038344 33 1 0 0.854197 12.487444 3.443594 34 1 0 0.936671 7.976381 5.314090 35 1 0 -2.220451 8.943205 4.127201 36 1 0 -2.754128 7.026766 8.942051 37 1 0 -1.006532 6.845173 10.484594 38 1 0 0.661176 5.842940 11.989450 39 1 0 3.168688 4.939904 8.615304 40 1 0 1.476756 5.925027 7.102173 41 1 0 1.956962 8.727256 2.414436 42 1 0 0.457954 10.976734 -0.913210 43 1 0 -1.589091 11.560216 0.437345 44 1 0 -0.944066 11.045910 4.886465 45 1 0 -0.220987 10.056631 6.168284 46 1 0 -0.475013 6.482307 3.610798 47 1 0 -2.251590 6.483261 3.596957 48 1 0 -1.354979 7.414304 2.384909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887613 0.000000 3 F 8.726516 5.419557 0.000000 4 O 4.655612 4.243287 4.784967 0.000000 5 N 5.460327 3.887014 5.519059 2.833602 0.000000 6 N 5.962143 5.194526 6.132993 3.098601 1.351948 7 N 7.649880 5.317301 5.425471 4.433743 2.190407 8 N 2.553748 5.242122 7.433946 2.779560 4.360744 9 N 9.350653 12.650291 13.166221 9.007571 10.095700 10 C 7.241500 5.845049 6.031208 4.035538 2.081903 11 C 6.608332 4.010932 5.063357 3.748326 1.345758 12 C 4.092071 3.024217 5.797552 2.419616 1.445533 13 C 4.034011 2.886040 4.877838 1.402247 2.487212 14 C 2.847429 2.997660 5.891577 2.439721 3.844935 15 C 3.720227 3.814796 5.635814 2.945266 5.042572 16 C 1.735013 4.209917 7.181859 2.949702 4.269231 17 C 1.718838 6.305802 9.545876 4.998158 5.922773 18 C 2.540406 6.320354 8.803412 4.094384 5.324873 19 C 8.194029 11.537525 12.269160 7.977426 9.102143 20 C 3.987012 7.603758 9.501690 4.764715 6.016297 21 C 4.706101 8.673188 10.836989 6.073326 6.982565 22 C 6.080173 9.898308 11.632847 6.956148 7.882791 23 C 6.762608 10.174738 11.226769 6.761391 7.935987 24 C 6.292441 9.284731 9.943073 5.615437 7.098616 25 C 4.975455 7.970094 9.009640 4.485816 6.090741 26 C 5.260016 2.375525 3.621415 2.355147 2.985857 27 C 6.427861 3.624101 2.346272 2.641245 3.600471 28 C 7.597212 4.077151 1.342412 4.025729 4.604087 29 C 7.835865 3.615345 2.349478 4.938750 5.081827 30 C 6.912872 2.342778 3.606530 4.791611 4.664534 31 C 5.588933 1.355961 4.063896 3.681550 3.655087 32 H 8.034069 6.920038 6.675386 4.766712 3.123266 33 H 6.781344 3.392042 4.822973 4.217304 2.134557 34 H 4.153695 4.786273 5.733055 0.972589 3.193534 35 H 2.843775 2.271750 6.226236 3.355865 4.121524 36 H 2.455751 7.215257 10.624456 6.060938 6.847757 37 H 4.433893 8.671252 11.353275 6.571036 7.224807 38 H 6.780403 10.751491 12.670527 7.972728 8.719556 39 H 7.115273 9.734401 9.794414 5.805270 7.434149 40 H 4.913055 7.366257 8.019637 3.649255 5.616295 41 H 6.573492 4.512055 2.588816 2.241306 3.710852 42 H 8.870312 4.502133 2.592584 5.981661 6.043702 43 H 7.348695 2.554140 4.505299 5.761018 5.400100 44 H 4.134840 2.330587 6.128986 3.358990 2.076921 45 H 3.529375 3.862066 6.737906 2.718518 2.041483 46 H 4.214031 4.655708 5.522565 2.602460 5.156275 47 H 3.473021 4.391839 6.613398 3.931499 5.953322 48 H 4.613650 3.484152 4.916117 3.336226 5.239889 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443704 6.405333 0.000000 9 N 9.105754 11.185291 7.626618 0.000000 10 C 1.319771 1.359460 5.725390 9.873614 0.000000 11 C 2.204370 1.319505 5.634972 11.261545 2.086264 12 C 2.432617 3.600567 3.344662 9.970668 3.469732 13 C 3.305507 4.368697 2.960936 9.981341 4.271798 14 C 4.623975 5.865238 2.476018 10.041433 5.719623 15 C 5.743749 6.870423 3.183096 10.375455 6.752969 16 C 4.732468 6.421675 1.302048 8.886547 5.991106 17 C 6.043137 8.048305 2.304978 7.760668 7.361597 18 C 5.241748 7.354247 1.379473 6.863508 6.544965 19 C 8.179289 10.317571 6.484330 1.159441 9.033209 20 C 5.605012 7.834198 2.463193 5.388823 6.826753 21 C 6.483099 8.739627 3.725901 4.831284 7.667121 22 C 7.194141 9.448444 4.870842 3.508371 8.268311 23 C 7.129023 9.333295 5.080916 2.595458 8.104497 24 C 6.335918 8.486356 4.247675 3.511127 7.307874 25 C 5.523694 7.697881 2.868409 4.834034 6.628932 26 C 4.018562 4.285605 4.427288 11.328356 4.612029 27 C 4.365286 4.326675 5.198150 11.511038 4.688473 28 C 5.433467 4.868251 6.549457 12.828202 5.511544 29 C 6.126660 5.345595 7.216117 13.907689 6.196609 30 C 5.885679 5.308490 6.686243 13.766222 6.138738 31 C 4.899866 4.799136 5.354150 12.541111 5.396327 32 H 2.098435 2.150456 6.353051 9.578097 1.080555 33 H 3.232415 2.147021 6.116164 12.203328 3.146132 34 H 3.216140 4.946133 1.958062 8.142982 4.323278 35 H 5.104999 6.113477 3.317325 10.934893 6.144651 36 H 6.911854 8.945925 3.347162 7.715844 8.219645 37 H 6.841264 9.058951 4.064259 5.635080 8.053699 38 H 8.009614 10.249833 5.828345 3.488048 9.053998 39 H 6.605796 8.634791 4.888473 3.493123 7.452399 40 H 5.142833 7.196423 2.523693 5.648589 6.217396 41 H 4.150154 4.381265 4.950244 10.713657 4.478838 42 H 7.064299 6.054616 8.291190 14.911658 7.007507 43 H 6.683320 5.996078 7.442602 14.672201 6.915434 44 H 3.257008 3.977055 4.042848 10.887032 4.123921 45 H 2.506018 4.191962 2.732087 9.123922 3.743139 46 H 5.632524 6.883349 3.003752 9.653016 6.621452 47 H 6.648072 7.870443 3.484915 10.568724 7.722407 48 H 6.080113 6.861264 4.186273 11.334093 6.941830 11 12 13 14 15 11 C 0.000000 12 C 2.524908 0.000000 13 C 3.337183 1.553664 0.000000 14 C 4.761938 2.550859 1.564228 0.000000 15 C 5.833862 3.921566 2.559158 1.535419 0.000000 16 C 5.437573 2.966285 2.521763 1.506240 2.487744 17 C 7.212497 4.770496 4.811631 3.916976 4.686469 18 C 6.652735 4.352509 4.260340 3.669783 4.361235 19 C 10.306404 8.898520 8.901589 8.913873 9.277640 20 C 7.350740 5.317510 5.267397 4.932844 5.495853 21 C 8.318566 6.335459 6.496504 6.138608 6.788309 22 C 9.187420 7.409364 7.560409 7.335521 7.902869 23 C 9.190715 7.607544 7.598160 7.531480 7.942846 24 C 8.322361 6.784349 6.580540 6.591666 6.877886 25 C 7.359608 5.597417 5.331611 5.231840 5.567138 26 C 3.216720 2.511640 1.526220 2.538023 3.005938 27 C 3.582465 3.564394 2.532166 3.629862 3.685222 28 C 4.221141 4.699323 3.806089 4.780547 4.691029 29 C 4.542467 5.060496 4.349805 5.134307 5.133652 30 C 4.254003 4.381355 3.848784 4.428217 4.667152 31 C 3.598163 3.107459 2.563106 3.124974 3.630954 32 H 3.129293 4.455582 5.201396 6.627369 7.606702 33 H 1.080593 2.859664 3.522789 4.816633 5.830976 34 H 4.316200 2.638483 1.924969 2.509072 3.100374 35 H 4.889732 2.755104 2.167058 1.092497 2.155542 36 H 8.137810 5.728684 5.870632 4.953838 5.686616 37 H 8.556847 6.480127 6.781996 6.302999 7.068782 38 H 10.015504 8.261189 8.516541 8.265586 8.884483 39 H 8.575181 7.250158 6.927385 7.067964 7.214929 40 H 6.825608 5.131646 4.628298 4.609054 4.786555 41 H 3.869087 3.801178 2.722643 3.871662 3.835084 42 H 5.366122 6.104775 5.432612 6.186517 6.102667 43 H 4.919724 5.064447 4.697835 5.102226 5.380716 44 H 2.747798 1.090792 2.189157 2.815245 4.232935 45 H 3.311969 1.090536 2.180822 2.756921 4.193093 46 H 6.000554 4.214464 2.776424 2.167729 1.091826 47 H 6.795977 4.718179 3.511351 2.173160 1.092572 48 H 5.799737 4.243597 2.823136 2.173485 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614886 5.704077 0.000000 20 C 3.596227 2.537582 1.474789 4.229387 0.000000 21 C 4.717066 3.035822 2.503708 3.720415 1.399738 22 C 5.972938 4.412266 3.775658 2.453942 2.420692 23 C 6.317286 5.203653 4.268072 1.436018 2.793371 24 C 5.537502 4.938157 3.764325 2.455150 2.420291 25 C 4.154661 3.755661 2.486407 3.722002 1.399277 26 C 3.866628 6.242959 5.753337 10.277073 6.758114 27 C 4.884594 7.245711 6.565027 10.525013 7.378989 28 C 6.140568 8.538872 7.918991 11.862988 8.760877 29 C 6.585634 8.989738 8.556240 12.902991 9.549135 30 C 5.872475 8.208185 7.956053 12.710559 9.084784 31 C 4.525193 6.841838 6.597658 11.464514 7.750389 32 H 6.781965 7.970099 7.065832 8.832614 7.136555 33 H 5.700795 7.615724 7.189112 11.217948 8.038353 34 H 2.479568 4.222732 3.202963 7.086540 3.794582 35 H 2.119706 4.264308 4.328190 9.793878 5.699116 36 H 3.490782 1.079680 2.207597 6.609803 2.938253 37 H 4.822498 2.754689 2.728541 4.585843 2.160122 38 H 6.860709 5.079272 4.649735 2.673198 3.404058 39 H 6.179360 5.874807 4.633353 2.675337 3.403549 40 H 3.775274 4.020601 2.684585 4.596123 2.149597 41 H 4.907691 7.152035 6.296762 9.770721 6.924020 42 H 7.651290 10.057804 9.634461 13.922839 10.621529 43 H 6.514341 8.763221 8.652156 13.598589 9.855768 44 H 3.363172 5.099285 4.955693 9.798684 6.064361 45 H 2.570592 3.919985 3.501821 8.038578 4.420463 46 H 2.772218 4.812152 4.206764 8.592325 5.106037 47 H 2.698623 4.503682 4.416118 9.461871 5.608561 48 H 3.440169 5.717934 5.414122 10.252263 6.540056 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424422 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386191 0.000000 26 C 8.011953 9.051554 9.013243 7.921669 6.717017 27 C 8.691332 9.597304 9.360671 8.157158 7.078621 28 C 10.074563 10.981158 10.722682 9.499517 8.444701 29 C 10.824751 11.831002 11.699902 10.532571 9.396436 30 C 10.294980 11.401247 11.432302 10.358944 9.133973 31 C 8.937225 10.067443 10.157639 9.134205 7.877397 32 H 7.884775 8.316502 8.048779 7.308355 6.822374 33 H 9.037806 9.992735 10.050893 9.161550 8.116377 34 H 5.109505 5.993624 5.834019 4.725299 3.547729 35 H 6.792916 8.061741 8.388265 7.536502 6.163629 36 H 2.942317 4.260859 5.270820 5.277688 4.278147 37 H 1.084626 2.134055 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143580 1.083584 41 H 8.255232 9.046323 8.677651 7.421543 6.444712 42 H 11.903080 12.898366 12.739659 11.552906 10.438402 43 H 11.018453 12.176876 12.291722 11.265088 10.007484 44 H 7.000005 8.153912 8.478046 7.725992 6.500744 45 H 5.337200 6.428517 6.729894 6.029903 4.854293 46 H 6.465399 7.451310 7.320966 6.159237 4.928383 47 H 6.815493 7.970802 8.111578 7.136339 5.821192 48 H 7.845684 8.947462 8.940105 7.825676 6.543607 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442533 2.786105 2.381854 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393565 1.384121 32 H 5.587382 5.527036 6.319604 7.093020 7.141175 33 H 3.025257 3.484332 3.859402 3.866116 3.446642 34 H 3.197645 3.607280 4.992091 5.876077 5.636048 35 H 2.755053 4.037042 4.995838 5.051324 4.095362 36 H 7.296154 8.320571 9.608494 10.028513 9.202194 37 H 8.305366 9.125044 10.493242 11.128517 10.474540 38 H 10.022006 10.612317 11.996789 12.816253 12.340817 39 H 8.152652 8.204508 9.494798 10.621061 10.588571 40 H 5.913648 6.160950 7.505686 8.506709 8.335249 41 H 2.145113 1.081632 2.146740 3.402985 3.867630 42 H 3.907022 3.403624 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378710 2.163019 1.083473 44 H 2.742770 3.979523 4.913140 4.970642 4.044550 45 H 3.460887 4.470095 5.690307 6.118328 5.426237 46 H 3.332864 3.680634 4.776835 5.483699 5.255692 47 H 4.013060 4.745879 5.672861 5.998130 5.434931 48 H 2.670599 3.206683 3.961765 4.279706 3.886850 31 32 33 34 35 31 C 0.000000 32 H 6.437143 0.000000 33 H 2.993321 4.160338 0.000000 34 H 4.436632 4.958371 4.884183 0.000000 35 H 2.819592 7.126021 4.741561 3.508685 0.000000 36 H 7.838538 8.779258 8.548218 5.261736 5.209638 37 H 9.095387 8.337789 9.212666 5.638243 6.803807 38 H 10.992793 9.058376 10.826741 7.013408 8.929187 39 H 9.439356 7.363515 9.437628 5.010001 8.075414 40 H 7.136073 6.478657 7.539104 2.774344 5.623985 41 H 3.366608 5.173964 4.051452 3.164302 4.520064 42 H 3.386842 7.856809 4.628282 6.928966 6.059277 43 H 2.135004 7.936403 3.983332 6.557895 4.567537 44 H 2.810596 5.157993 2.719126 3.625196 2.574298 45 H 4.109547 4.589603 3.806416 2.529280 3.066528 46 H 4.262939 7.368021 6.152757 2.669515 3.060922 47 H 4.439510 8.573531 6.761630 3.917010 2.516635 48 H 3.085157 7.837750 5.633650 3.761342 2.474300 36 37 38 39 40 36 H 0.000000 37 H 2.338057 0.000000 38 H 4.727831 2.459738 0.000000 39 H 6.288205 4.955478 4.299762 0.000000 40 H 4.743349 4.295831 4.955541 2.474402 0.000000 41 H 8.227746 8.800682 10.083612 7.366349 5.482515 42 H 11.092605 12.211653 13.887973 11.601034 9.529117 43 H 9.707703 11.113875 13.084421 11.547467 9.250660 44 H 5.989793 6.999224 8.949865 8.252412 6.082203 45 H 4.826041 5.437010 7.240123 6.607473 4.563401 46 H 5.823492 6.903858 8.479476 6.379706 4.038522 47 H 5.396107 7.008616 8.906636 7.546203 5.147692 48 H 6.715945 8.127129 9.938877 8.087277 5.699935 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461284 5.967134 4.524957 0.000000 45 H 4.538951 7.173222 6.080800 1.773295 0.000000 46 H 3.519316 6.444917 6.090741 4.761702 4.402391 47 H 4.913836 6.919143 6.016437 4.918355 4.848097 48 H 3.562818 5.182203 4.586545 4.428905 4.752027 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327051 0.0729529 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5773319704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5348808986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.000015 0.000007 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3662 3660. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2912 1510. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 0.000000330 0.000000047 2 9 0.000000316 0.000001018 0.000000648 3 9 -0.000000223 0.000000755 -0.000000104 4 8 -0.000000139 -0.000000154 -0.000000113 5 7 0.000000721 0.000000204 0.000000295 6 7 0.000000621 -0.000000659 0.000000155 7 7 0.000000969 -0.000000548 0.000000261 8 7 -0.000000352 0.000000186 -0.000000011 9 7 -0.000000209 -0.000002025 -0.000001325 10 6 0.000000368 -0.000000374 0.000000908 11 6 0.000000331 0.000000118 0.000001039 12 6 0.000000063 -0.000000114 0.000000605 13 6 -0.000000103 0.000000790 -0.000000066 14 6 -0.000000235 0.000000444 0.000000192 15 6 -0.000000300 0.000001012 0.000000009 16 6 0.000000252 0.000000225 0.000000077 17 6 -0.000000120 -0.000000125 -0.000000137 18 6 0.000000091 -0.000000293 -0.000000371 19 6 -0.000000157 -0.000001927 -0.000001062 20 6 0.000000011 -0.000000762 -0.000000326 21 6 0.000000006 -0.000000959 -0.000000522 22 6 0.000000311 -0.000001486 -0.000000714 23 6 -0.000000304 -0.000001285 -0.000000961 24 6 -0.000000223 -0.000001163 -0.000000636 25 6 -0.000000348 -0.000000766 -0.000000673 26 6 -0.000000110 0.000000576 0.000000454 27 6 -0.000000081 0.000000566 -0.000000020 28 6 -0.000000422 0.000000863 0.000000515 29 6 -0.000000034 0.000001183 0.000000328 30 6 0.000000047 0.000001271 0.000000727 31 6 -0.000000096 0.000001078 0.000000739 32 1 0.000000747 -0.000000833 0.000000301 33 1 0.000000583 0.000000325 0.000000771 34 1 -0.000000060 -0.000000074 -0.000000203 35 1 -0.000000117 0.000000830 0.000000302 36 1 0.000000108 -0.000000215 -0.000000018 37 1 0.000000134 -0.000000864 -0.000000258 38 1 0.000000126 -0.000001541 -0.000000642 39 1 -0.000000411 -0.000001199 -0.000001056 40 1 -0.000000364 -0.000000539 -0.000000692 41 1 -0.000000280 0.000000333 -0.000000156 42 1 -0.000000194 0.000001400 0.000000549 43 1 0.000000121 0.000001518 0.000000846 44 1 0.000000481 0.000000453 0.000000588 45 1 0.000000438 0.000000002 0.000000424 46 1 -0.000000628 0.000000539 -0.000000408 47 1 -0.000000658 0.000000879 -0.000000206 48 1 -0.000000522 0.000001007 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000652 RMS 0.000000125 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 2.18D-11 DEPred=-1.07D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00105 0.00281 0.00318 0.00449 0.00738 Eigenvalues --- 0.00907 0.01170 0.01380 0.01619 0.01701 Eigenvalues --- 0.01830 0.01968 0.02047 0.02105 0.02129 Eigenvalues --- 0.02158 0.02166 0.02191 0.02202 0.02212 Eigenvalues --- 0.02214 0.02218 0.02232 0.02240 0.02246 Eigenvalues --- 0.02270 0.02274 0.02290 0.02388 0.02462 Eigenvalues --- 0.02489 0.02719 0.02995 0.03764 0.04340 Eigenvalues --- 0.04592 0.05132 0.05448 0.05546 0.05623 Eigenvalues --- 0.05655 0.05912 0.06255 0.06453 0.06742 Eigenvalues --- 0.07702 0.08158 0.09050 0.09530 0.12682 Eigenvalues --- 0.15008 0.15441 0.15744 0.15920 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16023 0.16054 0.16194 0.17228 0.17557 Eigenvalues --- 0.18953 0.19395 0.21493 0.21841 0.22032 Eigenvalues --- 0.22720 0.22968 0.23514 0.23705 0.24034 Eigenvalues --- 0.24521 0.24651 0.24840 0.24968 0.25004 Eigenvalues --- 0.25046 0.25233 0.25476 0.25904 0.26577 Eigenvalues --- 0.27484 0.29058 0.29948 0.30178 0.31078 Eigenvalues --- 0.32387 0.33051 0.34159 0.34493 0.34583 Eigenvalues --- 0.34627 0.34803 0.34902 0.35094 0.35415 Eigenvalues --- 0.35505 0.35519 0.35563 0.35574 0.35604 Eigenvalues --- 0.35682 0.35912 0.36011 0.36200 0.36718 Eigenvalues --- 0.37875 0.40042 0.40574 0.42033 0.42497 Eigenvalues --- 0.42841 0.43549 0.44919 0.45856 0.46735 Eigenvalues --- 0.46883 0.47034 0.47295 0.47685 0.47764 Eigenvalues --- 0.48055 0.48504 0.49432 0.50325 0.52068 Eigenvalues --- 0.52888 0.53269 0.54023 0.55642 0.59474 Eigenvalues --- 0.64283 0.68056 1.28647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.01021994D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.29519 0.53615 0.13402 0.02880 0.00584 Iteration 1 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 0.00000 0.00000 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64420 0.00000 0.00000 0.00000 0.00000 2.64420 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61768 0.00000 0.00000 0.00000 0.00000 2.61768 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61561 0.00000 0.00000 0.00000 0.00000 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86589 0.00000 0.00000 0.00000 0.00000 1.86589 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A5 2.26012 0.00000 0.00000 0.00000 0.00000 2.26012 A6 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A7 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A8 1.95869 0.00000 0.00000 0.00000 0.00000 1.95869 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 A11 2.15025 0.00000 0.00000 0.00000 0.00000 2.15025 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A17 1.85658 0.00000 0.00000 0.00000 0.00000 1.85658 A18 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A19 1.91793 0.00000 0.00000 0.00000 0.00000 1.91793 A20 1.89838 0.00000 0.00000 0.00000 0.00000 1.89838 A21 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A22 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-0.01446 D70 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D71 3.10257 0.00000 0.00000 0.00000 0.00000 3.10257 D72 -0.02688 0.00000 0.00000 0.00000 0.00000 -0.02688 D73 2.83064 0.00000 0.00000 0.00000 0.00000 2.83063 D74 -0.30993 0.00000 0.00000 0.00000 0.00000 -0.30994 D75 -0.32365 0.00000 0.00000 0.00000 0.00000 -0.32366 D76 2.81896 0.00000 0.00000 0.00000 0.00000 2.81896 D77 3.13005 0.00000 0.00000 0.00000 0.00000 3.13005 D78 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03172 D79 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D80 3.10886 0.00000 0.00000 0.00000 0.00000 3.10886 D81 -3.13365 0.00000 0.00000 0.00000 0.00000 -3.13365 D82 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D83 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D84 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D87 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11439 D88 0.01713 0.00000 0.00000 0.00000 0.00000 0.01713 D89 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D90 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D91 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D96 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D101 -3.10734 0.00000 0.00000 0.00000 0.00000 -3.10734 D102 0.02524 0.00000 0.00000 0.00000 0.00000 0.02524 D103 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D104 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D105 -0.02531 0.00000 0.00000 0.00000 0.00000 -0.02531 D106 3.10552 0.00000 0.00000 0.00000 0.00000 3.10552 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D110 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D111 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D112 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13185 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D116 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D117 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D122 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.769230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989547 7.925647 6.668880 2 9 0 -2.026909 10.803028 2.837058 3 9 0 2.392315 9.501242 -0.017310 4 8 0 1.075135 8.397556 4.448427 5 7 0 1.119740 11.156873 5.091450 6 7 0 2.130788 10.894190 5.949671 7 7 0 2.731802 12.510000 4.484667 8 7 0 -0.506586 7.357911 6.483924 9 7 0 3.781663 4.284416 11.991180 10 6 0 3.068878 11.730124 5.545942 11 6 0 1.499560 12.115144 4.226282 12 6 0 -0.106805 10.393296 5.137323 13 6 0 -0.065821 9.168202 4.182684 14 6 0 -1.361617 8.311125 4.364732 15 6 0 -1.361161 7.093721 3.429085 16 6 0 -1.492947 7.854356 5.794024 17 6 0 -2.206198 7.239649 8.036424 18 6 0 -0.887366 7.011425 7.763729 19 6 0 2.994298 4.749085 11.278127 20 6 0 0.112472 6.436282 8.682716 21 6 0 -0.105115 6.411608 10.065218 22 6 0 0.834164 5.856797 10.919479 23 6 0 2.017052 5.323036 10.396244 24 6 0 2.250148 5.351795 9.017432 25 6 0 1.301875 5.905411 8.171373 26 6 0 0.051383 9.656434 2.741421 27 6 0 1.177145 9.340404 1.983311 28 6 0 1.296374 9.820572 0.689098 29 6 0 0.328568 10.617975 0.100599 30 6 0 -0.800131 10.940088 0.845868 31 6 0 -0.917285 10.458274 2.138122 32 1 0 4.029220 11.783866 6.038338 33 1 0 0.854204 12.487441 3.443600 34 1 0 0.936670 7.976378 5.314087 35 1 0 -2.220454 8.943209 4.127203 36 1 0 -2.754136 7.026736 8.942040 37 1 0 -1.006542 6.845162 10.484590 38 1 0 0.661170 5.842941 11.989450 39 1 0 3.168700 4.939929 8.615311 40 1 0 1.476764 5.925040 7.102176 41 1 0 1.956956 8.727252 2.414432 42 1 0 0.457952 10.976743 -0.913207 43 1 0 -1.589089 11.560228 0.437352 44 1 0 -0.944060 11.045910 4.886471 45 1 0 -0.220982 10.056626 6.168286 46 1 0 -0.475023 6.482308 3.610792 47 1 0 -2.251600 6.483268 3.596951 48 1 0 -1.354986 7.414312 2.384905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887623 0.000000 3 F 8.726516 5.419557 0.000000 4 O 4.655616 4.243287 4.784965 0.000000 5 N 5.460343 3.887015 5.519057 2.833601 0.000000 6 N 5.962159 5.194527 6.132989 3.098599 1.351948 7 N 7.649897 5.317301 5.425466 4.433740 2.190407 8 N 2.553748 5.242122 7.433945 2.779560 4.360737 9 N 9.350653 12.650286 13.166221 9.007570 10.095680 10 C 7.241516 5.845049 6.031204 4.035537 2.081903 11 C 6.608348 4.010932 5.063356 3.748326 1.345757 12 C 4.092086 3.024218 5.797551 2.419616 1.445533 13 C 4.034016 2.886041 4.877838 1.402247 2.487211 14 C 2.847428 2.997662 5.891577 2.439721 3.844935 15 C 3.720217 3.814797 5.635812 2.945265 5.042572 16 C 1.735013 4.209920 7.181858 2.949702 4.269233 17 C 1.718838 6.305808 9.545876 4.998161 5.922784 18 C 2.540406 6.320355 8.803412 4.094386 5.324874 19 C 8.194029 11.537521 12.269160 7.977426 9.102126 20 C 3.987012 7.603758 9.501690 4.764716 6.016291 21 C 4.706100 8.673186 10.836991 6.073329 6.982563 22 C 6.080173 9.898306 11.632848 6.956150 7.882783 23 C 6.762608 10.174734 11.226769 6.761391 7.935973 24 C 6.292441 9.284728 9.943071 5.615435 7.098597 25 C 4.975455 7.970092 9.009639 4.485814 6.090727 26 C 5.260020 2.375525 3.621415 2.355146 2.985856 27 C 6.427863 3.624101 2.346272 2.641243 3.600469 28 C 7.597214 4.077151 1.342412 4.025727 4.604085 29 C 7.835869 3.615345 2.349478 4.938748 5.081826 30 C 6.912877 2.342778 3.606530 4.791610 4.664533 31 C 5.588939 1.355961 4.063896 3.681550 3.655086 32 H 8.034086 6.920039 6.675381 4.766710 3.123266 33 H 6.781359 3.392043 4.822972 4.217303 2.134556 34 H 4.153700 4.786274 5.733053 0.972589 3.193529 35 H 2.843775 2.271753 6.226237 3.355865 4.121525 36 H 2.455751 7.215264 10.624457 6.060942 6.847772 37 H 4.433892 8.671251 11.353276 6.571040 7.224810 38 H 6.780403 10.751488 12.670529 7.972732 8.719551 39 H 7.115273 9.734397 9.794411 5.805266 7.434126 40 H 4.913055 7.366255 8.019634 3.649250 5.616276 41 H 6.573492 4.512055 2.588815 2.241304 3.710851 42 H 8.870315 4.502133 2.592584 5.981659 6.043700 43 H 7.348702 2.554140 4.505299 5.761017 5.400100 44 H 4.134857 2.330589 6.128985 3.358990 2.076921 45 H 3.529394 3.862068 6.737905 2.718519 2.041483 46 H 4.214021 4.655710 5.522563 2.602460 5.156275 47 H 3.473007 4.391839 6.613395 3.931499 5.953322 48 H 4.613642 3.484152 4.916114 3.336223 5.239887 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443696 6.405326 0.000000 9 N 9.105730 11.185266 7.626618 0.000000 10 C 1.319771 1.359460 5.725382 9.873587 0.000000 11 C 2.204370 1.319505 5.634965 11.261524 2.086265 12 C 2.432617 3.600567 3.344656 9.970654 3.469732 13 C 3.305505 4.368696 2.960934 9.981337 4.271797 14 C 4.623975 5.865237 2.476019 10.041435 5.719623 15 C 5.743747 6.870421 3.183102 10.375466 6.752967 16 C 4.732469 6.421677 1.302048 8.886547 5.991107 17 C 6.043149 8.048317 2.304977 7.760668 7.361609 18 C 5.241748 7.354247 1.379473 6.863508 6.544965 19 C 8.179267 10.317549 6.484331 1.159441 9.033184 20 C 5.605005 7.834192 2.463193 5.388823 6.826746 21 C 6.483096 8.739624 3.725901 4.831284 7.667118 22 C 7.194133 9.448436 4.870842 3.508371 8.268302 23 C 7.129005 9.333277 5.080917 2.595458 8.104477 24 C 6.335893 8.486333 4.247675 3.511127 7.307848 25 C 5.523674 7.697863 2.868410 4.834034 6.628912 26 C 4.018560 4.285603 4.427286 11.328353 4.612028 27 C 4.365283 4.326671 5.198148 11.511037 4.688470 28 C 5.433463 4.868246 6.549456 12.828200 5.511541 29 C 6.126657 5.345591 7.216116 13.907686 6.196606 30 C 5.885677 5.308487 6.686242 13.766218 6.138736 31 C 4.899865 4.799134 5.354149 12.541107 5.396326 32 H 2.098435 2.150456 6.353043 9.578066 1.080555 33 H 3.232415 2.147022 6.116159 12.203309 3.146132 34 H 3.216133 4.946126 1.958063 8.142981 4.323271 35 H 5.104999 6.113478 3.317325 10.934892 6.144652 36 H 6.911871 8.945942 3.347162 7.715843 8.219662 37 H 6.841269 9.058956 4.064258 5.635081 8.053704 38 H 8.009609 10.249827 5.828345 3.488048 9.053993 39 H 6.605765 8.634760 4.888474 3.493123 7.452365 40 H 5.142808 7.196400 2.523694 5.648589 6.217370 41 H 4.150151 4.381261 4.950243 10.713657 4.478835 42 H 7.064296 6.054611 8.291190 14.911656 7.007504 43 H 6.683319 5.996076 7.442602 14.672196 6.915432 44 H 3.257009 3.977055 4.042843 10.887018 4.123921 45 H 2.506018 4.191962 2.732079 9.123906 3.743138 46 H 5.632522 6.883346 3.003759 9.653031 6.621451 47 H 6.648071 7.870441 3.484924 10.568741 7.722406 48 H 6.080109 6.861259 4.186278 11.334104 6.941827 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337183 1.553664 0.000000 14 C 4.761939 2.550859 1.564228 0.000000 15 C 5.833862 3.921567 2.559158 1.535419 0.000000 16 C 5.437575 2.966287 2.521763 1.506240 2.487744 17 C 7.212508 4.770506 4.811635 3.916975 4.686465 18 C 6.652736 4.352509 4.260341 3.669784 4.361237 19 C 10.306386 8.898508 8.901586 8.913874 9.277651 20 C 7.350734 5.317505 5.267396 4.932845 5.495858 21 C 8.318563 6.335456 6.496504 6.138608 6.788313 22 C 9.187412 7.409357 7.560408 7.335522 7.902875 23 C 9.190700 7.607533 7.598157 7.531482 7.942856 24 C 8.322343 6.784336 6.580536 6.591669 6.877898 25 C 7.359593 5.597406 5.331607 5.231842 5.567148 26 C 3.216719 2.511640 1.526220 2.538023 3.005937 27 C 3.582464 3.564393 2.532165 3.629861 3.685220 28 C 4.221139 4.699322 3.806088 4.780547 4.691027 29 C 4.542466 5.060496 4.349805 5.134307 5.133651 30 C 4.254002 4.381354 3.848783 4.428218 4.667152 31 C 3.598162 3.107459 2.563106 3.124975 3.630954 32 H 3.129293 4.455582 5.201395 6.627368 7.606699 33 H 1.080593 2.859664 3.522789 4.816633 5.830975 34 H 4.316196 2.638481 1.924969 2.509074 3.100378 35 H 4.889734 2.755106 2.167058 1.092497 2.155541 36 H 8.137825 5.728696 5.870637 4.953838 5.686610 37 H 8.556850 6.480127 6.781997 6.302998 7.068782 38 H 10.015498 8.261184 8.516541 8.265586 8.884488 39 H 8.575157 7.250142 6.927380 7.067967 7.214943 40 H 6.825590 5.131633 4.628293 4.609057 4.786568 41 H 3.869086 3.801178 2.722642 3.871661 3.835081 42 H 5.366121 6.104775 5.432612 6.186517 6.102666 43 H 4.919723 5.064447 4.697835 5.102228 5.380716 44 H 2.747797 1.090792 2.189157 2.815246 4.232936 45 H 3.311969 1.090536 2.180822 2.756923 4.193094 46 H 6.000554 4.214465 2.776425 2.167729 1.091826 47 H 6.795976 4.718179 3.511351 2.173160 1.092572 48 H 5.799735 4.243596 2.823134 2.173484 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614885 5.704077 0.000000 20 C 3.596227 2.537582 1.474789 4.229387 0.000000 21 C 4.717065 3.035822 2.503708 3.720415 1.399738 22 C 5.972937 4.412266 3.775658 2.453942 2.420692 23 C 6.317286 5.203652 4.268072 1.436018 2.793371 24 C 5.537502 4.938157 3.764325 2.455150 2.420291 25 C 4.154661 3.755660 2.486407 3.722003 1.399277 26 C 3.866629 6.242962 5.753338 10.277070 6.758113 27 C 4.884594 7.245712 6.565027 10.525011 7.378989 28 C 6.140568 8.538874 7.918991 11.862987 8.760877 29 C 6.585635 8.989740 8.556240 12.902989 9.549135 30 C 5.872476 8.208189 7.956054 12.710556 9.084784 31 C 4.525194 6.841842 6.597659 11.464511 7.750389 32 H 6.781966 7.970112 7.065832 8.832587 7.136547 33 H 5.700797 7.615735 7.189112 11.217931 8.038348 34 H 2.479570 4.222737 3.202966 7.086539 3.794583 35 H 2.119706 4.264308 4.328190 9.793877 5.699116 36 H 3.490782 1.079680 2.207596 6.609803 2.938252 37 H 4.822497 2.754689 2.728540 4.585844 2.160122 38 H 6.860708 5.079273 4.649735 2.673198 3.404058 39 H 6.179361 5.874806 4.633353 2.675337 3.403549 40 H 3.775276 4.020600 2.684585 4.596123 2.149597 41 H 4.907689 7.152035 6.296762 9.770721 6.924020 42 H 7.651291 10.057806 9.634461 13.922838 10.621529 43 H 6.514343 8.763225 8.652157 13.598585 9.855768 44 H 3.363175 5.099296 4.955694 9.798671 6.064356 45 H 2.570595 3.919998 3.501822 8.038563 4.420457 46 H 2.772217 4.812146 4.206766 8.592338 5.106044 47 H 2.698624 4.503676 4.416121 9.461887 5.608570 48 H 3.440169 5.717930 5.414123 10.252273 6.540061 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424422 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386191 0.000000 26 C 8.011953 9.051553 9.013241 7.921666 6.717014 27 C 8.691333 9.597304 9.360670 8.157156 7.078619 28 C 10.074564 10.981158 10.722681 9.499515 8.444700 29 C 10.824751 11.831001 11.699900 10.532569 9.396434 30 C 10.294979 11.401245 11.432300 10.358942 9.133971 31 C 8.937224 10.067442 10.157636 9.134202 7.877395 32 H 7.884773 8.316493 8.048757 7.308326 6.822351 33 H 9.037803 9.992728 10.050879 9.161534 8.116364 34 H 5.109508 5.993626 5.834019 4.725296 3.547727 35 H 6.792914 8.061739 8.388264 7.536502 6.163629 36 H 2.942317 4.260859 5.270819 5.277686 4.278145 37 H 1.084626 2.134056 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143580 1.083584 41 H 8.255233 9.046325 8.677651 7.421541 6.444710 42 H 11.903081 12.898365 12.739658 11.552904 10.438401 43 H 11.018452 12.176874 12.291719 11.265086 10.007483 44 H 7.000002 8.153905 8.478035 7.725979 6.500734 45 H 5.337196 6.428509 6.729881 6.029888 4.854280 46 H 6.465404 7.451318 7.320978 6.159251 4.928396 47 H 6.815499 7.970811 8.111592 7.136357 5.821207 48 H 7.845687 8.947467 8.940113 7.825687 6.543616 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442533 2.786105 2.381854 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393565 1.384121 32 H 5.587380 5.527032 6.319600 7.093016 7.141172 33 H 3.025256 3.484332 3.859402 3.866115 3.446641 34 H 3.197644 3.607279 4.992089 5.876076 5.636048 35 H 2.755054 4.037042 4.995839 5.051326 4.095364 36 H 7.296158 8.320573 9.608496 10.028516 9.202199 37 H 8.305367 9.125046 10.493243 11.128517 10.474540 38 H 10.022006 10.612318 11.996790 12.816253 12.340816 39 H 8.152648 8.204505 9.494795 10.621058 10.588568 40 H 5.913645 6.160947 7.505683 8.506707 8.335247 41 H 2.145113 1.081632 2.146740 3.402984 3.867630 42 H 3.907022 3.403624 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378710 2.163019 1.083473 44 H 2.742770 3.979522 4.913139 4.970641 4.044550 45 H 3.460887 4.470094 5.690306 6.118328 5.426237 46 H 3.332864 3.680634 4.776834 5.483699 5.255692 47 H 4.013059 4.745877 5.672859 5.998128 5.434930 48 H 2.670597 3.206680 3.961762 4.279704 3.886849 31 32 33 34 35 31 C 0.000000 32 H 6.437142 0.000000 33 H 2.993320 4.160338 0.000000 34 H 4.436632 4.958363 4.884179 0.000000 35 H 2.819595 7.126022 4.741563 3.508687 0.000000 36 H 7.838544 8.779276 8.548232 5.261741 5.209639 37 H 9.095387 8.337796 9.212667 5.638247 6.803804 38 H 10.992792 9.058371 10.826735 7.013411 8.929184 39 H 9.439353 7.363475 9.437607 5.009996 8.075415 40 H 7.136071 6.478628 7.539089 2.774338 5.623986 41 H 3.366608 5.173960 4.051453 3.164300 4.520064 42 H 3.386842 7.856805 4.628281 6.928965 6.059279 43 H 2.135005 7.936401 3.983331 6.557895 4.567540 44 H 2.810596 5.157993 2.719125 3.625194 2.574300 45 H 4.109547 4.589603 3.806416 2.529277 3.066529 46 H 4.262940 7.368019 6.152757 2.669520 3.060922 47 H 4.439510 8.573530 6.761629 3.917015 2.516634 48 H 3.085156 7.837745 5.633648 3.761344 2.474300 36 37 38 39 40 36 H 0.000000 37 H 2.338058 0.000000 38 H 4.727832 2.459739 0.000000 39 H 6.288203 4.955478 4.299762 0.000000 40 H 4.743348 4.295830 4.955540 2.474403 0.000000 41 H 8.227746 8.800684 10.083615 7.366345 5.482510 42 H 11.092608 12.211653 13.887972 11.601032 9.529116 43 H 9.707709 11.113874 13.084419 11.547464 9.250659 44 H 5.989806 6.999224 8.949859 8.252397 6.082192 45 H 4.826056 5.437011 7.240116 6.607455 4.563386 46 H 5.823484 6.903860 8.479483 6.379723 4.038537 47 H 5.396098 7.008617 8.906643 7.546224 5.147711 48 H 6.715940 8.127130 9.938882 8.087290 5.699946 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461283 5.967134 4.524958 0.000000 45 H 4.538950 7.173222 6.080801 1.773295 0.000000 46 H 3.519314 6.444917 6.090742 4.761704 4.402393 47 H 4.913834 6.919141 6.016437 4.918356 4.848099 48 H 3.562814 5.182201 4.586545 4.428905 4.752027 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327050 0.0729530 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5774662217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5350151466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.000014 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2380 856. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2358 1321. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000498 0.000000184 2 9 0.000000294 0.000000975 0.000000733 3 9 -0.000000246 0.000000797 -0.000000055 4 8 -0.000000075 -0.000000137 0.000000092 5 7 0.000000605 0.000000100 0.000000351 6 7 0.000000537 -0.000000434 0.000000506 7 7 0.000000635 -0.000000132 0.000000739 8 7 -0.000000302 -0.000000101 -0.000000202 9 7 -0.000000267 -0.000002123 -0.000001362 10 6 0.000000567 -0.000000669 0.000000412 11 6 0.000000617 -0.000000133 0.000000621 12 6 0.000000207 -0.000000065 0.000000500 13 6 -0.000000095 0.000000602 0.000000052 14 6 -0.000000133 0.000000532 0.000000168 15 6 -0.000000463 0.000000917 -0.000000077 16 6 0.000000005 0.000000193 0.000000032 17 6 -0.000000064 0.000000028 -0.000000052 18 6 0.000000023 -0.000000316 -0.000000247 19 6 0.000000006 -0.000001918 -0.000000929 20 6 -0.000000021 -0.000000678 -0.000000408 21 6 0.000000026 -0.000000936 -0.000000476 22 6 0.000000065 -0.000001309 -0.000000663 23 6 -0.000000264 -0.000001356 -0.000000972 24 6 -0.000000295 -0.000001210 -0.000000861 25 6 -0.000000280 -0.000000762 -0.000000688 26 6 -0.000000142 0.000000669 0.000000304 27 6 -0.000000060 0.000000600 -0.000000003 28 6 -0.000000375 0.000000890 0.000000384 29 6 -0.000000063 0.000001182 0.000000347 30 6 0.000000032 0.000001213 0.000000709 31 6 -0.000000064 0.000001042 0.000000637 32 1 0.000000695 -0.000000807 0.000000362 33 1 0.000000616 0.000000324 0.000000771 34 1 -0.000000093 -0.000000057 -0.000000240 35 1 -0.000000080 0.000000852 0.000000306 36 1 0.000000091 -0.000000140 -0.000000010 37 1 0.000000196 -0.000000830 -0.000000227 38 1 0.000000143 -0.000001514 -0.000000604 39 1 -0.000000396 -0.000001293 -0.000001070 40 1 -0.000000361 -0.000000603 -0.000000680 41 1 -0.000000272 0.000000401 -0.000000135 42 1 -0.000000176 0.000001391 0.000000547 43 1 0.000000090 0.000001484 0.000000856 44 1 0.000000447 0.000000434 0.000000607 45 1 0.000000374 -0.000000039 0.000000435 46 1 -0.000000572 0.000000547 -0.000000389 47 1 -0.000000592 0.000000910 -0.000000209 48 1 -0.000000518 0.000000981 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000389 RMS 0.000000091 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 9.23D-11 DEPred=-1.77D-11 R=-5.22D+00 Trust test=-5.22D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00045 0.00286 0.00393 0.00417 0.00710 Eigenvalues --- 0.00846 0.01043 0.01361 0.01617 0.01695 Eigenvalues --- 0.01832 0.01972 0.02039 0.02105 0.02136 Eigenvalues --- 0.02156 0.02169 0.02185 0.02198 0.02212 Eigenvalues --- 0.02216 0.02219 0.02235 0.02243 0.02248 Eigenvalues --- 0.02270 0.02275 0.02294 0.02378 0.02429 Eigenvalues --- 0.02489 0.02925 0.03149 0.03660 0.04496 Eigenvalues --- 0.04848 0.05267 0.05405 0.05535 0.05628 Eigenvalues --- 0.05902 0.06184 0.06322 0.06623 0.06904 Eigenvalues --- 0.08138 0.08235 0.09563 0.09995 0.12902 Eigenvalues --- 0.13905 0.15604 0.15773 0.15933 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16022 0.16064 0.16193 0.17232 0.17863 Eigenvalues --- 0.18871 0.19423 0.21252 0.22013 0.22187 Eigenvalues --- 0.22780 0.22979 0.23511 0.24008 0.24334 Eigenvalues --- 0.24506 0.24668 0.24980 0.24994 0.25035 Eigenvalues --- 0.25229 0.25475 0.25904 0.26463 0.27158 Eigenvalues --- 0.28892 0.29020 0.29806 0.30174 0.30901 Eigenvalues --- 0.32667 0.33032 0.34264 0.34429 0.34581 Eigenvalues --- 0.34635 0.34814 0.34917 0.35254 0.35416 Eigenvalues --- 0.35499 0.35506 0.35566 0.35579 0.35610 Eigenvalues --- 0.35706 0.35911 0.36036 0.36162 0.37023 Eigenvalues --- 0.37921 0.39881 0.40687 0.42074 0.42553 Eigenvalues --- 0.42910 0.43620 0.44623 0.45855 0.46717 Eigenvalues --- 0.46923 0.47041 0.47226 0.47684 0.47865 Eigenvalues --- 0.48065 0.48566 0.48904 0.50827 0.52193 Eigenvalues --- 0.52902 0.53343 0.54046 0.55680 0.59530 Eigenvalues --- 0.64250 0.68338 1.28860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.77720197D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.63559 0.39272 0.12507 -0.02183 -0.13154 Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 0.00000 0.00000 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64420 0.00000 0.00000 0.00000 0.00000 2.64420 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61768 0.00000 0.00000 0.00000 0.00000 2.61769 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61561 0.00000 0.00000 0.00000 0.00000 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86589 0.00000 0.00000 0.00000 0.00000 1.86589 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A5 2.26012 0.00000 0.00000 0.00000 0.00000 2.26012 A6 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A7 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A8 1.95869 0.00000 0.00000 0.00000 0.00000 1.95868 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 A11 2.15025 0.00000 0.00000 0.00000 0.00000 2.15025 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A17 1.85658 0.00000 0.00000 0.00000 0.00000 1.85658 A18 1.92912 0.00000 0.00000 0.00000 0.00000 1.92913 A19 1.91793 0.00000 0.00000 0.00000 0.00000 1.91793 A20 1.89838 0.00000 0.00000 0.00000 0.00000 1.89838 A21 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A22 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A25 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A26 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A27 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A28 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A31 1.90337 0.00000 0.00000 0.00000 0.00000 1.90337 A32 1.88938 0.00000 0.00000 0.00000 0.00000 1.88938 A33 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A34 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A35 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A36 1.89970 0.00000 0.00000 0.00000 0.00000 1.89970 A37 1.89532 0.00000 0.00000 0.00000 0.00000 1.89533 A38 1.89175 0.00000 0.00000 0.00000 0.00000 1.89175 A39 1.98443 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14269 0.00000 0.00000 0.00000 0.00000 2.14269 A41 2.15599 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.004416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989542 7.925660 6.668887 2 9 0 -2.026915 10.803024 2.837048 3 9 0 2.392317 9.501236 -0.017307 4 8 0 1.075134 8.397566 4.448429 5 7 0 1.119736 11.156878 5.091450 6 7 0 2.130768 10.894210 5.949693 7 7 0 2.731811 12.509992 4.484671 8 7 0 -0.506584 7.357914 6.483925 9 7 0 3.781662 4.284397 11.991171 10 6 0 3.068867 11.730136 5.545967 11 6 0 1.499572 12.115135 4.226272 12 6 0 -0.106811 10.393305 5.137319 13 6 0 -0.065824 9.168207 4.182683 14 6 0 -1.361618 8.311128 4.364734 15 6 0 -1.361160 7.093721 3.429089 16 6 0 -1.492944 7.854362 5.794026 17 6 0 -2.206192 7.239662 8.036429 18 6 0 -0.887362 7.011431 7.763731 19 6 0 2.994299 4.749070 11.278120 20 6 0 0.112475 6.436283 8.682716 21 6 0 -0.105111 6.411603 10.065218 22 6 0 0.834167 5.856787 10.919476 23 6 0 2.017054 5.323027 10.396240 24 6 0 2.250150 5.351791 9.017427 25 6 0 1.301878 5.905412 8.171371 26 6 0 0.051380 9.656434 2.741419 27 6 0 1.177143 9.340404 1.983312 28 6 0 1.296375 9.820566 0.689097 29 6 0 0.328567 10.617965 0.100594 30 6 0 -0.800133 10.940079 0.845859 31 6 0 -0.917289 10.458270 2.138115 32 1 0 4.029200 11.783886 6.038380 33 1 0 0.854230 12.487416 3.443571 34 1 0 0.936667 7.976386 5.314088 35 1 0 -2.220456 8.943208 4.127205 36 1 0 -2.754129 7.026753 8.942047 37 1 0 -1.006538 6.845157 10.484591 38 1 0 0.661172 5.842926 11.989447 39 1 0 3.168701 4.939926 8.615305 40 1 0 1.476766 5.925045 7.102174 41 1 0 1.956955 8.727254 2.414436 42 1 0 0.457952 10.976730 -0.913214 43 1 0 -1.589092 11.560216 0.437339 44 1 0 -0.944065 11.045920 4.886462 45 1 0 -0.220991 10.056637 6.168282 46 1 0 -0.475021 6.482309 3.610797 47 1 0 -2.251599 6.483268 3.596956 48 1 0 -1.354985 7.414311 2.384909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887624 0.000000 3 F 8.726513 5.419557 0.000000 4 O 4.655612 4.243287 4.784962 0.000000 5 N 5.460334 3.887024 5.519059 2.833596 0.000000 6 N 5.962140 5.194536 6.133015 3.098611 1.351947 7 N 7.649887 5.317318 5.425465 4.433727 2.190407 8 N 2.553748 5.242128 7.433941 2.779559 4.360737 9 N 9.350653 12.650298 13.166216 9.007575 10.095692 10 C 7.241499 5.845063 6.031230 4.035540 2.081903 11 C 6.608344 4.010946 5.063341 3.748309 1.345758 12 C 4.092079 3.024221 5.797551 2.419615 1.445533 13 C 4.034012 2.886042 4.877836 1.402246 2.487212 14 C 2.847427 2.997664 5.891576 2.439720 3.844935 15 C 3.720220 3.814796 5.635811 2.945266 5.042572 16 C 1.735013 4.209923 7.181855 2.949700 4.269230 17 C 1.718838 6.305811 9.545872 4.998158 5.922777 18 C 2.540406 6.320361 8.803407 4.094385 5.324872 19 C 8.194029 11.537532 12.269154 7.977430 9.102136 20 C 3.987012 7.603766 9.501685 4.764717 6.016293 21 C 4.706100 8.673198 10.836988 6.073331 6.982568 22 C 6.080172 9.898318 11.632845 6.956153 7.882791 23 C 6.762608 10.174745 11.226763 6.761394 7.935981 24 C 6.292442 9.284735 9.943064 5.615438 7.098603 25 C 4.975455 7.970098 9.009632 4.485815 6.090729 26 C 5.260018 2.375525 3.621415 2.355145 2.985861 27 C 6.427859 3.624101 2.346272 2.641241 3.600472 28 C 7.597212 4.077152 1.342411 4.025724 4.604089 29 C 7.835868 3.615345 2.349478 4.938746 5.081832 30 C 6.912878 2.342778 3.606531 4.791608 4.664541 31 C 5.588938 1.355961 4.063896 3.681548 3.655094 32 H 8.034064 6.920054 6.675419 4.766719 3.123267 33 H 6.781361 3.392056 4.822931 4.217276 2.134556 34 H 4.153694 4.786275 5.733050 0.972590 3.193527 35 H 2.843773 2.271757 6.226239 3.355865 4.121528 36 H 2.455751 7.215267 10.624453 6.060939 6.847763 37 H 4.433892 8.671263 11.353275 6.571042 7.224815 38 H 6.780403 10.751502 12.670527 7.972735 8.719560 39 H 7.115273 9.734403 9.794402 5.805269 7.434131 40 H 4.913055 7.366258 8.019625 3.649250 5.616276 41 H 6.573488 4.512055 2.588815 2.241302 3.710851 42 H 8.870315 4.502133 2.592585 5.981656 6.043707 43 H 7.348704 2.554140 4.505298 5.761016 5.400110 44 H 4.134856 2.330593 6.128984 3.358990 2.076922 45 H 3.529383 3.862068 6.737904 2.718519 2.041482 46 H 4.214023 4.655710 5.522562 2.602464 5.156276 47 H 3.473013 4.391837 6.613394 3.931500 5.953322 48 H 4.613645 3.484149 4.916114 3.336223 5.239887 6 7 8 9 10 6 N 0.000000 7 N 2.262364 0.000000 8 N 4.443695 6.405320 0.000000 9 N 9.105742 11.185265 7.626619 0.000000 10 C 1.319771 1.359460 5.725377 9.873590 0.000000 11 C 2.204369 1.319505 5.634963 11.261529 2.086265 12 C 2.432616 3.600567 3.344663 9.970671 3.469732 13 C 3.305515 4.368694 2.960936 9.981344 4.271804 14 C 4.623978 5.865237 2.476019 10.041436 5.719626 15 C 5.743755 6.870418 3.183099 10.375460 6.752973 16 C 4.732463 6.421671 1.302048 8.886548 5.991100 17 C 6.043130 8.048306 2.304977 7.760668 7.361590 18 C 5.241738 7.354238 1.379473 6.863509 6.544952 19 C 8.179277 10.317546 6.484331 1.159441 9.033185 20 C 5.605001 7.834184 2.463193 5.388823 6.826736 21 C 6.483091 8.739621 3.725902 4.831284 7.667109 22 C 7.194133 9.448434 4.870842 3.508371 8.268296 23 C 7.129010 9.333273 5.080917 2.595458 8.104475 24 C 6.335902 8.486325 4.247675 3.511127 7.307846 25 C 5.523678 7.697853 2.868409 4.834035 6.628907 26 C 4.018578 4.285607 4.427287 11.328358 4.612045 27 C 4.365306 4.326671 5.198146 11.511037 4.688491 28 C 5.433488 4.868251 6.549454 12.828199 5.511567 29 C 6.126679 5.345603 7.216116 13.907688 6.196632 30 C 5.885695 5.308503 6.686244 13.766224 6.138759 31 C 4.899880 4.799147 5.354152 12.541114 5.396344 32 H 2.098435 2.150456 6.353036 9.578065 1.080555 33 H 3.232414 2.147022 6.116156 12.203313 3.146133 34 H 3.216142 4.946115 1.958060 8.142986 4.323272 35 H 5.105001 6.113483 3.317326 10.934895 6.144656 36 H 6.911847 8.945929 3.347162 7.715843 8.219638 37 H 6.841259 9.058955 4.064260 5.635081 8.053693 38 H 8.009608 10.249829 5.828346 3.488048 9.053987 39 H 6.605777 8.634751 4.888473 3.493124 7.452367 40 H 5.142813 7.196387 2.523692 5.648590 6.217366 41 H 4.150176 4.381254 4.950238 10.713655 4.478855 42 H 7.064320 6.054625 8.291189 14.911657 7.007532 43 H 6.683336 5.996096 7.442605 14.672204 6.915456 44 H 3.257004 3.977059 4.042854 10.887037 4.123920 45 H 2.506009 4.191961 2.732087 9.123926 3.743133 46 H 5.632535 6.883341 3.003755 9.653022 6.621459 47 H 6.648077 7.870439 3.484921 10.568734 7.722410 48 H 6.080120 6.861258 4.186275 11.334098 6.941837 11 12 13 14 15 11 C 0.000000 12 C 2.524910 0.000000 13 C 3.337177 1.553665 0.000000 14 C 4.761938 2.550860 1.564228 0.000000 15 C 5.833856 3.921568 2.559158 1.535419 0.000000 16 C 5.437572 2.966288 2.521763 1.506240 2.487744 17 C 7.212504 4.770504 4.811634 3.916975 4.686466 18 C 6.652733 4.352514 4.260341 3.669783 4.361236 19 C 10.306390 8.898523 8.901593 8.913875 9.277645 20 C 7.350734 5.317514 5.267399 4.932845 5.495855 21 C 8.318568 6.335468 6.496509 6.138609 6.788310 22 C 9.187418 7.409371 7.560414 7.335523 7.902870 23 C 9.190702 7.607547 7.598162 7.531482 7.942850 24 C 8.322340 6.784348 6.580541 6.591668 6.877892 25 C 7.359588 5.597416 5.331611 5.231841 5.567144 26 C 3.216716 2.511640 1.526219 2.538023 3.005936 27 C 3.582452 3.564393 2.532164 3.629860 3.685218 28 C 4.221130 4.699323 3.806088 4.780548 4.691026 29 C 4.542465 5.060496 4.349804 5.134308 5.133649 30 C 4.254009 4.381356 3.848783 4.428220 4.667150 31 C 3.598169 3.107461 2.563106 3.124976 3.630953 32 H 3.129293 4.455582 5.201404 6.627371 7.606709 33 H 1.080593 2.859664 3.522774 4.816628 5.830961 34 H 4.316184 2.638484 1.924969 2.509072 3.100375 35 H 4.889739 2.755106 2.167058 1.092497 2.155541 36 H 8.137821 5.728693 5.870635 4.953837 5.686612 37 H 8.556858 6.480139 6.782002 6.303000 7.068780 38 H 10.015508 8.261200 8.516548 8.265588 8.884484 39 H 8.575151 7.250153 6.927384 7.067966 7.214936 40 H 6.825579 5.131639 4.628294 4.609055 4.786562 41 H 3.869068 3.801178 2.722641 3.871660 3.835079 42 H 5.366121 6.104775 5.432611 6.186518 6.102665 43 H 4.919736 5.064449 4.697835 5.102230 5.380715 44 H 2.747805 1.090792 2.189159 2.815251 4.232940 45 H 3.311971 1.090536 2.180822 2.756921 4.193093 46 H 6.000546 4.214468 2.776427 2.167730 1.091826 47 H 6.795973 4.718180 3.511351 2.173159 1.092572 48 H 5.799729 4.243595 2.823133 2.173484 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736503 6.614885 5.704077 0.000000 20 C 3.596227 2.537582 1.474789 4.229387 0.000000 21 C 4.717066 3.035821 2.503708 3.720415 1.399738 22 C 5.972938 4.412265 3.775658 2.453942 2.420692 23 C 6.317287 5.203652 4.268072 1.436018 2.793371 24 C 5.537502 4.938157 3.764325 2.455150 2.420291 25 C 4.154661 3.755660 2.486407 3.722003 1.399277 26 C 3.866628 6.242960 5.753338 10.277074 6.758115 27 C 4.884591 7.245709 6.565024 10.525011 7.378987 28 C 6.140567 8.538872 7.918989 11.862986 8.760875 29 C 6.585634 8.989740 8.556240 12.902990 9.549135 30 C 5.872478 8.208190 7.956056 12.710561 9.084787 31 C 4.525196 6.841843 6.597662 11.464518 7.750393 32 H 6.781957 7.970087 7.065815 8.832584 7.136533 33 H 5.700794 7.615737 7.189112 11.217934 8.038349 34 H 2.479565 4.222733 3.202963 7.086543 3.794584 35 H 2.119706 4.264307 4.328190 9.793879 5.699117 36 H 3.490782 1.079680 2.207597 6.609803 2.938253 37 H 4.822498 2.754687 2.728540 4.585844 2.160121 38 H 6.860710 5.079271 4.649736 2.673198 3.404058 39 H 6.179360 5.874807 4.633353 2.675337 3.403549 40 H 3.775274 4.020601 2.684584 4.596123 2.149597 41 H 4.907686 7.152030 6.296757 9.770718 6.924016 42 H 7.651290 10.057805 9.634461 13.922838 10.621529 43 H 6.514346 8.763229 8.652161 13.598593 9.855773 44 H 3.363181 5.099300 4.955703 9.798690 6.064369 45 H 2.570592 3.919993 3.501826 8.038582 4.420469 46 H 2.772217 4.812147 4.206763 8.592330 5.106039 47 H 2.698625 4.503679 4.416120 9.461880 5.608566 48 H 3.440168 5.717931 5.414121 10.252267 6.540058 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424422 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386192 0.000000 26 C 8.011957 9.051557 9.013244 7.921668 6.717015 27 C 8.691332 9.597304 9.360669 8.157153 7.078616 28 C 10.074564 10.981158 10.722679 9.499511 8.444696 29 C 10.824754 11.831004 11.699901 10.532568 9.396432 30 C 10.294986 11.401252 11.432304 10.358943 9.133972 31 C 8.937231 10.067449 10.157642 9.134206 7.877397 32 H 7.884756 8.316480 8.048750 7.308323 6.822345 33 H 9.037812 9.992737 10.050882 9.161528 8.116357 34 H 5.109510 5.993629 5.834022 4.725299 3.547729 35 H 6.792917 8.061741 8.388266 7.536503 6.163629 36 H 2.942315 4.260858 5.270820 5.277688 4.278147 37 H 1.084626 2.134056 3.386265 3.871529 3.400425 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871167 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143581 1.083584 41 H 8.255230 9.046322 8.677647 7.421537 6.444705 42 H 11.903083 12.898368 12.739658 11.552901 10.438398 43 H 11.018461 12.176883 12.291726 11.265089 10.007486 44 H 7.000018 8.153923 8.478053 7.725994 6.500747 45 H 5.337210 6.428526 6.729898 6.029904 4.854293 46 H 6.465399 7.451311 7.320970 6.159243 4.928389 47 H 6.815495 7.970805 8.111585 7.136350 5.821202 48 H 7.845684 8.947463 8.940108 7.825681 6.543611 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428347 1.385219 0.000000 30 C 2.442533 2.786105 2.381854 1.390375 0.000000 31 C 1.394717 2.379125 2.721512 2.393565 1.384121 32 H 5.587401 5.527061 6.319634 7.093049 7.141200 33 H 3.025235 3.484296 3.859366 3.866092 3.446633 34 H 3.197643 3.607276 4.992087 5.876074 5.636046 35 H 2.755056 4.037044 4.995842 5.051329 4.095368 36 H 7.296156 8.320569 9.608494 10.028515 9.202200 37 H 8.305371 9.125047 10.493244 11.128522 10.474548 38 H 10.022012 10.612319 11.996792 12.816258 12.340824 39 H 8.152648 8.204501 9.494789 10.621054 10.588568 40 H 5.913643 6.160941 7.505676 8.506702 8.335245 41 H 2.145113 1.081632 2.146740 3.402984 3.867630 42 H 3.907022 3.403624 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378710 2.163019 1.083473 44 H 2.742771 3.979521 4.913139 4.970641 4.044551 45 H 3.460886 4.470094 5.690307 6.118328 5.426238 46 H 3.332864 3.680633 4.776833 5.483697 5.255691 47 H 4.013058 4.745876 5.672858 5.998126 5.434928 48 H 2.670595 3.206678 3.961761 4.279701 3.886846 31 32 33 34 35 31 C 0.000000 32 H 6.437163 0.000000 33 H 2.993315 4.160339 0.000000 34 H 4.436632 4.958368 4.884160 0.000000 35 H 2.819598 7.126026 4.741568 3.508685 0.000000 36 H 7.838544 8.779245 8.548236 5.261736 5.209637 37 H 9.095395 8.337776 9.212682 5.638248 6.803807 38 H 10.992801 9.058356 10.826750 7.013414 8.929188 39 H 9.439355 7.363477 9.437596 5.010000 8.075415 40 H 7.136070 6.478625 7.539074 2.774339 5.623985 41 H 3.366608 5.173990 4.051413 3.164296 4.520064 42 H 3.386842 7.856842 4.628259 6.928962 6.059282 43 H 2.135005 7.936428 3.983335 6.557894 4.567544 44 H 2.810598 5.157991 2.719138 3.625198 2.574305 45 H 4.109547 4.589596 3.806420 2.529281 3.066526 46 H 4.262940 7.368031 6.152738 2.669519 3.060922 47 H 4.439508 8.573537 6.761619 3.917012 2.516632 48 H 3.085153 7.837760 5.633630 3.761341 2.474300 36 37 38 39 40 36 H 0.000000 37 H 2.338053 0.000000 38 H 4.727830 2.459739 0.000000 39 H 6.288205 4.955478 4.299762 0.000000 40 H 4.743350 4.295830 4.955540 2.474403 0.000000 41 H 8.227741 8.800682 10.083613 7.366340 5.482503 42 H 11.092608 12.211658 13.887977 11.601027 9.529110 43 H 9.707711 11.113885 13.084430 11.547466 9.250657 44 H 5.989808 6.999240 8.949879 8.252410 6.082200 45 H 4.826050 5.437023 7.240134 6.607471 4.563396 46 H 5.823485 6.903855 8.479477 6.379714 4.038531 47 H 5.396102 7.008614 8.906638 7.546217 5.147706 48 H 6.715941 8.127128 9.938878 8.087283 5.699940 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520880 0.000000 44 H 4.461283 5.967133 4.524960 0.000000 45 H 4.538950 7.173222 6.080802 1.773296 0.000000 46 H 3.519313 6.444915 6.090741 4.761709 4.402394 47 H 4.913832 6.919139 6.016435 4.918360 4.848097 48 H 3.562813 5.182198 4.586541 4.428906 4.752024 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773631 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327049 0.0729530 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5772294297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5347783537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= -0.000014 0.000004 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3094 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3137 1528. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 0.000000424 0.000000308 2 9 0.000000494 0.000000866 0.000000753 3 9 0.000000002 0.000000694 -0.000000272 4 8 0.000000191 -0.000000516 0.000000522 5 7 0.000000255 0.000000691 0.000000271 6 7 0.000000958 -0.000000780 0.000000736 7 7 0.000000383 0.000000466 0.000001151 8 7 -0.000000418 0.000000143 -0.000000365 9 7 -0.000000213 -0.000002041 -0.000001312 10 6 0.000000555 -0.000001125 -0.000000126 11 6 0.000000583 -0.000000694 0.000000518 12 6 0.000000404 -0.000000391 0.000000389 13 6 -0.000000404 0.000000907 0.000000224 14 6 0.000000221 0.000000765 0.000000200 15 6 -0.000000796 0.000000965 -0.000000027 16 6 0.000000009 0.000000023 0.000000144 17 6 -0.000000211 -0.000000074 -0.000000257 18 6 0.000000066 -0.000000324 -0.000000015 19 6 -0.000000355 -0.000001839 -0.000001266 20 6 -0.000000150 -0.000000574 -0.000000381 21 6 -0.000000016 -0.000001012 -0.000000505 22 6 0.000000317 -0.000001416 -0.000000776 23 6 -0.000000104 -0.000001389 -0.000000721 24 6 -0.000000497 -0.000001102 -0.000000741 25 6 0.000000029 -0.000000889 -0.000000727 26 6 -0.000000182 0.000000828 0.000000107 27 6 0.000000242 0.000000444 -0.000000287 28 6 -0.000000876 0.000001006 0.000000786 29 6 0.000000055 0.000001210 0.000000127 30 6 0.000000184 0.000001177 0.000000743 31 6 -0.000000357 0.000001186 0.000000692 32 1 0.000000713 -0.000000823 0.000000322 33 1 0.000000709 0.000000491 0.000000841 34 1 -0.000000026 0.000000025 -0.000000370 35 1 -0.000000119 0.000000926 0.000000273 36 1 0.000000127 -0.000000214 0.000000004 37 1 0.000000210 -0.000000840 -0.000000182 38 1 0.000000124 -0.000001477 -0.000000621 39 1 -0.000000388 -0.000001260 -0.000001076 40 1 -0.000000361 -0.000000613 -0.000000673 41 1 -0.000000367 0.000000465 -0.000000139 42 1 -0.000000172 0.000001399 0.000000604 43 1 0.000000058 0.000001525 0.000000918 44 1 0.000000408 0.000000399 0.000000529 45 1 0.000000265 0.000000027 0.000000477 46 1 -0.000000440 0.000000528 -0.000000388 47 1 -0.000000509 0.000000916 -0.000000254 48 1 -0.000000482 0.000000897 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000685 RMS 0.000000142 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.81D-10 DEPred=-1.00D-11 R= 2.79D+01 Trust test= 2.79D+01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00060 0.00288 0.00333 0.00525 0.00749 Eigenvalues --- 0.00864 0.01100 0.01344 0.01570 0.01647 Eigenvalues --- 0.01824 0.01967 0.02050 0.02106 0.02139 Eigenvalues --- 0.02160 0.02164 0.02183 0.02198 0.02212 Eigenvalues --- 0.02218 0.02225 0.02237 0.02244 0.02251 Eigenvalues --- 0.02266 0.02277 0.02283 0.02340 0.02442 Eigenvalues --- 0.02490 0.02943 0.03338 0.03853 0.04296 Eigenvalues --- 0.04774 0.04911 0.05508 0.05596 0.05642 Eigenvalues --- 0.05683 0.05978 0.06098 0.06420 0.07226 Eigenvalues --- 0.07696 0.08178 0.08776 0.09478 0.12906 Eigenvalues --- 0.13634 0.15523 0.15771 0.15949 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16014 0.16038 0.16212 0.17232 0.17955 Eigenvalues --- 0.18785 0.19533 0.21273 0.21561 0.22067 Eigenvalues --- 0.22463 0.22967 0.23508 0.23637 0.24137 Eigenvalues --- 0.24419 0.24691 0.24858 0.24991 0.25010 Eigenvalues --- 0.25149 0.25180 0.25790 0.25964 0.26805 Eigenvalues --- 0.27700 0.28948 0.29573 0.30060 0.30883 Eigenvalues --- 0.32324 0.33085 0.34245 0.34445 0.34591 Eigenvalues --- 0.34626 0.34807 0.34899 0.35231 0.35395 Eigenvalues --- 0.35498 0.35507 0.35564 0.35586 0.35611 Eigenvalues --- 0.35724 0.35898 0.36037 0.36209 0.36927 Eigenvalues --- 0.37980 0.39783 0.40378 0.42297 0.42570 Eigenvalues --- 0.42933 0.43617 0.44380 0.45857 0.46586 Eigenvalues --- 0.46776 0.47042 0.47167 0.47719 0.47827 Eigenvalues --- 0.48118 0.48767 0.48807 0.50697 0.52160 Eigenvalues --- 0.52988 0.53349 0.54063 0.55688 0.59471 Eigenvalues --- 0.64257 0.68151 1.28744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.44917753D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16987 0.37702 0.21925 0.12449 0.10937 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.577971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989546 7.925652 6.668881 2 9 0 -2.026910 10.803025 2.837056 3 9 0 2.392316 9.501243 -0.017310 4 8 0 1.075135 8.397557 4.448428 5 7 0 1.119738 11.156873 5.091451 6 7 0 2.130782 10.894192 5.949677 7 7 0 2.731802 12.509999 4.484674 8 7 0 -0.506585 7.357911 6.483924 9 7 0 3.781663 4.284411 11.991177 10 6 0 3.068873 11.730125 5.545951 11 6 0 1.499562 12.115143 4.226283 12 6 0 -0.106808 10.393298 5.137321 13 6 0 -0.065822 9.168202 4.182683 14 6 0 -1.361617 8.311125 4.364732 15 6 0 -1.361159 7.093719 3.429085 16 6 0 -1.492946 7.854357 5.794023 17 6 0 -2.206196 7.239654 8.036425 18 6 0 -0.887365 7.011427 7.763729 19 6 0 2.994298 4.749081 11.278125 20 6 0 0.112473 6.436282 8.682716 21 6 0 -0.105111 6.411612 10.065218 22 6 0 0.834168 5.856800 10.919478 23 6 0 2.017052 5.323034 10.396243 24 6 0 2.250146 5.351789 9.017430 25 6 0 1.301874 5.905407 8.171372 26 6 0 0.051382 9.656433 2.741420 27 6 0 1.177145 9.340405 1.983311 28 6 0 1.296375 9.820572 0.689098 29 6 0 0.328568 10.617974 0.100598 30 6 0 -0.800132 10.940086 0.845866 31 6 0 -0.917286 10.458272 2.138121 32 1 0 4.029213 11.783869 6.038352 33 1 0 0.854210 12.487437 3.443596 34 1 0 0.936670 7.976381 5.314088 35 1 0 -2.220454 8.943207 4.127202 36 1 0 -2.754133 7.026743 8.942042 37 1 0 -1.006536 6.845171 10.484591 38 1 0 0.661176 5.842947 11.989450 39 1 0 3.168696 4.939918 8.615308 40 1 0 1.476760 5.925033 7.102174 41 1 0 1.956957 8.727253 2.414432 42 1 0 0.457952 10.976741 -0.913208 43 1 0 -1.589090 11.560225 0.437349 44 1 0 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6.305806 9.545875 4.998159 5.922779 18 C 2.540406 6.320355 8.803411 4.094384 5.324871 19 C 8.194029 11.537522 12.269159 7.977427 9.102127 20 C 3.987013 7.603758 9.501690 4.764715 6.016289 21 C 4.706101 8.673186 10.836989 6.073327 6.982558 22 C 6.080173 9.898306 11.632846 6.956149 7.882780 23 C 6.762608 10.174736 11.226768 6.761391 7.935973 24 C 6.292442 9.284730 9.943073 5.615437 7.098601 25 C 4.975455 7.970094 9.009640 4.485815 6.090730 26 C 5.260019 2.375525 3.621415 2.355146 2.985858 27 C 6.427862 3.624101 2.346272 2.641244 3.600471 28 C 7.597213 4.077151 1.342412 4.025727 4.604087 29 C 7.835867 3.615345 2.349478 4.938748 5.081828 30 C 6.912876 2.342778 3.606530 4.791610 4.664535 31 C 5.588937 1.355961 4.063896 3.681549 3.655088 32 H 8.034076 6.920042 6.675392 4.766712 3.123266 33 H 6.781358 3.392048 4.822966 4.217300 2.134556 34 H 4.153698 4.786274 5.733054 0.972589 3.193527 35 H 2.843775 2.271753 6.226237 3.355865 4.121526 36 H 2.455751 7.215262 10.624456 6.060940 6.847766 37 H 4.433893 8.671249 11.353274 6.571037 7.224803 38 H 6.780404 10.751488 12.670527 7.972729 8.719546 39 H 7.115273 9.734400 9.794414 5.805270 7.434132 40 H 4.913055 7.366258 8.019637 3.649254 5.616282 41 H 6.573492 4.512055 2.588815 2.241305 3.710852 42 H 8.870314 4.502133 2.592585 5.981659 6.043703 43 H 7.348700 2.554140 4.505299 5.761017 5.400102 44 H 4.134857 2.330586 6.128982 3.358990 2.076921 45 H 3.529387 3.862064 6.737906 2.718522 2.041483 46 H 4.214022 4.655710 5.522566 2.602460 5.156275 47 H 3.473011 4.391838 6.613395 3.931498 5.953322 48 H 4.613645 3.484153 4.916114 3.336221 5.239886 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443693 6.405324 0.000000 9 N 9.105731 11.185263 7.626619 0.000000 10 C 1.319771 1.359460 5.725378 9.873584 0.000000 11 C 2.204370 1.319505 5.634964 11.261524 2.086265 12 C 2.432617 3.600567 3.344657 9.970659 3.469732 13 C 3.305507 4.368696 2.960935 9.981339 4.271798 14 C 4.623974 5.865238 2.476019 10.041435 5.719623 15 C 5.743746 6.870421 3.183101 10.375464 6.752967 16 C 4.732465 6.421674 1.302048 8.886547 5.991103 17 C 6.043140 8.048310 2.304977 7.760669 7.361599 18 C 5.241741 7.354242 1.379473 6.863509 6.544958 19 C 8.179267 10.317546 6.484331 1.159441 9.033181 20 C 5.605000 7.834187 2.463193 5.388823 6.826739 21 C 6.483087 8.739616 3.725901 4.831284 7.667107 22 C 7.194126 9.448428 4.870842 3.508371 8.268292 23 C 7.129003 9.333273 5.080917 2.595458 8.104473 24 C 6.335896 8.486333 4.247676 3.511127 7.307849 25 C 5.523676 7.697862 2.868410 4.834035 6.628912 26 C 4.018564 4.285606 4.427286 11.328354 4.612032 27 C 4.365288 4.326674 5.198148 11.511037 4.688476 28 C 5.433469 4.868251 6.549456 12.828200 5.511548 29 C 6.126663 5.345598 7.216116 13.907687 6.196614 30 C 5.885681 5.308494 6.686242 13.766219 6.138742 31 C 4.899868 4.799140 5.354149 12.541108 5.396331 32 H 2.098435 2.150455 6.353039 9.578061 1.080555 33 H 3.232415 2.147022 6.116159 12.203309 3.146132 34 H 3.216131 4.946122 1.958062 8.142981 4.323268 35 H 5.104999 6.113480 3.317325 10.934893 6.144652 36 H 6.911859 8.945933 3.347161 7.715843 8.219650 37 H 6.841256 9.058944 4.064258 5.635081 8.053689 38 H 8.009599 10.249817 5.828345 3.488048 9.053980 39 H 6.605772 8.634764 4.888474 3.493123 7.452370 40 H 5.142814 7.196404 2.523695 5.648589 6.217375 41 H 4.150156 4.381262 4.950243 10.713657 4.478840 42 H 7.064303 6.054619 8.291190 14.911657 7.007513 43 H 6.683323 5.996083 7.442602 14.672198 6.915439 44 H 3.257008 3.977054 4.042847 10.887025 4.123920 45 H 2.506017 4.191962 2.732082 9.123913 3.743138 46 H 5.632523 6.883347 3.003757 9.653027 6.621452 47 H 6.648071 7.870441 3.484923 10.568740 7.722406 48 H 6.080109 6.861260 4.186276 11.334101 6.941828 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337182 1.553664 0.000000 14 C 4.761939 2.550859 1.564227 0.000000 15 C 5.833862 3.921566 2.559157 1.535419 0.000000 16 C 5.437574 2.966287 2.521763 1.506240 2.487744 17 C 7.212504 4.770503 4.811634 3.916975 4.686466 18 C 6.652733 4.352509 4.260340 3.669784 4.361237 19 C 10.306385 8.898512 8.901588 8.913875 9.277649 20 C 7.350732 5.317507 5.267397 4.932845 5.495857 21 C 8.318558 6.335456 6.496503 6.138608 6.788313 22 C 9.187408 7.409358 7.560408 7.335522 7.902874 23 C 9.190699 7.607537 7.598158 7.531482 7.942854 24 C 8.322344 6.784341 6.580539 6.591669 6.877895 25 C 7.359594 5.597412 5.331610 5.231842 5.567146 26 C 3.216721 2.511639 1.526219 2.538023 3.005937 27 C 3.582464 3.564393 2.532165 3.629861 3.685220 28 C 4.221140 4.699321 3.806088 4.780547 4.691028 29 C 4.542468 5.060495 4.349805 5.134307 5.133651 30 C 4.254006 4.381353 3.848783 4.428218 4.667152 31 C 3.598166 3.107458 2.563105 3.124975 3.630954 32 H 3.129292 4.455583 5.201397 6.627368 7.606700 33 H 1.080593 2.859664 3.522787 4.816634 5.830975 34 H 4.316193 2.638481 1.924969 2.509074 3.100378 35 H 4.889736 2.755105 2.167058 1.092497 2.155541 36 H 8.137820 5.728693 5.870635 4.953838 5.686612 37 H 8.556842 6.480124 6.781995 6.302998 7.068783 38 H 10.015493 8.261184 8.516540 8.265586 8.884487 39 H 8.575161 7.250149 6.927384 7.067967 7.214939 40 H 6.825594 5.131640 4.628297 4.609058 4.786564 41 H 3.869084 3.801178 2.722643 3.871662 3.835081 42 H 5.366124 6.104774 5.432611 6.186517 6.102667 43 H 4.919728 5.064446 4.697834 5.102228 5.380717 44 H 2.747797 1.090793 2.189157 2.815248 4.232936 45 H 3.311969 1.090536 2.180823 2.756922 4.193093 46 H 6.000554 4.214465 2.776425 2.167729 1.091826 47 H 6.795976 4.718179 3.511351 2.173160 1.092572 48 H 5.799735 4.243595 2.823133 2.173484 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614886 5.704077 0.000000 20 C 3.596227 2.537582 1.474789 4.229387 0.000000 21 C 4.717066 3.035822 2.503708 3.720415 1.399738 22 C 5.972937 4.412267 3.775658 2.453942 2.420692 23 C 6.317286 5.203653 4.268072 1.436018 2.793371 24 C 5.537503 4.938157 3.764325 2.455150 2.420291 25 C 4.154661 3.755660 2.486407 3.722003 1.399277 26 C 3.866628 6.242960 5.753337 10.277071 6.758113 27 C 4.884593 7.245712 6.565026 10.525012 7.378989 28 C 6.140568 8.538873 7.918991 11.862987 8.760877 29 C 6.585634 8.989739 8.556240 12.902989 9.549135 30 C 5.872476 8.208188 7.956054 12.710557 9.084784 31 C 4.525194 6.841840 6.597659 11.464512 7.750389 32 H 6.781961 7.970101 7.065823 8.832582 7.136539 33 H 5.700797 7.615733 7.189111 11.217931 8.038347 34 H 2.479569 4.222735 3.202964 7.086539 3.794583 35 H 2.119707 4.264307 4.328190 9.793878 5.699116 36 H 3.490782 1.079680 2.207596 6.609803 2.938252 37 H 4.822497 2.754690 2.728540 4.585844 2.160121 38 H 6.860708 5.079274 4.649736 2.673198 3.404058 39 H 6.179361 5.874806 4.633353 2.675337 3.403549 40 H 3.775275 4.020600 2.684585 4.596123 2.149597 41 H 4.907689 7.152034 6.296761 9.770721 6.924020 42 H 7.651290 10.057805 9.634461 13.922838 10.621529 43 H 6.514343 8.763224 8.652157 13.598587 9.855769 44 H 3.363177 5.099297 4.955697 9.798678 6.064361 45 H 2.570593 3.919993 3.501822 8.038570 4.420461 46 H 2.772216 4.812146 4.206764 8.592335 5.106042 47 H 2.698625 4.503679 4.416122 9.461886 5.608570 48 H 3.440169 5.717931 5.414123 10.252270 6.540060 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424422 1.398673 0.000000 25 C 2.412986 2.788046 2.408462 1.386191 0.000000 26 C 8.011952 9.051552 9.013241 7.921668 6.717016 27 C 8.691331 9.597303 9.360670 8.157157 7.078621 28 C 10.074562 10.981157 10.722681 9.499516 8.444701 29 C 10.824750 11.831000 11.699900 10.532571 9.396436 30 C 10.294979 11.401245 11.432300 10.358943 9.133973 31 C 8.937224 10.067441 10.157637 9.134204 7.877397 32 H 7.884759 8.316480 8.048751 7.308326 6.822350 33 H 9.037800 9.992725 10.050879 9.161536 8.116366 34 H 5.109506 5.993624 5.834019 4.725298 3.547729 35 H 6.792915 8.061739 8.388265 7.536503 6.163630 36 H 2.942317 4.260860 5.270819 5.277686 4.278145 37 H 1.084626 2.134056 3.386265 3.871528 3.400425 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143581 1.083584 41 H 8.255232 9.046323 8.677651 7.421543 6.444712 42 H 11.903080 12.898365 12.739658 11.552905 10.438402 43 H 11.018452 12.176874 12.291720 11.265087 10.007485 44 H 7.000005 8.153910 8.478042 7.725987 6.500742 45 H 5.337197 6.428512 6.729887 6.029897 4.854289 46 H 6.465403 7.451315 7.320974 6.159247 4.928392 47 H 6.815500 7.970812 8.111591 7.136354 5.821205 48 H 7.845686 8.947466 8.940111 7.825684 6.543613 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381853 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393565 1.384121 32 H 5.587386 5.527040 6.319609 7.093026 7.141180 33 H 3.025255 3.484327 3.859397 3.866113 3.446643 34 H 3.197644 3.607280 4.992090 5.876077 5.636048 35 H 2.755054 4.037043 4.995840 5.051326 4.095364 36 H 7.296156 8.320572 9.608495 10.028515 9.202197 37 H 8.305364 9.125043 10.493240 11.128515 10.474538 38 H 10.022005 10.612316 11.996788 12.816252 12.340814 39 H 8.152651 8.204508 9.494797 10.621061 10.588571 40 H 5.913648 6.160950 7.505685 8.506710 8.335250 41 H 2.145114 1.081632 2.146740 3.402984 3.867630 42 H 3.907022 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378709 2.163019 1.083473 44 H 2.742767 3.979519 4.913135 4.970637 4.044545 45 H 3.460886 4.470095 5.690307 6.118327 5.426236 46 H 3.332865 3.680635 4.776836 5.483700 5.255694 47 H 4.013059 4.745877 5.672858 5.998128 5.434929 48 H 2.670596 3.206679 3.961762 4.279704 3.886850 31 32 33 34 35 31 C 0.000000 32 H 6.437147 0.000000 33 H 2.993322 4.160338 0.000000 34 H 4.436632 4.958361 4.884176 0.000000 35 H 2.819595 7.126023 4.741566 3.508687 0.000000 36 H 7.838542 8.779262 8.548229 5.261738 5.209638 37 H 9.095385 8.337778 9.212663 5.638243 6.803804 38 H 10.992791 9.058355 10.826732 7.013408 8.929185 39 H 9.439356 7.363481 9.437610 5.010000 8.075417 40 H 7.136074 6.478633 7.539093 2.774343 5.623987 41 H 3.366608 5.173968 4.051446 3.164301 4.520064 42 H 3.386842 7.856816 4.628279 6.928965 6.059279 43 H 2.135005 7.936408 3.983335 6.557895 4.567540 44 H 2.810592 5.157993 2.719126 3.625195 2.574301 45 H 4.109545 4.589603 3.806416 2.529280 3.066527 46 H 4.262941 7.368020 6.152756 2.669521 3.060922 47 H 4.439509 8.573530 6.761629 3.917015 2.516633 48 H 3.085156 7.837747 5.633648 3.761344 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338059 0.000000 38 H 4.727833 2.459739 0.000000 39 H 6.288203 4.955478 4.299761 0.000000 40 H 4.743347 4.295830 4.955540 2.474403 0.000000 41 H 8.227745 8.800681 10.083613 7.366348 5.482514 42 H 11.092607 12.211651 13.887971 11.601034 9.529118 43 H 9.707707 11.113873 13.084418 11.547467 9.250661 44 H 5.989807 6.999225 8.949863 8.252406 6.082200 45 H 4.826050 5.437008 7.240118 6.607466 4.563397 46 H 5.823484 6.903859 8.479481 6.379718 4.038532 47 H 5.396102 7.008620 8.906645 7.546220 5.147707 48 H 6.715941 8.127130 9.938881 8.087286 5.699942 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461281 5.967129 4.524953 0.000000 45 H 4.538952 7.173221 6.080799 1.773296 0.000000 46 H 3.519316 6.444919 6.090744 4.761705 4.402393 47 H 4.913834 6.919141 6.016436 4.918357 4.848098 48 H 3.562813 5.182201 4.586545 4.428904 4.752025 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327050 0.0729530 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5775117456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5350606759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.000013 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3166 1762. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3412 3310. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 4 cycles NFock= 4 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 0.000000027 0.000000374 0.000000222 2 9 0.000000189 0.000001040 0.000000763 3 9 -0.000000305 0.000000792 -0.000000021 4 8 -0.000000049 0.000000055 0.000000008 5 7 0.000000517 -0.000000097 0.000000515 6 7 0.000000461 -0.000000336 0.000000444 7 7 0.000000770 -0.000000185 0.000000719 8 7 -0.000000181 -0.000000029 -0.000000260 9 7 -0.000000183 -0.000002145 -0.000001277 10 6 0.000000654 -0.000000641 0.000000358 11 6 0.000000512 -0.000000099 0.000000604 12 6 0.000000326 0.000000140 0.000000469 13 6 -0.000000066 0.000000405 0.000000190 14 6 -0.000000087 0.000000626 0.000000141 15 6 -0.000000574 0.000000794 -0.000000155 16 6 -0.000000107 0.000000259 0.000000080 17 6 -0.000000047 -0.000000083 -0.000000010 18 6 -0.000000056 -0.000000251 -0.000000209 19 6 -0.000000204 -0.000001789 -0.000001145 20 6 -0.000000107 -0.000000657 -0.000000467 21 6 0.000000019 -0.000000948 -0.000000364 22 6 -0.000000030 -0.000001305 -0.000000627 23 6 -0.000000096 -0.000001453 -0.000000863 24 6 -0.000000283 -0.000001150 -0.000000913 25 6 -0.000000187 -0.000000807 -0.000000719 26 6 -0.000000033 0.000000704 0.000000242 27 6 -0.000000190 0.000000590 0.000000102 28 6 -0.000000289 0.000000898 0.000000213 29 6 -0.000000106 0.000001199 0.000000428 30 6 0.000000017 0.000001238 0.000000688 31 6 0.000000097 0.000000970 0.000000503 32 1 0.000000694 -0.000000840 0.000000366 33 1 0.000000611 0.000000347 0.000000785 34 1 -0.000000126 -0.000000089 -0.000000232 35 1 -0.000000041 0.000000793 0.000000352 36 1 0.000000047 -0.000000173 -0.000000008 37 1 0.000000174 -0.000000865 -0.000000230 38 1 0.000000106 -0.000001520 -0.000000628 39 1 -0.000000381 -0.000001253 -0.000001087 40 1 -0.000000339 -0.000000587 -0.000000679 41 1 -0.000000270 0.000000371 -0.000000116 42 1 -0.000000152 0.000001393 0.000000538 43 1 0.000000091 0.000001502 0.000000872 44 1 0.000000453 0.000000361 0.000000714 45 1 0.000000362 -0.000000039 0.000000365 46 1 -0.000000562 0.000000567 -0.000000373 47 1 -0.000000554 0.000000936 -0.000000210 48 1 -0.000000522 0.000000988 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002145 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000162 RMS 0.000000041 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= 2.02D-10 DEPred=-2.58D-11 R=-7.85D+00 Trust test=-7.85D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00166 0.00269 0.00408 0.00694 0.00836 Eigenvalues --- 0.01043 0.01219 0.01337 0.01585 0.01733 Eigenvalues --- 0.01857 0.01998 0.02019 0.02106 0.02137 Eigenvalues --- 0.02160 0.02170 0.02197 0.02204 0.02212 Eigenvalues --- 0.02216 0.02222 0.02241 0.02243 0.02253 Eigenvalues --- 0.02266 0.02276 0.02290 0.02349 0.02489 Eigenvalues --- 0.02686 0.03043 0.03458 0.04164 0.04438 Eigenvalues --- 0.04861 0.04984 0.05522 0.05611 0.05647 Eigenvalues --- 0.05863 0.06127 0.06421 0.06787 0.07742 Eigenvalues --- 0.08159 0.08231 0.09185 0.10310 0.12293 Eigenvalues --- 0.14376 0.15586 0.15772 0.15863 0.15998 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16011 Eigenvalues --- 0.16025 0.16035 0.16294 0.16927 0.17823 Eigenvalues --- 0.18766 0.19508 0.21243 0.21938 0.22028 Eigenvalues --- 0.22618 0.23063 0.23401 0.23928 0.24138 Eigenvalues --- 0.24662 0.24847 0.24941 0.24997 0.25096 Eigenvalues --- 0.25452 0.25573 0.25909 0.26475 0.26835 Eigenvalues --- 0.28753 0.29054 0.29949 0.30596 0.32261 Eigenvalues --- 0.33091 0.33982 0.34221 0.34599 0.34618 Eigenvalues --- 0.34789 0.34979 0.35139 0.35371 0.35474 Eigenvalues --- 0.35503 0.35528 0.35559 0.35601 0.35654 Eigenvalues --- 0.35758 0.35917 0.36224 0.36374 0.37423 Eigenvalues --- 0.37662 0.39651 0.40294 0.42136 0.42620 Eigenvalues --- 0.43095 0.43409 0.45859 0.46240 0.46441 Eigenvalues --- 0.46875 0.47141 0.47290 0.47589 0.47998 Eigenvalues --- 0.48180 0.48554 0.49521 0.50925 0.52415 Eigenvalues --- 0.53067 0.53442 0.54050 0.56329 0.59537 Eigenvalues --- 0.64547 0.68759 1.27568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.10423197D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59645 0.16562 -0.02944 0.01012 0.25725 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.390286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989546 7.925653 6.668882 2 9 0 -2.026911 10.803025 2.837056 3 9 0 2.392316 9.501243 -0.017309 4 8 0 1.075135 8.397558 4.448429 5 7 0 1.119738 11.156874 5.091450 6 7 0 2.130782 10.894195 5.949676 7 7 0 2.731803 12.509998 4.484668 8 7 0 -0.506586 7.357912 6.483925 9 7 0 3.781663 4.284410 11.991177 10 6 0 3.068874 11.730126 5.545947 11 6 0 1.499563 12.115140 4.226278 12 6 0 -0.106808 10.393298 5.137321 13 6 0 -0.065822 9.168203 4.182684 14 6 0 -1.361617 8.311126 4.364733 15 6 0 -1.361159 7.093720 3.429087 16 6 0 -1.492946 7.854358 5.794024 17 6 0 -2.206197 7.239654 8.036425 18 6 0 -0.887365 7.011427 7.763730 19 6 0 2.994298 4.749079 11.278125 20 6 0 0.112473 6.436282 8.682716 21 6 0 -0.105113 6.411607 10.065219 22 6 0 0.834165 5.856794 10.919478 23 6 0 2.017052 5.323033 10.396243 24 6 0 2.250148 5.351793 9.017430 25 6 0 1.301875 5.905411 8.171373 26 6 0 0.051382 9.656434 2.741421 27 6 0 1.177145 9.340405 1.983311 28 6 0 1.296375 9.820572 0.689099 29 6 0 0.328568 10.617974 0.100598 30 6 0 -0.800132 10.940086 0.845867 31 6 0 -0.917286 10.458272 2.138121 32 1 0 4.029214 11.783871 6.038349 33 1 0 0.854212 12.487433 3.443590 34 1 0 0.936670 7.976381 5.314089 35 1 0 -2.220454 8.943208 4.127203 36 1 0 -2.754134 7.026743 8.942042 37 1 0 -1.006540 6.845162 10.484591 38 1 0 0.661171 5.842937 11.989449 39 1 0 3.168699 4.939926 8.615309 40 1 0 1.476763 5.925040 7.102175 41 1 0 1.956957 8.727254 2.414433 42 1 0 0.457952 10.976741 -0.913208 43 1 0 -1.589090 11.560225 0.437350 44 1 0 -0.944062 11.045913 4.886465 45 1 0 -0.220986 10.056630 6.168285 46 1 0 -0.475021 6.482307 3.610795 47 1 0 -2.251599 6.483267 3.596952 48 1 0 -1.354983 7.414310 2.384907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887620 0.000000 3 F 8.726516 5.419557 0.000000 4 O 4.655614 4.243287 4.784966 0.000000 5 N 5.460339 3.887016 5.519057 2.833600 0.000000 6 N 5.962152 5.194528 6.132995 3.098602 1.351948 7 N 7.649892 5.317306 5.425464 4.433737 2.190407 8 N 2.553748 5.242122 7.433945 2.779559 4.360738 9 N 9.350654 12.650288 13.166220 9.007570 10.095684 10 C 7.241509 5.845052 6.031209 4.035537 2.081903 11 C 6.608345 4.010935 5.063349 3.748321 1.345757 12 C 4.092082 3.024217 5.797551 2.419616 1.445533 13 C 4.034015 2.886040 4.877838 1.402247 2.487211 14 C 2.847428 2.997661 5.891577 2.439720 3.844935 15 C 3.720219 3.814796 5.635813 2.945264 5.042571 16 C 1.735013 4.209918 7.181858 2.949701 4.269232 17 C 1.718838 6.305806 9.545876 4.998160 5.922781 18 C 2.540406 6.320355 8.803412 4.094385 5.324873 19 C 8.194030 11.537522 12.269159 7.977426 9.102129 20 C 3.987013 7.603758 9.501690 4.764715 6.016292 21 C 4.706101 8.673188 10.836991 6.073328 6.982564 22 C 6.080173 9.898307 11.632848 6.956150 7.882786 23 C 6.762608 10.174736 11.226768 6.761391 7.935975 24 C 6.292442 9.284728 9.943071 5.615435 7.098600 25 C 4.975455 7.970092 9.009638 4.485813 6.090728 26 C 5.260019 2.375525 3.621415 2.355146 2.985857 27 C 6.427862 3.624101 2.346272 2.641244 3.600469 28 C 7.597213 4.077151 1.342412 4.025727 4.604085 29 C 7.835868 3.615345 2.349478 4.938749 5.081826 30 C 6.912876 2.342778 3.606530 4.791610 4.664533 31 C 5.588937 1.355961 4.063896 3.681550 3.655087 32 H 8.034078 6.920042 6.675389 4.766712 3.123266 33 H 6.781358 3.392047 4.822957 4.217296 2.134556 34 H 4.153698 4.786274 5.733054 0.972589 3.193528 35 H 2.843775 2.271752 6.226237 3.355865 4.121526 36 H 2.455751 7.215263 10.624457 6.060941 6.847769 37 H 4.433893 8.671253 11.353277 6.571040 7.224811 38 H 6.780404 10.751491 12.670529 7.972731 8.719553 39 H 7.115274 9.734397 9.794410 5.805266 7.434129 40 H 4.913055 7.366254 8.019633 3.649249 5.616277 41 H 6.573492 4.512055 2.588815 2.241305 3.710850 42 H 8.870314 4.502133 2.592585 5.981660 6.043701 43 H 7.348700 2.554140 4.505299 5.761017 5.400101 44 H 4.134856 2.330586 6.128982 3.358990 2.076921 45 H 3.529389 3.862065 6.737906 2.718521 2.041483 46 H 4.214022 4.655710 5.522566 2.602460 5.156275 47 H 3.473011 4.391837 6.613395 3.931498 5.953322 48 H 4.613645 3.484152 4.916114 3.336221 5.239886 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443696 6.405325 0.000000 9 N 9.105734 11.185266 7.626619 0.000000 10 C 1.319771 1.359460 5.725380 9.873588 0.000000 11 C 2.204370 1.319505 5.634965 11.261526 2.086264 12 C 2.432617 3.600567 3.344658 9.970660 3.469732 13 C 3.305507 4.368695 2.960935 9.981339 4.271798 14 C 4.623975 5.865236 2.476019 10.041434 5.719623 15 C 5.743747 6.870419 3.183100 10.375462 6.752967 16 C 4.732467 6.421675 1.302047 8.886547 5.991104 17 C 6.043143 8.048313 2.304977 7.760669 7.361603 18 C 5.241745 7.354244 1.379473 6.863509 6.544961 19 C 8.179271 10.317549 6.484331 1.159441 9.033185 20 C 5.605004 7.834190 2.463193 5.388824 6.826743 21 C 6.483094 8.739623 3.725901 4.831284 7.667115 22 C 7.194133 9.448435 4.870842 3.508371 8.268300 23 C 7.129007 9.333277 5.080917 2.595458 8.104477 24 C 6.335896 8.486332 4.247675 3.511127 7.307848 25 C 5.523675 7.697860 2.868409 4.834035 6.628910 26 C 4.018564 4.285603 4.427286 11.328354 4.612031 27 C 4.365288 4.326669 5.198149 11.511036 4.688473 28 C 5.433469 4.868246 6.549456 12.828200 5.511546 29 C 6.126662 5.345593 7.216117 13.907686 6.196611 30 C 5.885681 5.308490 6.686242 13.766219 6.138740 31 C 4.899868 4.799137 5.354149 12.541108 5.396329 32 H 2.098435 2.150455 6.353041 9.578066 1.080555 33 H 3.232415 2.147022 6.116158 12.203310 3.146132 34 H 3.216134 4.946122 1.958062 8.142981 4.323270 35 H 5.104999 6.113479 3.317325 10.934893 6.144652 36 H 6.911863 8.945937 3.347161 7.715844 8.219653 37 H 6.841265 9.058955 4.064259 5.635081 8.053700 38 H 8.009608 10.249827 5.828345 3.488048 9.053991 39 H 6.605769 8.634759 4.888473 3.493123 7.452366 40 H 5.142810 7.196397 2.523693 5.648589 6.217370 41 H 4.150156 4.381257 4.950243 10.713656 4.478838 42 H 7.064302 6.054613 8.291190 14.911656 7.007510 43 H 6.683322 5.996080 7.442602 14.672198 6.915437 44 H 3.257008 3.977055 4.042847 10.887025 4.123920 45 H 2.506017 4.191962 2.732083 9.123913 3.743137 46 H 5.632524 6.883344 3.003756 9.653025 6.621451 47 H 6.648072 7.870440 3.484923 10.568738 7.722406 48 H 6.080110 6.861258 4.186276 11.334100 6.941827 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337180 1.553663 0.000000 14 C 4.761937 2.550859 1.564228 0.000000 15 C 5.833859 3.921566 2.559158 1.535419 0.000000 16 C 5.437574 2.966287 2.521763 1.506240 2.487743 17 C 7.212506 4.770504 4.811634 3.916975 4.686465 18 C 6.652735 4.352510 4.260341 3.669783 4.361236 19 C 10.306388 8.898513 8.901588 8.913874 9.277647 20 C 7.350734 5.317508 5.267397 4.932845 5.495856 21 C 8.318564 6.335459 6.496505 6.138608 6.788312 22 C 9.187414 7.409361 7.560410 7.335522 7.902872 23 C 9.190701 7.607538 7.598158 7.531481 7.942852 24 C 8.322342 6.784340 6.580537 6.591668 6.877894 25 C 7.359592 5.597409 5.331608 5.231841 5.567145 26 C 3.216717 2.511639 1.526219 2.538023 3.005937 27 C 3.582459 3.564393 2.532165 3.629861 3.685220 28 C 4.221134 4.699321 3.806088 4.780547 4.691028 29 C 4.542463 5.060495 4.349805 5.134307 5.133651 30 C 4.254002 4.381353 3.848783 4.428218 4.667152 31 C 3.598163 3.107458 2.563105 3.124975 3.630954 32 H 3.129292 4.455583 5.201397 6.627368 7.606700 33 H 1.080593 2.859664 3.522784 4.816632 5.830970 34 H 4.316192 2.638481 1.924969 2.509074 3.100377 35 H 4.889734 2.755105 2.167058 1.092497 2.155541 36 H 8.137823 5.728694 5.870636 4.953838 5.686611 37 H 8.556852 6.480130 6.781999 6.302999 7.068782 38 H 10.015501 8.261189 8.516542 8.265587 8.884486 39 H 8.575156 7.250146 6.927381 7.067966 7.214939 40 H 6.825587 5.131635 4.628294 4.609056 4.786564 41 H 3.869079 3.801178 2.722643 3.871662 3.835082 42 H 5.366119 6.104774 5.432611 6.186517 6.102667 43 H 4.919725 5.064446 4.697834 5.102228 5.380716 44 H 2.747798 1.090793 2.189156 2.815247 4.232936 45 H 3.311970 1.090536 2.180823 2.756923 4.193094 46 H 6.000551 4.214465 2.776425 2.167729 1.091826 47 H 6.795974 4.718179 3.511351 2.173160 1.092572 48 H 5.799732 4.243595 2.823133 2.173484 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614886 5.704077 0.000000 20 C 3.596227 2.537583 1.474789 4.229387 0.000000 21 C 4.717066 3.035822 2.503708 3.720415 1.399738 22 C 5.972938 4.412266 3.775658 2.453942 2.420692 23 C 6.317286 5.203653 4.268072 1.436018 2.793371 24 C 5.537502 4.938157 3.764325 2.455150 2.420291 25 C 4.154661 3.755660 2.486407 3.722003 1.399277 26 C 3.866628 6.242961 5.753337 10.277071 6.758113 27 C 4.884594 7.245712 6.565027 10.525012 7.378989 28 C 6.140568 8.538873 7.918991 11.862987 8.760877 29 C 6.585634 8.989740 8.556240 12.902989 9.549135 30 C 5.872476 8.208188 7.956054 12.710557 9.084784 31 C 4.525194 6.841840 6.597659 11.464512 7.750389 32 H 6.781963 7.970104 7.065827 8.832587 7.136543 33 H 5.700796 7.615735 7.189112 11.217933 8.038348 34 H 2.479569 4.222735 3.202965 7.086539 3.794583 35 H 2.119707 4.264308 4.328190 9.793878 5.699116 36 H 3.490782 1.079680 2.207596 6.609803 2.938252 37 H 4.822498 2.754690 2.728540 4.585844 2.160122 38 H 6.860709 5.079273 4.649736 2.673198 3.404058 39 H 6.179360 5.874807 4.633353 2.675337 3.403549 40 H 3.775275 4.020600 2.684585 4.596123 2.149597 41 H 4.907690 7.152035 6.296762 9.770721 6.924020 42 H 7.651290 10.057805 9.634461 13.922838 10.621529 43 H 6.514342 8.763224 8.652157 13.598586 9.855769 44 H 3.363177 5.099298 4.955698 9.798678 6.064362 45 H 2.570594 3.919995 3.501823 8.038570 4.420462 46 H 2.772216 4.812145 4.206764 8.592333 5.106040 47 H 2.698624 4.503677 4.416121 9.461885 5.608569 48 H 3.440169 5.717931 5.414122 10.252269 6.540059 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424421 1.398673 0.000000 25 C 2.412986 2.788046 2.408462 1.386191 0.000000 26 C 8.011954 9.051554 9.013241 7.921666 6.717014 27 C 8.691333 9.597304 9.360670 8.157155 7.078619 28 C 10.074564 10.981158 10.722681 9.499514 8.444699 29 C 10.824752 11.831002 11.699900 10.532569 9.396434 30 C 10.294980 11.401246 11.432300 10.358942 9.133971 31 C 8.937225 10.067443 10.157637 9.134203 7.877395 32 H 7.884768 8.316489 8.048756 7.308326 6.822350 33 H 9.037806 9.992731 10.050881 9.161533 8.116363 34 H 5.109507 5.993625 5.834018 4.725296 3.547727 35 H 6.792916 8.061740 8.388265 7.536502 6.163629 36 H 2.942317 4.260859 5.270820 5.277687 4.278146 37 H 1.084626 2.134056 3.386265 3.871528 3.400425 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143580 1.083584 41 H 8.255233 9.046325 8.677651 7.421541 6.444710 42 H 11.903081 12.898366 12.739658 11.552904 10.438401 43 H 11.018453 12.176876 12.291720 11.265086 10.007483 44 H 7.000008 8.153912 8.478042 7.725985 6.500739 45 H 5.337201 6.428515 6.729888 6.029895 4.854286 46 H 6.465401 7.451314 7.320973 6.159246 4.928391 47 H 6.815498 7.970809 8.111589 7.136354 5.821205 48 H 7.845685 8.947465 8.940110 7.825683 6.543612 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381853 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393566 1.384121 32 H 5.587385 5.527038 6.319607 7.093023 7.141178 33 H 3.025249 3.484320 3.859388 3.866106 3.446636 34 H 3.197645 3.607280 4.992090 5.876077 5.636048 35 H 2.755054 4.037043 4.995840 5.051326 4.095364 36 H 7.296157 8.320572 9.608495 10.028515 9.202198 37 H 8.305368 9.125047 10.493243 11.128519 10.474541 38 H 10.022007 10.612319 11.996791 12.816254 12.340817 39 H 8.152648 8.204504 9.494794 10.621057 10.588568 40 H 5.913644 6.160946 7.505682 8.506706 8.335246 41 H 2.145114 1.081632 2.146740 3.402984 3.867630 42 H 3.907022 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378709 2.163019 1.083473 44 H 2.742768 3.979519 4.913135 4.970637 4.044546 45 H 3.460887 4.470095 5.690306 6.118327 5.426236 46 H 3.332865 3.680636 4.776836 5.483701 5.255694 47 H 4.013059 4.745877 5.672859 5.998128 5.434929 48 H 2.670596 3.206679 3.961762 4.279704 3.886850 31 32 33 34 35 31 C 0.000000 32 H 6.437146 0.000000 33 H 2.993317 4.160338 0.000000 34 H 4.436632 4.958363 4.884174 0.000000 35 H 2.819594 7.126023 4.741564 3.508687 0.000000 36 H 7.838542 8.779266 8.548232 5.261739 5.209639 37 H 9.095388 8.337790 9.212672 5.638246 6.803806 38 H 10.992793 9.058367 10.826740 7.013410 8.929186 39 H 9.439353 7.363477 9.437605 5.009996 8.075415 40 H 7.136070 6.478629 7.539085 2.774338 5.623986 41 H 3.366608 5.173966 4.051439 3.164301 4.520064 42 H 3.386842 7.856813 4.628272 6.928965 6.059279 43 H 2.135005 7.936407 3.983330 6.557895 4.567539 44 H 2.810593 5.157993 2.719128 3.625195 2.574301 45 H 4.109546 4.589602 3.806417 2.529280 3.066528 46 H 4.262941 7.368021 6.152751 2.669520 3.060922 47 H 4.439509 8.573531 6.761626 3.917015 2.516634 48 H 3.085156 7.837747 5.633643 3.761343 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338057 0.000000 38 H 4.727832 2.459739 0.000000 39 H 6.288204 4.955478 4.299761 0.000000 40 H 4.743348 4.295830 4.955540 2.474403 0.000000 41 H 8.227746 8.800684 10.083615 7.366345 5.482510 42 H 11.092608 12.211655 13.887973 11.601031 9.529115 43 H 9.707708 11.113876 13.084421 11.547464 9.250657 44 H 5.989808 6.999231 8.949867 8.252402 6.082195 45 H 4.826053 5.437015 7.240122 6.607462 4.563391 46 H 5.823484 6.903857 8.479479 6.379717 4.038532 47 H 5.396101 7.008617 8.906642 7.546220 5.147708 48 H 6.715941 8.127129 9.938880 8.087285 5.699941 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461282 5.967129 4.524954 0.000000 45 H 4.538952 7.173221 6.080799 1.773296 0.000000 46 H 3.519316 6.444919 6.090743 4.761704 4.402394 47 H 4.913834 6.919141 6.016436 4.918357 4.848099 48 H 3.562813 5.182201 4.586545 4.428904 4.752026 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327051 0.0729530 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5775818373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5351307556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2902 1496. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000313 0.000000176 2 9 0.000000165 0.000001081 0.000000782 3 9 -0.000000340 0.000000796 0.000000006 4 8 -0.000000114 0.000000035 -0.000000017 5 7 0.000000562 -0.000000187 0.000000568 6 7 0.000000491 -0.000000417 0.000000263 7 7 0.000000768 -0.000000224 0.000000664 8 7 -0.000000144 -0.000000013 -0.000000269 9 7 -0.000000152 -0.000002179 -0.000001238 10 6 0.000000637 -0.000000575 0.000000513 11 6 0.000000466 0.000000071 0.000000655 12 6 0.000000366 0.000000233 0.000000432 13 6 -0.000000062 0.000000306 0.000000219 14 6 -0.000000143 0.000000652 0.000000126 15 6 -0.000000554 0.000000756 -0.000000178 16 6 -0.000000048 0.000000288 0.000000094 17 6 -0.000000030 -0.000000025 0.000000037 18 6 -0.000000058 -0.000000287 -0.000000272 19 6 -0.000000304 -0.000001696 -0.000001249 20 6 -0.000000123 -0.000000660 -0.000000460 21 6 0.000000034 -0.000000920 -0.000000321 22 6 0.000000018 -0.000001282 -0.000000606 23 6 -0.000000053 -0.000001491 -0.000000828 24 6 -0.000000287 -0.000001199 -0.000000895 25 6 -0.000000164 -0.000000846 -0.000000723 26 6 -0.000000055 0.000000698 0.000000206 27 6 -0.000000267 0.000000614 0.000000155 28 6 -0.000000191 0.000000873 0.000000154 29 6 -0.000000158 0.000001207 0.000000472 30 6 -0.000000010 0.000001256 0.000000690 31 6 0.000000181 0.000000891 0.000000480 32 1 0.000000707 -0.000000860 0.000000364 33 1 0.000000595 0.000000371 0.000000827 34 1 -0.000000133 -0.000000056 -0.000000243 35 1 -0.000000009 0.000000767 0.000000360 36 1 0.000000034 -0.000000162 0.000000001 37 1 0.000000188 -0.000000837 -0.000000237 38 1 0.000000117 -0.000001485 -0.000000642 39 1 -0.000000410 -0.000001277 -0.000001092 40 1 -0.000000362 -0.000000621 -0.000000677 41 1 -0.000000263 0.000000354 -0.000000120 42 1 -0.000000138 0.000001396 0.000000523 43 1 0.000000102 0.000001505 0.000000874 44 1 0.000000456 0.000000356 0.000000728 45 1 0.000000343 -0.000000049 0.000000342 46 1 -0.000000569 0.000000566 -0.000000371 47 1 -0.000000549 0.000000952 -0.000000204 48 1 -0.000000526 0.000001009 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002179 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000306 RMS 0.000000051 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= 3.18D-11 DEPred=-1.39D-12 R=-2.29D+01 Trust test=-2.29D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00231 0.00407 0.00475 0.00636 0.00954 Eigenvalues --- 0.01067 0.01112 0.01426 0.01640 0.01770 Eigenvalues --- 0.01917 0.01994 0.02088 0.02105 0.02134 Eigenvalues --- 0.02161 0.02172 0.02189 0.02201 0.02209 Eigenvalues --- 0.02215 0.02222 0.02233 0.02245 0.02248 Eigenvalues --- 0.02266 0.02278 0.02298 0.02313 0.02486 Eigenvalues --- 0.02718 0.03092 0.03718 0.04356 0.04792 Eigenvalues --- 0.05047 0.05351 0.05466 0.05629 0.05841 Eigenvalues --- 0.05945 0.06356 0.06680 0.07052 0.07344 Eigenvalues --- 0.08068 0.08255 0.09354 0.09613 0.12741 Eigenvalues --- 0.14479 0.15400 0.15722 0.15814 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16031 0.16210 0.17207 0.17556 Eigenvalues --- 0.18856 0.19835 0.21735 0.21820 0.22050 Eigenvalues --- 0.22675 0.23136 0.23401 0.24076 0.24311 Eigenvalues --- 0.24680 0.24836 0.24926 0.25001 0.25334 Eigenvalues --- 0.25521 0.25870 0.26417 0.26676 0.26989 Eigenvalues --- 0.29018 0.29472 0.30137 0.30686 0.32821 Eigenvalues --- 0.33067 0.33421 0.34151 0.34578 0.34614 Eigenvalues --- 0.34762 0.34858 0.34974 0.35148 0.35371 Eigenvalues --- 0.35502 0.35512 0.35552 0.35564 0.35605 Eigenvalues --- 0.35733 0.35885 0.36099 0.36351 0.37024 Eigenvalues --- 0.38990 0.39217 0.40291 0.41975 0.42578 Eigenvalues --- 0.43052 0.43625 0.45756 0.45896 0.46421 Eigenvalues --- 0.46784 0.47116 0.47341 0.47583 0.47948 Eigenvalues --- 0.48040 0.48569 0.49483 0.50478 0.52432 Eigenvalues --- 0.53093 0.53229 0.53861 0.56170 0.59568 Eigenvalues --- 0.63585 0.68572 1.27206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.38364399D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38916 0.55951 0.08242 0.01098 -0.04206 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 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-3.13269 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D110 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D111 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D112 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13185 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D116 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D117 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D122 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.991679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989547 7.925649 6.668880 2 9 0 -2.026911 10.803026 2.837057 3 9 0 2.392314 9.501244 -0.017311 4 8 0 1.075134 8.397556 4.448427 5 7 0 1.119739 11.156870 5.091453 6 7 0 2.130779 10.894190 5.949684 7 7 0 2.731808 12.509991 4.484677 8 7 0 -0.506587 7.357910 6.483922 9 7 0 3.781666 4.284420 11.991177 10 6 0 3.068874 11.730119 5.545958 11 6 0 1.499569 12.115135 4.226283 12 6 0 -0.106809 10.393296 5.137321 13 6 0 -0.065823 9.168202 4.182683 14 6 0 -1.361618 8.311124 4.364731 15 6 0 -1.361161 7.093720 3.429084 16 6 0 -1.492947 7.854355 5.794022 17 6 0 -2.206197 7.239652 8.036423 18 6 0 -0.887366 7.011426 7.763728 19 6 0 2.994301 4.749088 11.278125 20 6 0 0.112473 6.436283 8.682715 21 6 0 -0.105111 6.411612 10.065218 22 6 0 0.834169 5.856802 10.919477 23 6 0 2.017054 5.323038 10.396242 24 6 0 2.250148 5.351793 9.017429 25 6 0 1.301875 5.905409 8.171371 26 6 0 0.051381 9.656434 2.741420 27 6 0 1.177143 9.340404 1.983310 28 6 0 1.296373 9.820573 0.689097 29 6 0 0.328566 10.617976 0.100599 30 6 0 -0.800132 10.940089 0.845868 31 6 0 -0.917287 10.458273 2.138122 32 1 0 4.029211 11.783863 6.038364 33 1 0 0.854221 12.487428 3.443592 34 1 0 0.936669 7.976379 5.314087 35 1 0 -2.220456 8.943207 4.127201 36 1 0 -2.754134 7.026741 8.942041 37 1 0 -1.006537 6.845169 10.484590 38 1 0 0.661176 5.842950 11.989449 39 1 0 3.168698 4.939925 8.615308 40 1 0 1.476761 5.925035 7.102174 41 1 0 1.956955 8.727252 2.414430 42 1 0 0.457950 10.976745 -0.913208 43 1 0 -1.589090 11.560229 0.437352 44 1 0 -0.944061 11.045912 4.886464 45 1 0 -0.220990 10.056627 6.168284 46 1 0 -0.475023 6.482306 3.610792 47 1 0 -2.251600 6.483267 3.596947 48 1 0 -1.354984 7.414310 2.384904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887620 0.000000 3 F 8.726516 5.419557 0.000000 4 O 4.655614 4.243286 4.784967 0.000000 5 N 5.460338 3.887017 5.519059 2.833599 0.000000 6 N 5.962148 5.194529 6.133003 3.098603 1.351948 7 N 7.649892 5.317310 5.425469 4.433735 2.190407 8 N 2.553748 5.242121 7.433945 2.779558 4.360734 9 N 9.350654 12.650285 13.166220 9.007568 10.095673 10 C 7.241506 5.845055 6.031218 4.035537 2.081903 11 C 6.608346 4.010939 5.063350 3.748318 1.345757 12 C 4.092082 3.024216 5.797551 2.419616 1.445533 13 C 4.034015 2.886039 4.877838 1.402247 2.487211 14 C 2.847428 2.997662 5.891577 2.439720 3.844935 15 C 3.720219 3.814797 5.635812 2.945264 5.042571 16 C 1.735013 4.209919 7.181858 2.949700 4.269231 17 C 1.718838 6.305806 9.545875 4.998159 5.922778 18 C 2.540406 6.320354 8.803411 4.094384 5.324868 19 C 8.194030 11.537520 12.269159 7.977424 9.102119 20 C 3.987013 7.603757 9.501690 4.764714 6.016285 21 C 4.706101 8.673184 10.836989 6.073326 6.982554 22 C 6.080174 9.898304 11.632846 6.956147 7.882774 23 C 6.762608 10.174733 11.226768 6.761389 7.935966 24 C 6.292442 9.284728 9.943072 5.615435 7.098593 25 C 4.975455 7.970092 9.009639 4.485813 6.090723 26 C 5.260019 2.375525 3.621415 2.355146 2.985858 27 C 6.427862 3.624101 2.346272 2.641244 3.600471 28 C 7.597213 4.077151 1.342412 4.025728 4.604088 29 C 7.835868 3.615345 2.349478 4.938749 5.081829 30 C 6.912876 2.342778 3.606530 4.791610 4.664535 31 C 5.588937 1.355961 4.063896 3.681550 3.655089 32 H 8.034074 6.920045 6.675402 4.766713 3.123266 33 H 6.781362 3.392051 4.822953 4.217292 2.134556 34 H 4.153698 4.786273 5.733055 0.972589 3.193525 35 H 2.843775 2.271753 6.226237 3.355865 4.121527 36 H 2.455752 7.215262 10.624456 6.060940 6.847765 37 H 4.433893 8.671248 11.353274 6.571036 7.224800 38 H 6.780404 10.751486 12.670527 7.972728 8.719540 39 H 7.115274 9.734397 9.794413 5.805267 7.434124 40 H 4.913055 7.366256 8.019636 3.649251 5.616276 41 H 6.573492 4.512055 2.588815 2.241306 3.710852 42 H 8.870314 4.502133 2.592585 5.981660 6.043704 43 H 7.348700 2.554140 4.505299 5.761017 5.400103 44 H 4.134860 2.330584 6.128981 3.358990 2.076921 45 H 3.529387 3.862063 6.737907 2.718522 2.041483 46 H 4.214021 4.655711 5.522566 2.602460 5.156274 47 H 3.473010 4.391838 6.613394 3.931498 5.953321 48 H 4.613645 3.484153 4.916113 3.336221 5.239886 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443690 6.405320 0.000000 9 N 9.105719 11.185247 7.626619 0.000000 10 C 1.319771 1.359460 5.725374 9.873569 0.000000 11 C 2.204370 1.319505 5.634961 11.261512 2.086265 12 C 2.432617 3.600567 3.344657 9.970655 3.469732 13 C 3.305508 4.368695 2.960934 9.981337 4.271799 14 C 4.623974 5.865237 2.476019 10.041435 5.719623 15 C 5.743748 6.870420 3.183101 10.375465 6.752967 16 C 4.732464 6.421673 1.302047 8.886547 5.991101 17 C 6.043135 8.048309 2.304977 7.760669 7.361595 18 C 5.241737 7.354237 1.379473 6.863509 6.544952 19 C 8.179256 10.317531 6.484331 1.159441 9.033167 20 C 5.604993 7.834179 2.463193 5.388823 6.826730 21 C 6.483079 8.739609 3.725901 4.831284 7.667098 22 C 7.194117 9.448418 4.870842 3.508371 8.268281 23 C 7.128993 9.333261 5.080917 2.595458 8.104460 24 C 6.335887 8.486320 4.247676 3.511127 7.307836 25 C 5.523668 7.697852 2.868410 4.834034 6.628901 26 C 4.018568 4.285607 4.427286 11.328352 4.612035 27 C 4.365294 4.326673 5.198148 11.511035 4.688480 28 C 5.433476 4.868251 6.549456 12.828199 5.511554 29 C 6.126668 5.345600 7.216116 13.907685 6.196619 30 C 5.885685 5.308496 6.686242 13.766217 6.138747 31 C 4.899871 4.799142 5.354149 12.541106 5.396334 32 H 2.098435 2.150455 6.353035 9.578043 1.080555 33 H 3.232415 2.147022 6.116156 12.203298 3.146132 34 H 3.216132 4.946118 1.958062 8.142979 4.323266 35 H 5.104999 6.113481 3.317325 10.934893 6.144653 36 H 6.911855 8.945931 3.347161 7.715844 8.219645 37 H 6.841249 9.058939 4.064258 5.635081 8.053682 38 H 8.009589 10.249808 5.828345 3.488047 9.053969 39 H 6.605763 8.634749 4.888474 3.493123 7.452357 40 H 5.142807 7.196393 2.523695 5.648589 6.217365 41 H 4.150163 4.381260 4.950243 10.713656 4.478845 42 H 7.064308 6.054621 8.291190 14.911655 7.007519 43 H 6.683326 5.996087 7.442601 14.672195 6.915443 44 H 3.257007 3.977056 4.042848 10.887021 4.123920 45 H 2.506015 4.191962 2.732081 9.123910 3.743136 46 H 5.632525 6.883344 3.003757 9.653029 6.621451 47 H 6.648072 7.870440 3.484924 10.568743 7.722406 48 H 6.080112 6.861259 4.186277 11.334102 6.941829 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337180 1.553664 0.000000 14 C 4.761938 2.550859 1.564228 0.000000 15 C 5.833859 3.921566 2.559157 1.535419 0.000000 16 C 5.437573 2.966287 2.521763 1.506240 2.487744 17 C 7.212504 4.770503 4.811634 3.916975 4.686466 18 C 6.652730 4.352508 4.260340 3.669784 4.361238 19 C 10.306375 8.898508 8.901586 8.913874 9.277650 20 C 7.350727 5.317505 5.267396 4.932845 5.495858 21 C 8.318553 6.335454 6.496502 6.138608 6.788314 22 C 9.187401 7.409356 7.560407 7.335522 7.902875 23 C 9.190689 7.607533 7.598156 7.531482 7.942855 24 C 8.322334 6.784338 6.580537 6.591669 6.877897 25 C 7.359586 5.597409 5.331608 5.231842 5.567148 26 C 3.216718 2.511639 1.526219 2.538023 3.005937 27 C 3.582460 3.564393 2.532165 3.629861 3.685219 28 C 4.221136 4.699322 3.806088 4.780547 4.691027 29 C 4.542466 5.060494 4.349805 5.134308 5.133651 30 C 4.254006 4.381353 3.848783 4.428218 4.667153 31 C 3.598166 3.107458 2.563105 3.124975 3.630954 32 H 3.129292 4.455583 5.201398 6.627368 7.606701 33 H 1.080593 2.859665 3.522783 4.816633 5.830970 34 H 4.316188 2.638481 1.924969 2.509074 3.100378 35 H 4.889737 2.755105 2.167058 1.092497 2.155541 36 H 8.137820 5.728693 5.870635 4.953838 5.686612 37 H 8.556840 6.480124 6.781995 6.302998 7.068784 38 H 10.015486 8.261182 8.516539 8.265586 8.884488 39 H 8.575149 7.250145 6.927382 7.067967 7.214941 40 H 6.825585 5.131637 4.628296 4.609058 4.786566 41 H 3.869078 3.801179 2.722643 3.871662 3.835080 42 H 5.366122 6.104773 5.432611 6.186517 6.102667 43 H 4.919729 5.064445 4.697834 5.102228 5.380717 44 H 2.747799 1.090792 2.189157 2.815249 4.232937 45 H 3.311970 1.090536 2.180823 2.756921 4.193093 46 H 6.000550 4.214465 2.776426 2.167730 1.091826 47 H 6.795975 4.718179 3.511351 2.173160 1.092572 48 H 5.799733 4.243595 2.823133 2.173484 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614886 5.704077 0.000000 20 C 3.596227 2.537583 1.474790 4.229387 0.000000 21 C 4.717066 3.035823 2.503708 3.720415 1.399738 22 C 5.972937 4.412267 3.775658 2.453942 2.420692 23 C 6.317287 5.203653 4.268072 1.436018 2.793371 24 C 5.537503 4.938157 3.764325 2.455150 2.420291 25 C 4.154662 3.755660 2.486407 3.722003 1.399277 26 C 3.866628 6.242960 5.753337 10.277069 6.758113 27 C 4.884593 7.245712 6.565026 10.525010 7.378989 28 C 6.140568 8.538873 7.918991 11.862986 8.760876 29 C 6.585635 8.989740 8.556240 12.902988 9.549135 30 C 5.872476 8.208188 7.956054 12.710555 9.084783 31 C 4.525194 6.841840 6.597658 11.464510 7.750388 32 H 6.781959 7.970095 7.065817 8.832565 7.136529 33 H 5.700797 7.615735 7.189110 11.217922 8.038343 34 H 2.479569 4.222735 3.202964 7.086537 3.794581 35 H 2.119707 4.264308 4.328190 9.793877 5.699116 36 H 3.490782 1.079680 2.207596 6.609803 2.938252 37 H 4.822497 2.754691 2.728541 4.585843 2.160122 38 H 6.860709 5.079274 4.649736 2.673198 3.404058 39 H 6.179361 5.874807 4.633353 2.675337 3.403549 40 H 3.775276 4.020600 2.684585 4.596123 2.149597 41 H 4.907689 7.152035 6.296762 9.770720 6.924020 42 H 7.651291 10.057805 9.634461 13.922837 10.621529 43 H 6.514343 8.763224 8.652157 13.598584 9.855768 44 H 3.363179 5.099299 4.955698 9.798675 6.064361 45 H 2.570593 3.919993 3.501821 8.038567 4.420459 46 H 2.772216 4.812146 4.206765 8.592337 5.106043 47 H 2.698625 4.503679 4.416124 9.461889 5.608572 48 H 3.440169 5.717932 5.414123 10.252272 6.540060 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424421 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386191 0.000000 26 C 8.011951 9.051551 9.013240 7.921666 6.717015 27 C 8.691331 9.597302 9.360669 8.157156 7.078620 28 C 10.074562 10.981156 10.722680 9.499515 8.444700 29 C 10.824750 11.831000 11.699899 10.532570 9.396435 30 C 10.294978 11.401244 11.432299 10.358942 9.133972 31 C 8.937223 10.067440 10.157635 9.134203 7.877395 32 H 7.884748 8.316467 8.048735 7.308312 6.822339 33 H 9.037797 9.992721 10.050871 9.161526 8.116358 34 H 5.109505 5.993623 5.834017 4.725296 3.547727 35 H 6.792915 8.061739 8.388265 7.536503 6.163630 36 H 2.942318 4.260860 5.270820 5.277686 4.278145 37 H 1.084626 2.134056 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143581 1.083584 41 H 8.255232 9.046323 8.677650 7.421542 6.444711 42 H 11.903079 12.898364 12.739657 11.552904 10.438402 43 H 11.018451 12.176872 12.291718 11.265086 10.007484 44 H 7.000005 8.153908 8.478039 7.725985 6.500740 45 H 5.337196 6.428509 6.729884 6.029894 4.854286 46 H 6.465404 7.451317 7.320976 6.159249 4.928394 47 H 6.815502 7.970814 8.111594 7.136357 5.821208 48 H 7.845687 8.947467 8.940112 7.825685 6.543614 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381853 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393565 1.384121 32 H 5.587390 5.527047 6.319618 7.093033 7.141185 33 H 3.025248 3.484316 3.859385 3.866105 3.446638 34 H 3.197645 3.607280 4.992090 5.876077 5.636048 35 H 2.755054 4.037043 4.995839 5.051326 4.095364 36 H 7.296156 8.320572 9.608495 10.028515 9.202197 37 H 8.305364 9.125044 10.493240 11.128515 10.474537 38 H 10.022004 10.612316 11.996788 12.816251 12.340813 39 H 8.152649 8.204506 9.494796 10.621059 10.588569 40 H 5.913646 6.160949 7.505685 8.506709 8.335249 41 H 2.145114 1.081632 2.146740 3.402984 3.867630 42 H 3.907022 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378709 2.163019 1.083473 44 H 2.742767 3.979518 4.913134 4.970635 4.044543 45 H 3.460886 4.470096 5.690307 6.118327 5.426235 46 H 3.332866 3.680635 4.776836 5.483701 5.255695 47 H 4.013058 4.745877 5.672858 5.998128 5.434930 48 H 2.670596 3.206678 3.961761 4.279704 3.886851 31 32 33 34 35 31 C 0.000000 32 H 6.437152 0.000000 33 H 2.993319 4.160338 0.000000 34 H 4.436632 4.958360 4.884170 0.000000 35 H 2.819595 7.126023 4.741567 3.508687 0.000000 36 H 7.838542 8.779256 8.548232 5.261738 5.209639 37 H 9.095385 8.337768 9.212663 5.638243 6.803804 38 H 10.992789 9.058341 10.826728 7.013407 8.929185 39 H 9.439353 7.363465 9.437598 5.009997 8.075416 40 H 7.136072 6.478623 7.539083 2.774341 5.623987 41 H 3.366608 5.173975 4.051434 3.164302 4.520064 42 H 3.386842 7.856824 4.628271 6.928965 6.059279 43 H 2.135005 7.936414 3.983333 6.557895 4.567540 44 H 2.810591 5.157992 2.719129 3.625195 2.574303 45 H 4.109544 4.589601 3.806418 2.529281 3.066526 46 H 4.262942 7.368021 6.152750 2.669521 3.060922 47 H 4.439509 8.573531 6.761627 3.917015 2.516633 48 H 3.085157 7.837750 5.633643 3.761343 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338059 0.000000 38 H 4.727833 2.459739 0.000000 39 H 6.288203 4.955478 4.299761 0.000000 40 H 4.743347 4.295830 4.955540 2.474403 0.000000 41 H 8.227746 8.800682 10.083612 7.366347 5.482513 42 H 11.092607 12.211651 13.887970 11.601033 9.529118 43 H 9.707707 11.113872 13.084416 11.547465 9.250660 44 H 5.989809 6.999226 8.949861 8.252403 6.082198 45 H 4.826050 5.437007 7.240115 6.607463 4.563394 46 H 5.823485 6.903860 8.479483 6.379720 4.038534 47 H 5.396103 7.008622 8.906647 7.546223 5.147710 48 H 6.715942 8.127131 9.938882 8.087288 5.699944 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461281 5.967127 4.524951 0.000000 45 H 4.538954 7.173221 6.080797 1.773296 0.000000 46 H 3.519315 6.444920 6.090745 4.761705 4.402394 47 H 4.913833 6.919141 6.016437 4.918358 4.848098 48 H 3.562812 5.182202 4.586547 4.428904 4.752025 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327050 0.0729531 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5776970010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5352459251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 3101 1633. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2932 901. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000000392 0.000000186 2 9 0.000000138 0.000001071 0.000000748 3 9 -0.000000310 0.000000808 -0.000000005 4 8 -0.000000092 0.000000126 -0.000000096 5 7 0.000000559 -0.000000178 0.000000709 6 7 0.000000494 -0.000000371 0.000000149 7 7 0.000000858 -0.000000140 0.000000615 8 7 -0.000000183 0.000000006 -0.000000309 9 7 -0.000000171 -0.000002206 -0.000001264 10 6 0.000000597 -0.000000644 0.000000508 11 6 0.000000338 -0.000000079 0.000000724 12 6 0.000000446 0.000000235 0.000000425 13 6 -0.000000097 0.000000331 0.000000219 14 6 -0.000000110 0.000000617 0.000000138 15 6 -0.000000539 0.000000749 -0.000000170 16 6 -0.000000030 0.000000273 0.000000122 17 6 -0.000000045 -0.000000062 0.000000029 18 6 -0.000000024 -0.000000261 -0.000000276 19 6 -0.000000388 -0.000001642 -0.000001314 20 6 -0.000000107 -0.000000665 -0.000000463 21 6 0.000000047 -0.000000957 -0.000000322 22 6 0.000000091 -0.000001427 -0.000000695 23 6 -0.000000035 -0.000001515 -0.000000788 24 6 -0.000000302 -0.000001106 -0.000000785 25 6 -0.000000117 -0.000000810 -0.000000684 26 6 -0.000000022 0.000000693 0.000000219 27 6 -0.000000260 0.000000634 0.000000205 28 6 -0.000000224 0.000000867 0.000000192 29 6 -0.000000141 0.000001206 0.000000446 30 6 -0.000000049 0.000001224 0.000000698 31 6 0.000000214 0.000000894 0.000000505 32 1 0.000000731 -0.000000855 0.000000343 33 1 0.000000575 0.000000396 0.000000805 34 1 -0.000000134 -0.000000097 -0.000000186 35 1 -0.000000021 0.000000772 0.000000364 36 1 0.000000016 -0.000000187 0.000000017 37 1 0.000000124 -0.000000865 -0.000000243 38 1 0.000000075 -0.000001540 -0.000000668 39 1 -0.000000416 -0.000001222 -0.000001090 40 1 -0.000000339 -0.000000552 -0.000000694 41 1 -0.000000256 0.000000376 -0.000000114 42 1 -0.000000138 0.000001386 0.000000513 43 1 0.000000089 0.000001487 0.000000857 44 1 0.000000437 0.000000351 0.000000730 45 1 0.000000371 -0.000000033 0.000000339 46 1 -0.000000586 0.000000588 -0.000000369 47 1 -0.000000565 0.000000930 -0.000000196 48 1 -0.000000525 0.000001003 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002206 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000377 RMS 0.000000082 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.53D-10 DEPred=-1.99D-12 R= 7.69D+01 Trust test= 7.69D+01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00273 0.00431 0.00507 0.00708 0.00871 Eigenvalues --- 0.01045 0.01096 0.01438 0.01648 0.01822 Eigenvalues --- 0.01952 0.02038 0.02099 0.02119 0.02152 Eigenvalues --- 0.02161 0.02174 0.02194 0.02206 0.02211 Eigenvalues --- 0.02223 0.02226 0.02229 0.02245 0.02250 Eigenvalues --- 0.02267 0.02281 0.02300 0.02331 0.02489 Eigenvalues --- 0.02754 0.03237 0.04020 0.04603 0.04945 Eigenvalues --- 0.05130 0.05446 0.05543 0.05616 0.05831 Eigenvalues --- 0.05989 0.06283 0.06583 0.06809 0.07994 Eigenvalues --- 0.08151 0.08901 0.09386 0.10457 0.12648 Eigenvalues --- 0.14575 0.15262 0.15781 0.15871 0.15991 Eigenvalues --- 0.15999 0.16001 0.16001 0.16007 0.16010 Eigenvalues --- 0.16015 0.16059 0.16254 0.17433 0.18859 Eigenvalues --- 0.19593 0.19832 0.21642 0.21973 0.22370 Eigenvalues --- 0.22818 0.23008 0.23470 0.24113 0.24150 Eigenvalues --- 0.24505 0.24818 0.24920 0.25003 0.25164 Eigenvalues --- 0.25472 0.25936 0.26708 0.27128 0.27396 Eigenvalues --- 0.28943 0.29594 0.30285 0.31076 0.31863 Eigenvalues --- 0.33126 0.33740 0.34445 0.34577 0.34613 Eigenvalues --- 0.34815 0.34859 0.35055 0.35376 0.35469 Eigenvalues --- 0.35502 0.35553 0.35560 0.35600 0.35678 Eigenvalues --- 0.35886 0.35954 0.36183 0.36825 0.37945 Eigenvalues --- 0.38954 0.39899 0.41695 0.42571 0.43203 Eigenvalues --- 0.43593 0.45049 0.45861 0.46217 0.46631 Eigenvalues --- 0.46989 0.47128 0.47548 0.47609 0.47943 Eigenvalues --- 0.48527 0.49360 0.49794 0.51955 0.52864 Eigenvalues --- 0.53323 0.53839 0.56143 0.56866 0.59715 Eigenvalues --- 0.63634 0.69221 1.27441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.23501 0.43777 0.25263 0.03353 0.04106 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 0.00000 0.00000 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64420 0.00000 0.00000 0.00000 0.00000 2.64420 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61769 0.00000 0.00000 0.00000 0.00000 2.61769 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61561 0.00000 0.00000 0.00000 0.00000 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86589 0.00000 0.00000 0.00000 0.00000 1.86589 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A5 2.26012 0.00000 0.00000 0.00000 0.00000 2.26012 A6 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A7 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A8 1.95869 0.00000 0.00000 0.00000 0.00000 1.95869 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 A11 2.15025 0.00000 0.00000 0.00000 0.00000 2.15025 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A17 1.85658 0.00000 0.00000 0.00000 0.00000 1.85658 A18 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A19 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A20 1.89838 0.00000 0.00000 0.00000 0.00000 1.89838 A21 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A22 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0.00000 0.00000 0.00000 0.00000 3.13927 D71 3.10257 0.00000 0.00000 0.00000 0.00000 3.10257 D72 -0.02688 0.00000 0.00000 0.00000 0.00000 -0.02688 D73 2.83063 0.00000 0.00000 0.00000 0.00000 2.83063 D74 -0.30994 0.00000 0.00000 0.00000 0.00000 -0.30994 D75 -0.32366 0.00000 0.00000 0.00000 0.00000 -0.32366 D76 2.81896 0.00000 0.00000 0.00000 0.00000 2.81896 D77 3.13005 0.00000 0.00000 0.00000 0.00000 3.13005 D78 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03172 D79 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D80 3.10886 0.00000 0.00000 0.00000 0.00000 3.10886 D81 -3.13365 0.00000 0.00000 0.00000 0.00000 -3.13365 D82 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D83 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D84 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D87 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11439 D88 0.01713 0.00000 0.00000 0.00000 0.00000 0.01713 D89 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D90 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D91 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D96 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D101 -3.10734 0.00000 0.00000 0.00000 0.00000 -3.10734 D102 0.02524 0.00000 0.00000 0.00000 0.00000 0.02524 D103 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D104 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D105 -0.02531 0.00000 0.00000 0.00000 0.00000 -0.02531 D106 3.10552 0.00000 0.00000 0.00000 0.00000 3.10552 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D110 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D111 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D112 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13185 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D116 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D117 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D122 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.084468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989546 7.925651 6.668882 2 9 0 -2.026910 10.803026 2.837056 3 9 0 2.392314 9.501239 -0.017311 4 8 0 1.075135 8.397558 4.448429 5 7 0 1.119738 11.156874 5.091451 6 7 0 2.130780 10.894195 5.949680 7 7 0 2.731804 12.509999 4.484674 8 7 0 -0.506586 7.357912 6.483924 9 7 0 3.781662 4.284409 11.991176 10 6 0 3.068873 11.730127 5.545953 11 6 0 1.499565 12.115141 4.226281 12 6 0 -0.106808 10.393299 5.137321 13 6 0 -0.065822 9.168203 4.182684 14 6 0 -1.361617 8.311126 4.364732 15 6 0 -1.361159 7.093721 3.429086 16 6 0 -1.492946 7.854358 5.794024 17 6 0 -2.206196 7.239654 8.036425 18 6 0 -0.887365 7.011428 7.763729 19 6 0 2.994298 4.749080 11.278124 20 6 0 0.112473 6.436283 8.682716 21 6 0 -0.105112 6.411609 10.065218 22 6 0 0.834167 5.856797 10.919478 23 6 0 2.017053 5.323033 10.396242 24 6 0 2.250148 5.351792 9.017429 25 6 0 1.301875 5.905410 8.171372 26 6 0 0.051382 9.656433 2.741420 27 6 0 1.177144 9.340403 1.983310 28 6 0 1.296374 9.820570 0.689097 29 6 0 0.328567 10.617972 0.100597 30 6 0 -0.800132 10.940085 0.845866 31 6 0 -0.917286 10.458272 2.138121 32 1 0 4.029212 11.783872 6.038357 33 1 0 0.854215 12.487433 3.443592 34 1 0 0.936669 7.976381 5.314089 35 1 0 -2.220454 8.943208 4.127202 36 1 0 -2.754134 7.026742 8.942042 37 1 0 -1.006538 6.845165 10.484591 38 1 0 0.661174 5.842941 11.989449 39 1 0 3.168698 4.939924 8.615308 40 1 0 1.476763 5.925038 7.102174 41 1 0 1.956956 8.727252 2.414431 42 1 0 0.457951 10.976739 -0.913210 43 1 0 -1.589090 11.560225 0.437349 44 1 0 -0.944061 11.045914 4.886464 45 1 0 -0.220988 10.056630 6.168284 46 1 0 -0.475021 6.482308 3.610794 47 1 0 -2.251598 6.483267 3.596951 48 1 0 -1.354983 7.414310 2.384906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887621 0.000000 3 F 8.726515 5.419557 0.000000 4 O 4.655614 4.243286 4.784967 0.000000 5 N 5.460339 3.887016 5.519060 2.833600 0.000000 6 N 5.962151 5.194528 6.133001 3.098602 1.351948 7 N 7.649893 5.317307 5.425473 4.433738 2.190407 8 N 2.553748 5.242121 7.433944 2.779558 4.360736 9 N 9.350654 12.650288 13.166220 9.007570 10.095683 10 C 7.241509 5.845053 6.031217 4.035538 2.081903 11 C 6.608346 4.010937 5.063354 3.748321 1.345757 12 C 4.092083 3.024216 5.797552 2.419616 1.445533 13 C 4.034015 2.886039 4.877838 1.402247 2.487211 14 C 2.847428 2.997661 5.891576 2.439720 3.844935 15 C 3.720219 3.814796 5.635811 2.945264 5.042571 16 C 1.735013 4.209919 7.181858 2.949701 4.269232 17 C 1.718838 6.305807 9.545875 4.998159 5.922780 18 C 2.540406 6.320355 8.803411 4.094384 5.324872 19 C 8.194029 11.537522 12.269159 7.977425 9.102127 20 C 3.987013 7.603758 9.501689 4.764714 6.016290 21 C 4.706101 8.673187 10.836990 6.073327 6.982561 22 C 6.080173 9.898307 11.632847 6.956149 7.882783 23 C 6.762608 10.174735 11.226768 6.761390 7.935974 24 C 6.292442 9.284729 9.943071 5.615435 7.098599 25 C 4.975455 7.970093 9.009638 4.485813 6.090727 26 C 5.260019 2.375525 3.621415 2.355146 2.985858 27 C 6.427862 3.624101 2.346272 2.641245 3.600472 28 C 7.597213 4.077151 1.342412 4.025728 4.604088 29 C 7.835868 3.615345 2.349478 4.938749 5.081829 30 C 6.912876 2.342778 3.606530 4.791610 4.664535 31 C 5.588938 1.355961 4.063896 3.681550 3.655088 32 H 8.034077 6.920042 6.675399 4.766714 3.123266 33 H 6.781360 3.392048 4.822961 4.217296 2.134557 34 H 4.153698 4.786273 5.733055 0.972589 3.193527 35 H 2.843775 2.271752 6.226237 3.355865 4.121526 36 H 2.455752 7.215264 10.624456 6.060940 6.847768 37 H 4.433893 8.671252 11.353276 6.571038 7.224807 38 H 6.780404 10.751490 12.670528 7.972730 8.719549 39 H 7.115273 9.734398 9.794411 5.805267 7.434129 40 H 4.913055 7.366255 8.019634 3.649250 5.616278 41 H 6.573492 4.512055 2.588815 2.241306 3.710853 42 H 8.870314 4.502133 2.592585 5.981660 6.043704 43 H 7.348700 2.554140 4.505299 5.761017 5.400102 44 H 4.134859 2.330585 6.128983 3.358990 2.076921 45 H 3.529389 3.862064 6.737907 2.718521 2.041483 46 H 4.214021 4.655710 5.522563 2.602460 5.156274 47 H 3.473010 4.391838 6.613393 3.931498 5.953322 48 H 4.613644 3.484153 4.916112 3.336222 5.239887 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443694 6.405323 0.000000 9 N 9.105732 11.185263 7.626619 0.000000 10 C 1.319771 1.359460 5.725378 9.873585 0.000000 11 C 2.204370 1.319505 5.634964 11.261524 2.086265 12 C 2.432617 3.600567 3.344658 9.970660 3.469732 13 C 3.305508 4.368696 2.960934 9.981339 4.271799 14 C 4.623975 5.865238 2.476019 10.041435 5.719623 15 C 5.743748 6.870421 3.183100 10.375463 6.752968 16 C 4.732466 6.421675 1.302047 8.886547 5.991103 17 C 6.043140 8.048312 2.304977 7.760668 7.361600 18 C 5.241742 7.354242 1.379473 6.863508 6.544958 19 C 8.179268 10.317545 6.484331 1.159441 9.033181 20 C 5.605000 7.834186 2.463193 5.388823 6.826739 21 C 6.483089 8.739618 3.725901 4.831284 7.667109 22 C 7.194128 9.448430 4.870842 3.508371 8.268294 23 C 7.129004 9.333273 5.080917 2.595458 8.104473 24 C 6.335895 8.486330 4.247676 3.511127 7.307846 25 C 5.523674 7.697859 2.868410 4.834034 6.628909 26 C 4.018567 4.285607 4.427286 11.328354 4.612034 27 C 4.365292 4.326675 5.198148 11.511037 4.688480 28 C 5.433474 4.868253 6.549455 12.828200 5.511553 29 C 6.126666 5.345600 7.216116 13.907687 6.196618 30 C 5.885683 5.308495 6.686242 13.766219 6.138745 31 C 4.899869 4.799141 5.354149 12.541108 5.396332 32 H 2.098435 2.150455 6.353039 9.578062 1.080555 33 H 3.232415 2.147022 6.116158 12.203309 3.146132 34 H 3.216134 4.946123 1.958061 8.142981 4.323270 35 H 5.104999 6.113481 3.317325 10.934893 6.144653 36 H 6.911860 8.945935 3.347161 7.715843 8.219651 37 H 6.841259 9.058948 4.064258 5.635080 8.053693 38 H 8.009602 10.249821 5.828345 3.488047 9.053983 39 H 6.605770 8.634759 4.888474 3.493123 7.452367 40 H 5.142811 7.196398 2.523694 5.648589 6.217371 41 H 4.150161 4.381263 4.950242 10.713657 4.478844 42 H 7.064306 6.054621 8.291189 14.911656 7.007517 43 H 6.683324 5.996085 7.442601 14.672198 6.915441 44 H 3.257007 3.977055 4.042848 10.887026 4.123920 45 H 2.506016 4.191962 2.732082 9.123915 3.743137 46 H 5.632525 6.883346 3.003757 9.653026 6.621452 47 H 6.648072 7.870441 3.484923 10.568738 7.722407 48 H 6.080112 6.861261 4.186276 11.334100 6.941830 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337181 1.553664 0.000000 14 C 4.761938 2.550859 1.564227 0.000000 15 C 5.833860 3.921566 2.559158 1.535419 0.000000 16 C 5.437574 2.966287 2.521763 1.506240 2.487743 17 C 7.212506 4.770505 4.811635 3.916975 4.686465 18 C 6.652733 4.352510 4.260340 3.669783 4.361236 19 C 10.306385 8.898513 8.901588 8.913874 9.277648 20 C 7.350732 5.317508 5.267396 4.932845 5.495857 21 C 8.318560 6.335458 6.496504 6.138608 6.788312 22 C 9.187410 7.409361 7.560409 7.335522 7.902873 23 C 9.190698 7.607538 7.598158 7.531482 7.942853 24 C 8.322342 6.784341 6.580538 6.591668 6.877895 25 C 7.359591 5.597410 5.331609 5.231842 5.567146 26 C 3.216720 2.511639 1.526219 2.538023 3.005937 27 C 3.582463 3.564394 2.532165 3.629861 3.685219 28 C 4.221139 4.699322 3.806088 4.780547 4.691026 29 C 4.542468 5.060495 4.349805 5.134307 5.133650 30 C 4.254006 4.381353 3.848783 4.428218 4.667151 31 C 3.598165 3.107458 2.563105 3.124974 3.630953 32 H 3.129292 4.455583 5.201398 6.627369 7.606702 33 H 1.080593 2.859665 3.522785 4.816633 5.830972 34 H 4.316192 2.638481 1.924969 2.509074 3.100377 35 H 4.889736 2.755105 2.167058 1.092497 2.155541 36 H 8.137823 5.728695 5.870636 4.953838 5.686611 37 H 8.556847 6.480128 6.781997 6.302998 7.068782 38 H 10.015496 8.261187 8.516541 8.265587 8.884486 39 H 8.575157 7.250147 6.927382 7.067967 7.214939 40 H 6.825588 5.131637 4.628295 4.609057 4.786564 41 H 3.869082 3.801179 2.722643 3.871661 3.835080 42 H 5.366124 6.104774 5.432611 6.186517 6.102665 43 H 4.919728 5.064446 4.697834 5.102228 5.380716 44 H 2.747798 1.090792 2.189157 2.815248 4.232936 45 H 3.311969 1.090536 2.180822 2.756922 4.193093 46 H 6.000552 4.214465 2.776425 2.167729 1.091826 47 H 6.795975 4.718179 3.511351 2.173160 1.092572 48 H 5.799734 4.243595 2.823134 2.173485 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614886 5.704077 0.000000 20 C 3.596227 2.537583 1.474790 4.229387 0.000000 21 C 4.717066 3.035822 2.503708 3.720415 1.399738 22 C 5.972938 4.412266 3.775658 2.453942 2.420692 23 C 6.317287 5.203653 4.268072 1.436018 2.793371 24 C 5.537502 4.938157 3.764325 2.455150 2.420291 25 C 4.154661 3.755660 2.486407 3.722002 1.399277 26 C 3.866628 6.242961 5.753337 10.277071 6.758113 27 C 4.884593 7.245712 6.565026 10.525011 7.378989 28 C 6.140567 8.538873 7.918991 11.862987 8.760876 29 C 6.585634 8.989740 8.556240 12.902989 9.549135 30 C 5.872476 8.208188 7.956054 12.710557 9.084784 31 C 4.525194 6.841841 6.597659 11.464512 7.750389 32 H 6.781962 7.970101 7.065823 8.832582 7.136539 33 H 5.700797 7.615735 7.189112 11.217931 8.038347 34 H 2.479568 4.222734 3.202963 7.086539 3.794582 35 H 2.119707 4.264308 4.328190 9.793877 5.699116 36 H 3.490782 1.079680 2.207596 6.609802 2.938252 37 H 4.822497 2.754690 2.728541 4.585843 2.160122 38 H 6.860709 5.079273 4.649736 2.673198 3.404058 39 H 6.179361 5.874807 4.633353 2.675337 3.403549 40 H 3.775275 4.020600 2.684585 4.596123 2.149597 41 H 4.907689 7.152035 6.296761 9.770720 6.924019 42 H 7.651290 10.057805 9.634461 13.922838 10.621529 43 H 6.514342 8.763225 8.652157 13.598586 9.855768 44 H 3.363178 5.099299 4.955698 9.798679 6.064362 45 H 2.570594 3.919995 3.501823 8.038571 4.420462 46 H 2.772217 4.812146 4.206764 8.592334 5.106041 47 H 2.698624 4.503677 4.416121 9.461884 5.608569 48 H 3.440169 5.717931 5.414122 10.252269 6.540059 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424421 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386191 0.000000 26 C 8.011953 9.051553 9.013241 7.921666 6.717015 27 C 8.691332 9.597303 9.360669 8.157156 7.078619 28 C 10.074563 10.981157 10.722680 9.499515 8.444699 29 C 10.824751 11.831001 11.699900 10.532570 9.396434 30 C 10.294980 11.401246 11.432300 10.358942 9.133971 31 C 8.937225 10.067442 10.157637 9.134203 7.877395 32 H 7.884761 8.316482 8.048751 7.308324 6.822348 33 H 9.037803 9.992728 10.050879 9.161533 8.116363 34 H 5.109506 5.993624 5.834018 4.725296 3.547727 35 H 6.792915 8.061740 8.388265 7.536503 6.163630 36 H 2.942317 4.260860 5.270819 5.277686 4.278145 37 H 1.084626 2.134056 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143580 1.083584 41 H 8.255232 9.046324 8.677650 7.421541 6.444710 42 H 11.903081 12.898365 12.739658 11.552904 10.438401 43 H 11.018453 12.176875 12.291720 11.265086 10.007483 44 H 7.000008 8.153912 8.478043 7.725987 6.500741 45 H 5.337200 6.428514 6.729888 6.029896 4.854287 46 H 6.465402 7.451315 7.320973 6.159246 4.928391 47 H 6.815499 7.970810 8.111589 7.136353 5.821204 48 H 7.845686 8.947465 8.940110 7.825683 6.543613 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381853 1.390375 0.000000 31 C 1.394716 2.379125 2.721511 2.393565 1.384121 32 H 5.587388 5.527045 6.319615 7.093031 7.141183 33 H 3.025251 3.484322 3.859392 3.866110 3.446640 34 H 3.197645 3.607280 4.992090 5.876077 5.636048 35 H 2.755054 4.037042 4.995839 5.051326 4.095364 36 H 7.296157 8.320572 9.608495 10.028515 9.202198 37 H 8.305366 9.125045 10.493242 11.128517 10.474540 38 H 10.022006 10.612317 11.996790 12.816253 12.340816 39 H 8.152649 8.204505 9.494795 10.621058 10.588568 40 H 5.913645 6.160946 7.505682 8.506707 8.335247 41 H 2.145113 1.081632 2.146740 3.402984 3.867630 42 H 3.907022 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378709 2.163019 1.083473 44 H 2.742768 3.979520 4.913136 4.970638 4.044546 45 H 3.460887 4.470096 5.690307 6.118328 5.426236 46 H 3.332864 3.680634 4.776834 5.483699 5.255692 47 H 4.013058 4.745876 5.672857 5.998127 5.434929 48 H 2.670596 3.206678 3.961760 4.279703 3.886849 31 32 33 34 35 31 C 0.000000 32 H 6.437150 0.000000 33 H 2.993320 4.160338 0.000000 34 H 4.436632 4.958364 4.884174 0.000000 35 H 2.819594 7.126023 4.741566 3.508687 0.000000 36 H 7.838543 8.779262 8.548233 5.261738 5.209639 37 H 9.095387 8.337781 9.212668 5.638244 6.803805 38 H 10.992792 9.058358 10.826736 7.013409 8.929186 39 H 9.439353 7.363477 9.437605 5.009998 8.075416 40 H 7.136071 6.478629 7.539087 2.774339 5.623986 41 H 3.366608 5.173974 4.051441 3.164301 4.520064 42 H 3.386842 7.856821 4.628276 6.928965 6.059278 43 H 2.135005 7.936411 3.983334 6.557895 4.567539 44 H 2.810593 5.157992 2.719128 3.625195 2.574301 45 H 4.109545 4.589601 3.806417 2.529280 3.066527 46 H 4.262940 7.368022 6.152752 2.669520 3.060922 47 H 4.439509 8.573532 6.761627 3.917014 2.516634 48 H 3.085156 7.837750 5.633645 3.761344 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338058 0.000000 38 H 4.727832 2.459739 0.000000 39 H 6.288203 4.955478 4.299761 0.000000 40 H 4.743348 4.295830 4.955540 2.474403 0.000000 41 H 8.227746 8.800683 10.083614 7.366345 5.482511 42 H 11.092608 12.211653 13.887972 11.601032 9.529115 43 H 9.707708 11.113875 13.084419 11.547465 9.250658 44 H 5.989809 6.999229 8.949866 8.252404 6.082198 45 H 4.826053 5.437012 7.240121 6.607465 4.563394 46 H 5.823484 6.903858 8.479480 6.379718 4.038533 47 H 5.396101 7.008618 8.906643 7.546219 5.147707 48 H 6.715941 8.127130 9.938880 8.087286 5.699942 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461282 5.967130 4.524953 0.000000 45 H 4.538953 7.173221 6.080799 1.773296 0.000000 46 H 3.519314 6.444917 6.090742 4.761704 4.402393 47 H 4.913833 6.919140 6.016436 4.918357 4.848098 48 H 3.562812 5.182200 4.586545 4.428904 4.752026 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327050 0.0729530 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5774655629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5350144925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2299 2141. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3130 1506. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000386 0.000000230 2 9 0.000000193 0.000001048 0.000000739 3 9 -0.000000338 0.000000807 0.000000007 4 8 -0.000000070 0.000000072 -0.000000154 5 7 0.000000437 -0.000000028 0.000000429 6 7 0.000000519 -0.000000439 0.000000444 7 7 0.000000686 -0.000000336 0.000000598 8 7 -0.000000072 -0.000000079 -0.000000115 9 7 -0.000000184 -0.000002093 -0.000001290 10 6 0.000000658 -0.000000510 0.000000458 11 6 0.000000600 0.000000019 0.000000665 12 6 0.000000362 0.000000156 0.000000435 13 6 -0.000000028 0.000000352 0.000000255 14 6 -0.000000146 0.000000598 0.000000082 15 6 -0.000000506 0.000000767 -0.000000156 16 6 -0.000000113 0.000000281 0.000000017 17 6 0.000000042 -0.000000081 -0.000000056 18 6 -0.000000089 -0.000000279 -0.000000179 19 6 -0.000000053 -0.000001916 -0.000001000 20 6 -0.000000137 -0.000000670 -0.000000445 21 6 0.000000025 -0.000000918 -0.000000470 22 6 -0.000000087 -0.000001263 -0.000000604 23 6 -0.000000164 -0.000001409 -0.000000901 24 6 -0.000000265 -0.000001154 -0.000001026 25 6 -0.000000269 -0.000000800 -0.000000678 26 6 -0.000000020 0.000000645 0.000000290 27 6 -0.000000147 0.000000588 0.000000064 28 6 -0.000000255 0.000000879 0.000000207 29 6 -0.000000111 0.000001199 0.000000479 30 6 0.000000033 0.000001260 0.000000615 31 6 -0.000000017 0.000001021 0.000000561 32 1 0.000000700 -0.000000865 0.000000368 33 1 0.000000603 0.000000335 0.000000842 34 1 -0.000000142 -0.000000086 -0.000000174 35 1 -0.000000051 0.000000811 0.000000349 36 1 0.000000057 -0.000000159 -0.000000034 37 1 0.000000176 -0.000000859 -0.000000239 38 1 0.000000123 -0.000001511 -0.000000604 39 1 -0.000000368 -0.000001269 -0.000001081 40 1 -0.000000345 -0.000000596 -0.000000691 41 1 -0.000000263 0.000000346 -0.000000110 42 1 -0.000000143 0.000001397 0.000000541 43 1 0.000000105 0.000001500 0.000000877 44 1 0.000000436 0.000000385 0.000000689 45 1 0.000000350 -0.000000059 0.000000413 46 1 -0.000000574 0.000000568 -0.000000366 47 1 -0.000000589 0.000000932 -0.000000192 48 1 -0.000000526 0.000001026 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000164 RMS 0.000000035 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 23 24 25 DE= 4.09D-12 DEPred=-3.08D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 9.69D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00270 0.00329 0.00431 0.00540 0.00847 Eigenvalues --- 0.01079 0.01253 0.01380 0.01653 0.01842 Eigenvalues --- 0.01964 0.02041 0.02101 0.02125 0.02160 Eigenvalues --- 0.02168 0.02190 0.02196 0.02209 0.02212 Eigenvalues --- 0.02223 0.02229 0.02238 0.02245 0.02267 Eigenvalues --- 0.02271 0.02294 0.02304 0.02486 0.02585 Eigenvalues --- 0.03047 0.03275 0.04073 0.04800 0.05013 Eigenvalues --- 0.05213 0.05360 0.05577 0.05613 0.05803 Eigenvalues --- 0.06129 0.06648 0.06808 0.07105 0.08103 Eigenvalues --- 0.08537 0.08651 0.09727 0.10529 0.13268 Eigenvalues --- 0.14348 0.15390 0.15778 0.15861 0.15974 Eigenvalues --- 0.15994 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16022 0.16043 0.16183 0.17473 0.18878 Eigenvalues --- 0.19200 0.20168 0.21563 0.22062 0.22155 Eigenvalues --- 0.22799 0.23155 0.23472 0.23979 0.24152 Eigenvalues --- 0.24511 0.24900 0.24922 0.25007 0.25285 Eigenvalues --- 0.25783 0.25903 0.27268 0.27299 0.28303 Eigenvalues --- 0.29098 0.29762 0.30510 0.31187 0.32480 Eigenvalues --- 0.33140 0.34001 0.34497 0.34582 0.34616 Eigenvalues --- 0.34842 0.34963 0.35227 0.35355 0.35503 Eigenvalues --- 0.35527 0.35556 0.35602 0.35619 0.35823 Eigenvalues --- 0.35862 0.36068 0.36318 0.36953 0.37652 Eigenvalues --- 0.39245 0.40924 0.42409 0.43052 0.43334 Eigenvalues --- 0.44248 0.45216 0.45799 0.45949 0.46681 Eigenvalues --- 0.47043 0.47283 0.47436 0.47771 0.48230 Eigenvalues --- 0.48781 0.49749 0.50365 0.51551 0.52822 Eigenvalues --- 0.53449 0.53860 0.56469 0.59503 0.61191 Eigenvalues --- 0.63239 0.68889 1.27738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.56625 0.27085 0.26051 -0.13412 0.03651 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 0.00000 0.00000 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64420 0.00000 0.00000 0.00000 0.00000 2.64420 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61769 0.00000 0.00000 0.00000 0.00000 2.61769 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61561 0.00000 0.00000 0.00000 0.00000 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86589 0.00000 0.00000 0.00000 0.00000 1.86589 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A5 2.26012 0.00000 0.00000 0.00000 0.00000 2.26012 A6 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A7 1.78519 0.00000 0.00000 0.00000 0.00000 1.78519 A8 1.95869 0.00000 0.00000 0.00000 0.00000 1.95869 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 A11 2.15025 0.00000 0.00000 0.00000 0.00000 2.15025 A12 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A13 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95480 0.00000 0.00000 0.00000 0.00000 1.95480 A16 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A17 1.85658 0.00000 0.00000 0.00000 0.00000 1.85658 A18 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A19 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A20 1.89838 0.00000 0.00000 0.00000 0.00000 1.89838 A21 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A25 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A26 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A27 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A28 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A31 1.90337 0.00000 0.00000 0.00000 0.00000 1.90337 A32 1.88938 0.00000 0.00000 0.00000 0.00000 1.88938 A33 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A34 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A35 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A36 1.89970 0.00000 0.00000 0.00000 0.00000 1.89970 A37 1.89532 0.00000 0.00000 0.00000 0.00000 1.89532 A38 1.89175 0.00000 0.00000 0.00000 0.00000 1.89175 A39 1.98443 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14269 0.00000 0.00000 0.00000 0.00000 2.14269 A41 2.15599 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.117392D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989547 7.925651 6.668882 2 9 0 -2.026910 10.803025 2.837055 3 9 0 2.392315 9.501241 -0.017310 4 8 0 1.075134 8.397558 4.448429 5 7 0 1.119738 11.156873 5.091451 6 7 0 2.130779 10.894194 5.949682 7 7 0 2.731806 12.509995 4.484674 8 7 0 -0.506586 7.357912 6.483924 9 7 0 3.781665 4.284413 11.991175 10 6 0 3.068873 11.730124 5.545955 11 6 0 1.499566 12.115138 4.226281 12 6 0 -0.106809 10.393299 5.137320 13 6 0 -0.065823 9.168203 4.182684 14 6 0 -1.361618 8.311126 4.364732 15 6 0 -1.361161 7.093721 3.429086 16 6 0 -1.492947 7.854358 5.794024 17 6 0 -2.206197 7.239654 8.036425 18 6 0 -0.887365 7.011427 7.763729 19 6 0 2.994300 4.749082 11.278123 20 6 0 0.112473 6.436283 8.682715 21 6 0 -0.105112 6.411609 10.065218 22 6 0 0.834167 5.856797 10.919477 23 6 0 2.017053 5.323035 10.396241 24 6 0 2.250149 5.351793 9.017429 25 6 0 1.301876 5.905411 8.171371 26 6 0 0.051382 9.656433 2.741420 27 6 0 1.177144 9.340404 1.983311 28 6 0 1.296374 9.820570 0.689098 29 6 0 0.328568 10.617973 0.100598 30 6 0 -0.800132 10.940085 0.845866 31 6 0 -0.917286 10.458272 2.138120 32 1 0 4.029211 11.783869 6.038360 33 1 0 0.854218 12.487431 3.443590 34 1 0 0.936668 7.976381 5.314089 35 1 0 -2.220455 8.943208 4.127203 36 1 0 -2.754134 7.026742 8.942042 37 1 0 -1.006538 6.845164 10.484591 38 1 0 0.661174 5.842941 11.989449 39 1 0 3.168699 4.939926 8.615307 40 1 0 1.476763 5.925040 7.102174 41 1 0 1.956956 8.727252 2.414432 42 1 0 0.457952 10.976740 -0.913209 43 1 0 -1.589090 11.560225 0.437349 44 1 0 -0.944061 11.045914 4.886463 45 1 0 -0.220990 10.056631 6.168283 46 1 0 -0.475022 6.482308 3.610794 47 1 0 -2.251600 6.483267 3.596951 48 1 0 -1.354985 7.414310 2.384906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887621 0.000000 3 F 8.726516 5.419557 0.000000 4 O 4.655614 4.243286 4.784967 0.000000 5 N 5.460339 3.887018 5.519059 2.833600 0.000000 6 N 5.962150 5.194529 6.133001 3.098602 1.351948 7 N 7.649892 5.317309 5.425469 4.433736 2.190407 8 N 2.553748 5.242121 7.433944 2.779558 4.360735 9 N 9.350654 12.650287 13.166218 9.007568 10.095680 10 C 7.241508 5.845054 6.031216 4.035537 2.081903 11 C 6.608346 4.010939 5.063351 3.748319 1.345757 12 C 4.092083 3.024216 5.797551 2.419616 1.445533 13 C 4.034015 2.886039 4.877838 1.402247 2.487211 14 C 2.847428 2.997661 5.891577 2.439720 3.844935 15 C 3.720219 3.814795 5.635812 2.945265 5.042571 16 C 1.735013 4.209919 7.181858 2.949700 4.269231 17 C 1.718838 6.305807 9.545875 4.998159 5.922780 18 C 2.540406 6.320355 8.803411 4.094384 5.324871 19 C 8.194029 11.537522 12.269157 7.977424 9.102125 20 C 3.987013 7.603758 9.501689 4.764714 6.016289 21 C 4.706101 8.673187 10.836989 6.073326 6.982560 22 C 6.080173 9.898307 11.632846 6.956148 7.882781 23 C 6.762608 10.174735 11.226766 6.761389 7.935971 24 C 6.292442 9.284728 9.943069 5.615434 7.098596 25 C 4.975455 7.970092 9.009637 4.485812 6.090725 26 C 5.260020 2.375525 3.621415 2.355146 2.985858 27 C 6.427862 3.624101 2.346272 2.641244 3.600471 28 C 7.597214 4.077151 1.342412 4.025728 4.604087 29 C 7.835869 3.615345 2.349478 4.938749 5.081829 30 C 6.912877 2.342778 3.606531 4.791610 4.664536 31 C 5.588938 1.355961 4.063896 3.681550 3.655089 32 H 8.034075 6.920044 6.675399 4.766713 3.123266 33 H 6.781362 3.392051 4.822956 4.217294 2.134557 34 H 4.153697 4.786273 5.733055 0.972589 3.193527 35 H 2.843775 2.271752 6.226238 3.355865 4.121526 36 H 2.455751 7.215264 10.624456 6.060940 6.847767 37 H 4.433893 8.671252 11.353275 6.571038 7.224807 38 H 6.780404 10.751490 12.670527 7.972729 8.719548 39 H 7.115273 9.734397 9.794409 5.805265 7.434126 40 H 4.913055 7.366254 8.019632 3.649248 5.616276 41 H 6.573492 4.512055 2.588815 2.241306 3.710852 42 H 8.870315 4.502133 2.592585 5.981660 6.043704 43 H 7.348701 2.554140 4.505299 5.761017 5.400103 44 H 4.134860 2.330585 6.128981 3.358990 2.076921 45 H 3.529388 3.862063 6.737907 2.718522 2.041483 46 H 4.214021 4.655709 5.522564 2.602460 5.156274 47 H 3.473009 4.391837 6.613395 3.931499 5.953322 48 H 4.613644 3.484151 4.916115 3.336223 5.239887 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443692 6.405322 0.000000 9 N 9.105727 11.185257 7.626619 0.000000 10 C 1.319771 1.359460 5.725376 9.873579 0.000000 11 C 2.204370 1.319505 5.634963 11.261519 2.086265 12 C 2.432617 3.600567 3.344658 9.970659 3.469732 13 C 3.305508 4.368695 2.960934 9.981338 4.271799 14 C 4.623974 5.865237 2.476019 10.041434 5.719623 15 C 5.743748 6.870420 3.183100 10.375463 6.752968 16 C 4.732465 6.421674 1.302047 8.886547 5.991102 17 C 6.043138 8.048311 2.304977 7.760669 7.361598 18 C 5.241740 7.354240 1.379473 6.863508 6.544956 19 C 8.179264 10.317540 6.484331 1.159441 9.033176 20 C 5.604998 7.834184 2.463193 5.388823 6.826736 21 C 6.483087 8.739616 3.725901 4.831284 7.667107 22 C 7.194125 9.448427 4.870842 3.508371 8.268290 23 C 7.129000 9.333269 5.080917 2.595458 8.104468 24 C 6.335892 8.486325 4.247675 3.511127 7.307841 25 C 5.523671 7.697855 2.868410 4.834034 6.628905 26 C 4.018568 4.285607 4.427286 11.328353 4.612035 27 C 4.365293 4.326673 5.198148 11.511035 4.688479 28 C 5.433474 4.868251 6.549455 12.828198 5.511553 29 C 6.126667 5.345599 7.216116 13.907685 6.196618 30 C 5.885684 5.308496 6.686242 13.766218 6.138746 31 C 4.899871 4.799142 5.354149 12.541107 5.396334 32 H 2.098435 2.150455 6.353037 9.578055 1.080555 33 H 3.232415 2.147022 6.116157 12.203305 3.146132 34 H 3.216133 4.946121 1.958061 8.142979 4.323269 35 H 5.104999 6.113481 3.317325 10.934893 6.144652 36 H 6.911858 8.945934 3.347161 7.715843 8.219649 37 H 6.841257 9.058947 4.064259 5.635081 8.053691 38 H 8.009599 10.249818 5.828345 3.488047 9.053980 39 H 6.605766 8.634753 4.888474 3.493123 7.452361 40 H 5.142808 7.196394 2.523694 5.648589 6.217366 41 H 4.150161 4.381260 4.950242 10.713654 4.478843 42 H 7.064307 6.054620 8.291189 14.911654 7.007517 43 H 6.683325 5.996086 7.442601 14.672196 6.915443 44 H 3.257007 3.977055 4.042848 10.887025 4.123920 45 H 2.506016 4.191962 2.732082 9.123914 3.743137 46 H 5.632525 6.883344 3.003757 9.653026 6.621452 47 H 6.648072 7.870441 3.484923 10.568738 7.722406 48 H 6.080113 6.861261 4.186276 11.334100 6.941830 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337180 1.553664 0.000000 14 C 4.761938 2.550859 1.564227 0.000000 15 C 5.833860 3.921566 2.559158 1.535419 0.000000 16 C 5.437573 2.966287 2.521763 1.506240 2.487743 17 C 7.212505 4.770505 4.811634 3.916975 4.686465 18 C 6.652732 4.352510 4.260340 3.669783 4.361237 19 C 10.306381 8.898512 8.901587 8.913874 9.277648 20 C 7.350730 5.317507 5.267396 4.932845 5.495857 21 C 8.318559 6.335458 6.496504 6.138608 6.788312 22 C 9.187408 7.409360 7.560409 7.335522 7.902873 23 C 9.190695 7.607537 7.598157 7.531481 7.942853 24 C 8.322338 6.784340 6.580537 6.591668 6.877895 25 C 7.359588 5.597410 5.331608 5.231841 5.567146 26 C 3.216719 2.511639 1.526219 2.538023 3.005937 27 C 3.582460 3.564393 2.532165 3.629861 3.685220 28 C 4.221136 4.699322 3.806088 4.780547 4.691027 29 C 4.542467 5.060495 4.349805 5.134307 5.133651 30 C 4.254006 4.381353 3.848783 4.428218 4.667151 31 C 3.598166 3.107458 2.563105 3.124974 3.630953 32 H 3.129292 4.455583 5.201398 6.627368 7.606702 33 H 1.080593 2.859665 3.522784 4.816633 5.830971 34 H 4.316190 2.638481 1.924969 2.509074 3.100378 35 H 4.889736 2.755105 2.167058 1.092497 2.155541 36 H 8.137822 5.728695 5.870636 4.953838 5.686611 37 H 8.556847 6.480129 6.781997 6.302999 7.068782 38 H 10.015495 8.261187 8.516541 8.265587 8.884486 39 H 8.575152 7.250146 6.927381 7.067966 7.214939 40 H 6.825585 5.131636 4.628294 4.609056 4.786564 41 H 3.869079 3.801178 2.722643 3.871662 3.835081 42 H 5.366122 6.104774 5.432611 6.186517 6.102666 43 H 4.919729 5.064445 4.697834 5.102228 5.380716 44 H 2.747799 1.090792 2.189157 2.815248 4.232937 45 H 3.311970 1.090536 2.180822 2.756921 4.193093 46 H 6.000550 4.214465 2.776425 2.167729 1.091826 47 H 6.795975 4.718179 3.511351 2.173160 1.092572 48 H 5.799734 4.243595 2.823134 2.173485 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614886 5.704077 0.000000 20 C 3.596227 2.537583 1.474789 4.229387 0.000000 21 C 4.717066 3.035822 2.503708 3.720415 1.399738 22 C 5.972937 4.412266 3.775658 2.453942 2.420692 23 C 6.317286 5.203653 4.268072 1.436018 2.793371 24 C 5.537502 4.938157 3.764325 2.455150 2.420291 25 C 4.154661 3.755660 2.486407 3.722002 1.399277 26 C 3.866628 6.242961 5.753337 10.277070 6.758113 27 C 4.884593 7.245712 6.565026 10.525010 7.378988 28 C 6.140568 8.538873 7.918990 11.862985 8.760876 29 C 6.585635 8.989740 8.556240 12.902987 9.549135 30 C 5.872476 8.208188 7.956054 12.710556 9.084784 31 C 4.525194 6.841841 6.597659 11.464511 7.750388 32 H 6.781960 7.970098 7.065821 8.832576 7.136535 33 H 5.700797 7.615736 7.189112 11.217928 8.038346 34 H 2.479568 4.222734 3.202963 7.086537 3.794581 35 H 2.119707 4.264308 4.328190 9.793877 5.699116 36 H 3.490782 1.079680 2.207596 6.609803 2.938252 37 H 4.822498 2.754690 2.728541 4.585843 2.160122 38 H 6.860709 5.079273 4.649736 2.673198 3.404058 39 H 6.179360 5.874807 4.633353 2.675337 3.403549 40 H 3.775275 4.020600 2.684585 4.596123 2.149597 41 H 4.907689 7.152034 6.296761 9.770719 6.924019 42 H 7.651290 10.057805 9.634461 13.922836 10.621529 43 H 6.514343 8.763225 8.652157 13.598585 9.855768 44 H 3.363179 5.099300 4.955699 9.798679 6.064363 45 H 2.570593 3.919995 3.501823 8.038571 4.420462 46 H 2.772217 4.812146 4.206764 8.592334 5.106041 47 H 2.698624 4.503677 4.416121 9.461885 5.608569 48 H 3.440169 5.717931 5.414122 10.252270 6.540059 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424422 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386191 0.000000 26 C 8.011953 9.051552 9.013240 7.921665 6.717014 27 C 8.691332 9.597303 9.360668 8.157154 7.078618 28 C 10.074563 10.981156 10.722679 9.499513 8.444698 29 C 10.824751 11.831001 11.699899 10.532568 9.396433 30 C 10.294980 11.401245 11.432299 10.358941 9.133970 31 C 8.937225 10.067442 10.157636 9.134202 7.877394 32 H 7.884757 8.316477 8.048745 7.308318 6.822343 33 H 9.037803 9.992727 10.050876 9.161529 8.116360 34 H 5.109505 5.993623 5.834017 4.725295 3.547726 35 H 6.792915 8.061740 8.388265 7.536502 6.163629 36 H 2.942317 4.260860 5.270820 5.277687 4.278145 37 H 1.084626 2.134056 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143580 1.083584 41 H 8.255232 9.046323 8.677649 7.421539 6.444709 42 H 11.903080 12.898365 12.739657 11.552902 10.438400 43 H 11.018453 12.176875 12.291719 11.265085 10.007483 44 H 7.000009 8.153913 8.478043 7.725986 6.500741 45 H 5.337201 6.428515 6.729888 6.029896 4.854287 46 H 6.465402 7.451315 7.320974 6.159247 4.928392 47 H 6.815498 7.970810 8.111590 7.136354 5.821205 48 H 7.845686 8.947466 8.940110 7.825683 6.543613 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381853 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393565 1.384121 32 H 5.587389 5.527045 6.319616 7.093031 7.141185 33 H 3.025250 3.484319 3.859388 3.866107 3.446640 34 H 3.197645 3.607280 4.992090 5.876077 5.636048 35 H 2.755054 4.037043 4.995840 5.051326 4.095364 36 H 7.296157 8.320572 9.608495 10.028516 9.202198 37 H 8.305367 9.125045 10.493242 11.128518 10.474541 38 H 10.022006 10.612317 11.996789 12.816253 12.340816 39 H 8.152647 8.204503 9.494792 10.621056 10.588567 40 H 5.913644 6.160945 7.505681 8.506706 8.335246 41 H 2.145113 1.081632 2.146740 3.402984 3.867630 42 H 3.907022 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378710 2.163019 1.083473 44 H 2.742767 3.979519 4.913135 4.970636 4.044545 45 H 3.460886 4.470096 5.690307 6.118327 5.426235 46 H 3.332864 3.680634 4.776835 5.483699 5.255692 47 H 4.013059 4.745877 5.672858 5.998128 5.434929 48 H 2.670597 3.206680 3.961762 4.279704 3.886849 31 32 33 34 35 31 C 0.000000 32 H 6.437151 0.000000 33 H 2.993320 4.160338 0.000000 34 H 4.436632 4.958362 4.884172 0.000000 35 H 2.819594 7.126023 4.741567 3.508687 0.000000 36 H 7.838543 8.779260 8.548234 5.261737 5.209639 37 H 9.095388 8.337778 9.212669 5.638244 6.803805 38 H 10.992792 9.058353 10.826736 7.013408 8.929186 39 H 9.439352 7.363470 9.437601 5.009996 8.075415 40 H 7.136070 6.478624 7.539083 2.774338 5.623986 41 H 3.366608 5.173973 4.051437 3.164301 4.520065 42 H 3.386842 7.856822 4.628273 6.928965 6.059279 43 H 2.135005 7.936413 3.983334 6.557895 4.567540 44 H 2.810592 5.157992 2.719129 3.625195 2.574301 45 H 4.109545 4.589601 3.806418 2.529281 3.066526 46 H 4.262939 7.368022 6.152751 2.669520 3.060922 47 H 4.439509 8.573531 6.761627 3.917014 2.516634 48 H 3.085155 7.837751 5.633644 3.761344 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338058 0.000000 38 H 4.727832 2.459739 0.000000 39 H 6.288203 4.955478 4.299761 0.000000 40 H 4.743348 4.295830 4.955540 2.474403 0.000000 41 H 8.227746 8.800683 10.083613 7.366343 5.482509 42 H 11.092608 12.211654 13.887972 11.601030 9.529114 43 H 9.707708 11.113876 13.084419 11.547463 9.250657 44 H 5.989811 6.999231 8.949867 8.252404 6.082197 45 H 4.826052 5.437013 7.240121 6.607464 4.563393 46 H 5.823484 6.903858 8.479481 6.379718 4.038533 47 H 5.396101 7.008618 8.906642 7.546220 5.147707 48 H 6.715941 8.127130 9.938880 8.087286 5.699942 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461281 5.967128 4.524952 0.000000 45 H 4.538953 7.173221 6.080798 1.773296 0.000000 46 H 3.519315 6.444917 6.090742 4.761705 4.402393 47 H 4.913834 6.919141 6.016436 4.918358 4.848097 48 H 3.562814 5.182201 4.586545 4.428904 4.752026 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327050 0.0729530 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5775781725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5351270986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2264 854. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2912 1510. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 1 cycles NFock= 1 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 -0.000000001 0.000000384 0.000000228 2 9 0.000000245 0.000001056 0.000000742 3 9 -0.000000414 0.000000764 -0.000000002 4 8 -0.000000096 0.000000106 -0.000000172 5 7 0.000000443 -0.000000060 0.000000340 6 7 0.000000676 -0.000000667 0.000000342 7 7 0.000000434 -0.000000194 0.000000726 8 7 -0.000000010 -0.000000131 -0.000000035 9 7 -0.000000253 -0.000002226 -0.000001255 10 6 0.000000726 -0.000000455 0.000000347 11 6 0.000000641 0.000000135 0.000000757 12 6 0.000000333 0.000000135 0.000000475 13 6 0.000000051 0.000000322 0.000000256 14 6 -0.000000129 0.000000570 0.000000078 15 6 -0.000000483 0.000000779 -0.000000152 16 6 -0.000000241 0.000000337 -0.000000030 17 6 0.000000052 -0.000000110 -0.000000092 18 6 -0.000000133 -0.000000245 -0.000000124 19 6 -0.000000104 -0.000001770 -0.000001111 20 6 -0.000000098 -0.000000634 -0.000000445 21 6 0.000000057 -0.000000894 -0.000000469 22 6 -0.000000007 -0.000001272 -0.000000641 23 6 -0.000000137 -0.000001427 -0.000000887 24 6 -0.000000280 -0.000001208 -0.000000911 25 6 -0.000000276 -0.000000795 -0.000000662 26 6 0.000000009 0.000000665 0.000000321 27 6 -0.000000089 0.000000580 0.000000015 28 6 -0.000000231 0.000000903 0.000000194 29 6 -0.000000112 0.000001142 0.000000471 30 6 0.000000073 0.000001272 0.000000597 31 6 -0.000000128 0.000001109 0.000000586 32 1 0.000000696 -0.000000863 0.000000357 33 1 0.000000586 0.000000321 0.000000886 34 1 -0.000000138 -0.000000097 -0.000000164 35 1 -0.000000073 0.000000824 0.000000337 36 1 0.000000069 -0.000000161 -0.000000065 37 1 0.000000187 -0.000000842 -0.000000241 38 1 0.000000121 -0.000001511 -0.000000616 39 1 -0.000000394 -0.000001286 -0.000001079 40 1 -0.000000343 -0.000000603 -0.000000702 41 1 -0.000000273 0.000000341 -0.000000109 42 1 -0.000000166 0.000001372 0.000000541 43 1 0.000000102 0.000001495 0.000000880 44 1 0.000000412 0.000000382 0.000000691 45 1 0.000000382 -0.000000066 0.000000441 46 1 -0.000000568 0.000000569 -0.000000357 47 1 -0.000000598 0.000000924 -0.000000195 48 1 -0.000000519 0.000001030 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000531 RMS 0.000000113 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Trust test= 0.00D+00 RLast= 5.45D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00333 0.00479 0.00643 0.00871 Eigenvalues --- 0.00948 0.01343 0.01619 0.01653 0.01819 Eigenvalues --- 0.01904 0.01982 0.02059 0.02108 0.02138 Eigenvalues --- 0.02162 0.02167 0.02181 0.02206 0.02212 Eigenvalues --- 0.02218 0.02227 0.02239 0.02246 0.02256 Eigenvalues --- 0.02272 0.02278 0.02300 0.02475 0.02682 Eigenvalues --- 0.03170 0.03626 0.03901 0.04601 0.04937 Eigenvalues --- 0.05056 0.05539 0.05578 0.05638 0.05853 Eigenvalues --- 0.06002 0.06518 0.06788 0.07038 0.07753 Eigenvalues --- 0.08273 0.08385 0.09328 0.10209 0.12413 Eigenvalues --- 0.13868 0.14778 0.15805 0.15830 0.15883 Eigenvalues --- 0.15992 0.15999 0.16001 0.16005 0.16009 Eigenvalues --- 0.16015 0.16023 0.16175 0.17543 0.18546 Eigenvalues --- 0.19210 0.20118 0.21238 0.21988 0.22062 Eigenvalues --- 0.22815 0.23141 0.23493 0.24030 0.24192 Eigenvalues --- 0.24501 0.24886 0.24915 0.24987 0.25154 Eigenvalues --- 0.25887 0.26094 0.26864 0.27462 0.28413 Eigenvalues --- 0.29536 0.29746 0.30363 0.31391 0.32703 Eigenvalues --- 0.33308 0.33953 0.34377 0.34598 0.34611 Eigenvalues --- 0.34899 0.35111 0.35260 0.35285 0.35387 Eigenvalues --- 0.35502 0.35521 0.35563 0.35602 0.35638 Eigenvalues --- 0.35868 0.35998 0.36173 0.36646 0.37383 Eigenvalues --- 0.38779 0.39557 0.41121 0.42443 0.43070 Eigenvalues --- 0.43426 0.44760 0.45856 0.46659 0.46853 Eigenvalues --- 0.47066 0.47262 0.47325 0.47753 0.48112 Eigenvalues --- 0.48370 0.48920 0.50269 0.51287 0.52949 Eigenvalues --- 0.53359 0.53894 0.55877 0.59234 0.61992 Eigenvalues --- 0.68310 1.11660 1.27624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.07018 0.58136 0.21806 0.26533 -0.13493 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 0.00000 0.00000 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64420 0.00000 0.00000 0.00000 0.00000 2.64420 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61769 0.00000 0.00000 0.00000 0.00000 2.61769 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61561 0.00000 0.00000 0.00000 0.00000 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86589 0.00000 0.00000 0.00000 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3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D90 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D91 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D96 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D101 -3.10734 0.00000 0.00000 0.00000 0.00000 -3.10734 D102 0.02524 0.00000 0.00000 0.00000 0.00000 0.02524 D103 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D104 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D105 -0.02531 0.00000 0.00000 0.00000 0.00000 -0.02531 D106 3.10552 0.00000 0.00000 0.00000 0.00000 3.10552 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D110 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D111 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D112 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13185 D113 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D116 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D117 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D118 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D119 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D122 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.734303D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.735 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7188 -DE/DX = 0.0 ! ! R3 R(2,31) 1.356 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3424 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4022 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9726 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3519 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3458 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4455 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3198 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3195 -DE/DX = 0.0 ! ! R13 R(8,16) 1.302 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3795 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0806 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5537 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0908 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0905 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5642 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5354 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5062 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0925 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0918 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0926 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3659 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4748 -DE/DX = 0.0 ! ! R32 R(19,23) 1.436 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3997 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3993 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0846 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3992 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3987 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3862 -DE/DX = 0.0 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3935 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3947 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3856 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3852 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3904 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0832 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3841 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0835 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5223 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.9078 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5964 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7819 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4955 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3749 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2837 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2244 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2092 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5891 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2004 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.534 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8485 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6169 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.002 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.1444 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3744 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5306 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8896 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.769 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7778 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5393 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.995 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7968 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2701 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4138 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3012 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4153 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9932 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7446 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0552 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2534 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0495 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4346 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4763 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8447 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5941 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.389 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6997 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7671 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5292 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3574 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9818 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.646 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.19 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.27 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5365 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1277 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7695 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1029 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7056 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2674 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0171 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6878 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3654 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9443 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8756 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0134 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1107 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7282 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9402 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3314 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6612 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3997 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9384 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2137 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6196 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1376 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9391 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6133 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4456 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6428 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9314 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4257 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.217 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3213 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4617 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2427 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4414 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3159 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4431 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5164 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0378 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9258 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1088 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.026 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.2707 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4776 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2406 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.0234 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.2467 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -171.5113 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3622 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.6496 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4562 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8046 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.3222 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.9386 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -91.8266 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 145.444 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.251 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.6395 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.0899 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.283 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1655 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4434 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0952 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6971 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3259 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.9471 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4344 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.725 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8261 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8147 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.3463 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0615 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.7032 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.2856 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.9992 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.2361 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.6577 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.0576 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.2929 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.1062 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.0362 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.781 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.6349 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.2226 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.9602 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.0895 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.768 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.5852 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9535 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9345 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.8415 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1394 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.2984 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7207 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4676 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6601 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.44 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.0622 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1304 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0303 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.5097 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2977 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6022 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.4849 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.2876 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4614 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.7661 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.4616 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.3109 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8286 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.867 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7642 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5401 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.1834 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.7579 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.5441 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.5146 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3385 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8173 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7199 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1244 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5449 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1472 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5126 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.7953 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.417 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8402 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4415 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9817 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8944 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0992 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4688 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3264 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9018 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0389 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3033 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8338 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0067 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6972 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8557 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1652 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.0374 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4462 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0517 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5353 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.4503 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.9334 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4897 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.106 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9322 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0377 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.4529 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.4415 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9701 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0455 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0759 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8487 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.023 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9828 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9007 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0591 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.464 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0691 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4967 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989547 7.925651 6.668882 2 9 0 -2.026910 10.803025 2.837055 3 9 0 2.392315 9.501241 -0.017310 4 8 0 1.075134 8.397558 4.448429 5 7 0 1.119738 11.156873 5.091451 6 7 0 2.130779 10.894194 5.949682 7 7 0 2.731806 12.509995 4.484674 8 7 0 -0.506586 7.357912 6.483924 9 7 0 3.781665 4.284413 11.991175 10 6 0 3.068873 11.730124 5.545955 11 6 0 1.499566 12.115138 4.226281 12 6 0 -0.106809 10.393299 5.137320 13 6 0 -0.065823 9.168203 4.182684 14 6 0 -1.361618 8.311126 4.364732 15 6 0 -1.361161 7.093721 3.429086 16 6 0 -1.492947 7.854358 5.794024 17 6 0 -2.206197 7.239654 8.036425 18 6 0 -0.887365 7.011427 7.763729 19 6 0 2.994300 4.749082 11.278123 20 6 0 0.112473 6.436283 8.682715 21 6 0 -0.105112 6.411609 10.065218 22 6 0 0.834167 5.856797 10.919477 23 6 0 2.017053 5.323035 10.396241 24 6 0 2.250149 5.351793 9.017429 25 6 0 1.301876 5.905411 8.171371 26 6 0 0.051382 9.656433 2.741420 27 6 0 1.177144 9.340404 1.983311 28 6 0 1.296374 9.820570 0.689098 29 6 0 0.328568 10.617973 0.100598 30 6 0 -0.800132 10.940085 0.845866 31 6 0 -0.917286 10.458272 2.138120 32 1 0 4.029211 11.783869 6.038360 33 1 0 0.854218 12.487431 3.443590 34 1 0 0.936668 7.976381 5.314089 35 1 0 -2.220455 8.943208 4.127203 36 1 0 -2.754134 7.026742 8.942042 37 1 0 -1.006538 6.845164 10.484591 38 1 0 0.661174 5.842941 11.989449 39 1 0 3.168699 4.939926 8.615307 40 1 0 1.476763 5.925040 7.102174 41 1 0 1.956956 8.727252 2.414432 42 1 0 0.457952 10.976740 -0.913209 43 1 0 -1.589090 11.560225 0.437349 44 1 0 -0.944061 11.045914 4.886463 45 1 0 -0.220990 10.056631 6.168283 46 1 0 -0.475022 6.482308 3.610794 47 1 0 -2.251600 6.483267 3.596951 48 1 0 -1.354985 7.414310 2.384906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887621 0.000000 3 F 8.726516 5.419557 0.000000 4 O 4.655614 4.243286 4.784967 0.000000 5 N 5.460339 3.887018 5.519059 2.833600 0.000000 6 N 5.962150 5.194529 6.133001 3.098602 1.351948 7 N 7.649892 5.317309 5.425469 4.433736 2.190407 8 N 2.553748 5.242121 7.433944 2.779558 4.360735 9 N 9.350654 12.650287 13.166218 9.007568 10.095680 10 C 7.241508 5.845054 6.031216 4.035537 2.081903 11 C 6.608346 4.010939 5.063351 3.748319 1.345757 12 C 4.092083 3.024216 5.797551 2.419616 1.445533 13 C 4.034015 2.886039 4.877838 1.402247 2.487211 14 C 2.847428 2.997661 5.891577 2.439720 3.844935 15 C 3.720219 3.814795 5.635812 2.945265 5.042571 16 C 1.735013 4.209919 7.181858 2.949700 4.269231 17 C 1.718838 6.305807 9.545875 4.998159 5.922780 18 C 2.540406 6.320355 8.803411 4.094384 5.324871 19 C 8.194029 11.537522 12.269157 7.977424 9.102125 20 C 3.987013 7.603758 9.501689 4.764714 6.016289 21 C 4.706101 8.673187 10.836989 6.073326 6.982560 22 C 6.080173 9.898307 11.632846 6.956148 7.882781 23 C 6.762608 10.174735 11.226766 6.761389 7.935971 24 C 6.292442 9.284728 9.943069 5.615434 7.098596 25 C 4.975455 7.970092 9.009637 4.485812 6.090725 26 C 5.260020 2.375525 3.621415 2.355146 2.985858 27 C 6.427862 3.624101 2.346272 2.641244 3.600471 28 C 7.597214 4.077151 1.342412 4.025728 4.604087 29 C 7.835869 3.615345 2.349478 4.938749 5.081829 30 C 6.912877 2.342778 3.606531 4.791610 4.664536 31 C 5.588938 1.355961 4.063896 3.681550 3.655089 32 H 8.034075 6.920044 6.675399 4.766713 3.123266 33 H 6.781362 3.392051 4.822956 4.217294 2.134557 34 H 4.153697 4.786273 5.733055 0.972589 3.193527 35 H 2.843775 2.271752 6.226238 3.355865 4.121526 36 H 2.455751 7.215264 10.624456 6.060940 6.847767 37 H 4.433893 8.671252 11.353275 6.571038 7.224807 38 H 6.780404 10.751490 12.670527 7.972729 8.719548 39 H 7.115273 9.734397 9.794409 5.805265 7.434126 40 H 4.913055 7.366254 8.019632 3.649248 5.616276 41 H 6.573492 4.512055 2.588815 2.241306 3.710852 42 H 8.870315 4.502133 2.592585 5.981660 6.043704 43 H 7.348701 2.554140 4.505299 5.761017 5.400103 44 H 4.134860 2.330585 6.128981 3.358990 2.076921 45 H 3.529388 3.862063 6.737907 2.718522 2.041483 46 H 4.214021 4.655709 5.522564 2.602460 5.156274 47 H 3.473009 4.391837 6.613395 3.931499 5.953322 48 H 4.613644 3.484151 4.916115 3.336223 5.239887 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443692 6.405322 0.000000 9 N 9.105727 11.185257 7.626619 0.000000 10 C 1.319771 1.359460 5.725376 9.873579 0.000000 11 C 2.204370 1.319505 5.634963 11.261519 2.086265 12 C 2.432617 3.600567 3.344658 9.970659 3.469732 13 C 3.305508 4.368695 2.960934 9.981338 4.271799 14 C 4.623974 5.865237 2.476019 10.041434 5.719623 15 C 5.743748 6.870420 3.183100 10.375463 6.752968 16 C 4.732465 6.421674 1.302047 8.886547 5.991102 17 C 6.043138 8.048311 2.304977 7.760669 7.361598 18 C 5.241740 7.354240 1.379473 6.863508 6.544956 19 C 8.179264 10.317540 6.484331 1.159441 9.033176 20 C 5.604998 7.834184 2.463193 5.388823 6.826736 21 C 6.483087 8.739616 3.725901 4.831284 7.667107 22 C 7.194125 9.448427 4.870842 3.508371 8.268290 23 C 7.129000 9.333269 5.080917 2.595458 8.104468 24 C 6.335892 8.486325 4.247675 3.511127 7.307841 25 C 5.523671 7.697855 2.868410 4.834034 6.628905 26 C 4.018568 4.285607 4.427286 11.328353 4.612035 27 C 4.365293 4.326673 5.198148 11.511035 4.688479 28 C 5.433474 4.868251 6.549455 12.828198 5.511553 29 C 6.126667 5.345599 7.216116 13.907685 6.196618 30 C 5.885684 5.308496 6.686242 13.766218 6.138746 31 C 4.899871 4.799142 5.354149 12.541107 5.396334 32 H 2.098435 2.150455 6.353037 9.578055 1.080555 33 H 3.232415 2.147022 6.116157 12.203305 3.146132 34 H 3.216133 4.946121 1.958061 8.142979 4.323269 35 H 5.104999 6.113481 3.317325 10.934893 6.144652 36 H 6.911858 8.945934 3.347161 7.715843 8.219649 37 H 6.841257 9.058947 4.064259 5.635081 8.053691 38 H 8.009599 10.249818 5.828345 3.488047 9.053980 39 H 6.605766 8.634753 4.888474 3.493123 7.452361 40 H 5.142808 7.196394 2.523694 5.648589 6.217366 41 H 4.150161 4.381260 4.950242 10.713654 4.478843 42 H 7.064307 6.054620 8.291189 14.911654 7.007517 43 H 6.683325 5.996086 7.442601 14.672196 6.915443 44 H 3.257007 3.977055 4.042848 10.887025 4.123920 45 H 2.506016 4.191962 2.732082 9.123914 3.743137 46 H 5.632525 6.883344 3.003757 9.653026 6.621452 47 H 6.648072 7.870441 3.484923 10.568738 7.722406 48 H 6.080113 6.861261 4.186276 11.334100 6.941830 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337180 1.553664 0.000000 14 C 4.761938 2.550859 1.564227 0.000000 15 C 5.833860 3.921566 2.559158 1.535419 0.000000 16 C 5.437573 2.966287 2.521763 1.506240 2.487743 17 C 7.212505 4.770505 4.811634 3.916975 4.686465 18 C 6.652732 4.352510 4.260340 3.669783 4.361237 19 C 10.306381 8.898512 8.901587 8.913874 9.277648 20 C 7.350730 5.317507 5.267396 4.932845 5.495857 21 C 8.318559 6.335458 6.496504 6.138608 6.788312 22 C 9.187408 7.409360 7.560409 7.335522 7.902873 23 C 9.190695 7.607537 7.598157 7.531481 7.942853 24 C 8.322338 6.784340 6.580537 6.591668 6.877895 25 C 7.359588 5.597410 5.331608 5.231841 5.567146 26 C 3.216719 2.511639 1.526219 2.538023 3.005937 27 C 3.582460 3.564393 2.532165 3.629861 3.685220 28 C 4.221136 4.699322 3.806088 4.780547 4.691027 29 C 4.542467 5.060495 4.349805 5.134307 5.133651 30 C 4.254006 4.381353 3.848783 4.428218 4.667151 31 C 3.598166 3.107458 2.563105 3.124974 3.630953 32 H 3.129292 4.455583 5.201398 6.627368 7.606702 33 H 1.080593 2.859665 3.522784 4.816633 5.830971 34 H 4.316190 2.638481 1.924969 2.509074 3.100378 35 H 4.889736 2.755105 2.167058 1.092497 2.155541 36 H 8.137822 5.728695 5.870636 4.953838 5.686611 37 H 8.556847 6.480129 6.781997 6.302999 7.068782 38 H 10.015495 8.261187 8.516541 8.265587 8.884486 39 H 8.575152 7.250146 6.927381 7.067966 7.214939 40 H 6.825585 5.131636 4.628294 4.609056 4.786564 41 H 3.869079 3.801178 2.722643 3.871662 3.835081 42 H 5.366122 6.104774 5.432611 6.186517 6.102666 43 H 4.919729 5.064445 4.697834 5.102228 5.380716 44 H 2.747799 1.090792 2.189157 2.815248 4.232937 45 H 3.311970 1.090536 2.180822 2.756921 4.193093 46 H 6.000550 4.214465 2.776425 2.167729 1.091826 47 H 6.795975 4.718179 3.511351 2.173160 1.092572 48 H 5.799734 4.243595 2.823134 2.173485 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614886 5.704077 0.000000 20 C 3.596227 2.537583 1.474789 4.229387 0.000000 21 C 4.717066 3.035822 2.503708 3.720415 1.399738 22 C 5.972937 4.412266 3.775658 2.453942 2.420692 23 C 6.317286 5.203653 4.268072 1.436018 2.793371 24 C 5.537502 4.938157 3.764325 2.455150 2.420291 25 C 4.154661 3.755660 2.486407 3.722002 1.399277 26 C 3.866628 6.242961 5.753337 10.277070 6.758113 27 C 4.884593 7.245712 6.565026 10.525010 7.378988 28 C 6.140568 8.538873 7.918990 11.862985 8.760876 29 C 6.585635 8.989740 8.556240 12.902987 9.549135 30 C 5.872476 8.208188 7.956054 12.710556 9.084784 31 C 4.525194 6.841841 6.597659 11.464511 7.750388 32 H 6.781960 7.970098 7.065821 8.832576 7.136535 33 H 5.700797 7.615736 7.189112 11.217928 8.038346 34 H 2.479568 4.222734 3.202963 7.086537 3.794581 35 H 2.119707 4.264308 4.328190 9.793877 5.699116 36 H 3.490782 1.079680 2.207596 6.609803 2.938252 37 H 4.822498 2.754690 2.728541 4.585843 2.160122 38 H 6.860709 5.079273 4.649736 2.673198 3.404058 39 H 6.179360 5.874807 4.633353 2.675337 3.403549 40 H 3.775275 4.020600 2.684585 4.596123 2.149597 41 H 4.907689 7.152034 6.296761 9.770719 6.924019 42 H 7.651290 10.057805 9.634461 13.922836 10.621529 43 H 6.514343 8.763225 8.652157 13.598585 9.855768 44 H 3.363179 5.099300 4.955699 9.798679 6.064363 45 H 2.570593 3.919995 3.501823 8.038571 4.420462 46 H 2.772217 4.812146 4.206764 8.592334 5.106041 47 H 2.698624 4.503677 4.416121 9.461885 5.608569 48 H 3.440169 5.717931 5.414122 10.252270 6.540059 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424422 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386191 0.000000 26 C 8.011953 9.051552 9.013240 7.921665 6.717014 27 C 8.691332 9.597303 9.360668 8.157154 7.078618 28 C 10.074563 10.981156 10.722679 9.499513 8.444698 29 C 10.824751 11.831001 11.699899 10.532568 9.396433 30 C 10.294980 11.401245 11.432299 10.358941 9.133970 31 C 8.937225 10.067442 10.157636 9.134202 7.877394 32 H 7.884757 8.316477 8.048745 7.308318 6.822343 33 H 9.037803 9.992727 10.050876 9.161529 8.116360 34 H 5.109505 5.993623 5.834017 4.725295 3.547726 35 H 6.792915 8.061740 8.388265 7.536502 6.163629 36 H 2.942317 4.260860 5.270820 5.277687 4.278145 37 H 1.084626 2.134056 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143580 1.083584 41 H 8.255232 9.046323 8.677649 7.421539 6.444709 42 H 11.903080 12.898365 12.739657 11.552902 10.438400 43 H 11.018453 12.176875 12.291719 11.265085 10.007483 44 H 7.000009 8.153913 8.478043 7.725986 6.500741 45 H 5.337201 6.428515 6.729888 6.029896 4.854287 46 H 6.465402 7.451315 7.320974 6.159247 4.928392 47 H 6.815498 7.970810 8.111590 7.136354 5.821205 48 H 7.845686 8.947466 8.940110 7.825683 6.543613 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381853 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393565 1.384121 32 H 5.587389 5.527045 6.319616 7.093031 7.141185 33 H 3.025250 3.484319 3.859388 3.866107 3.446640 34 H 3.197645 3.607280 4.992090 5.876077 5.636048 35 H 2.755054 4.037043 4.995840 5.051326 4.095364 36 H 7.296157 8.320572 9.608495 10.028516 9.202198 37 H 8.305367 9.125045 10.493242 11.128518 10.474541 38 H 10.022006 10.612317 11.996789 12.816253 12.340816 39 H 8.152647 8.204503 9.494792 10.621056 10.588567 40 H 5.913644 6.160945 7.505681 8.506706 8.335246 41 H 2.145113 1.081632 2.146740 3.402984 3.867630 42 H 3.907022 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378710 2.163019 1.083473 44 H 2.742767 3.979519 4.913135 4.970636 4.044545 45 H 3.460886 4.470096 5.690307 6.118327 5.426235 46 H 3.332864 3.680634 4.776835 5.483699 5.255692 47 H 4.013059 4.745877 5.672858 5.998128 5.434929 48 H 2.670597 3.206680 3.961762 4.279704 3.886849 31 32 33 34 35 31 C 0.000000 32 H 6.437151 0.000000 33 H 2.993320 4.160338 0.000000 34 H 4.436632 4.958362 4.884172 0.000000 35 H 2.819594 7.126023 4.741567 3.508687 0.000000 36 H 7.838543 8.779260 8.548234 5.261737 5.209639 37 H 9.095388 8.337778 9.212669 5.638244 6.803805 38 H 10.992792 9.058353 10.826736 7.013408 8.929186 39 H 9.439352 7.363470 9.437601 5.009996 8.075415 40 H 7.136070 6.478624 7.539083 2.774338 5.623986 41 H 3.366608 5.173973 4.051437 3.164301 4.520065 42 H 3.386842 7.856822 4.628273 6.928965 6.059279 43 H 2.135005 7.936413 3.983334 6.557895 4.567540 44 H 2.810592 5.157992 2.719129 3.625195 2.574301 45 H 4.109545 4.589601 3.806418 2.529281 3.066526 46 H 4.262939 7.368022 6.152751 2.669520 3.060922 47 H 4.439509 8.573531 6.761627 3.917014 2.516634 48 H 3.085155 7.837751 5.633644 3.761344 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338058 0.000000 38 H 4.727832 2.459739 0.000000 39 H 6.288203 4.955478 4.299761 0.000000 40 H 4.743348 4.295830 4.955540 2.474403 0.000000 41 H 8.227746 8.800683 10.083613 7.366343 5.482509 42 H 11.092608 12.211654 13.887972 11.601030 9.529114 43 H 9.707708 11.113876 13.084419 11.547463 9.250657 44 H 5.989811 6.999231 8.949867 8.252404 6.082197 45 H 4.826052 5.437013 7.240121 6.607464 4.563393 46 H 5.823484 6.903858 8.479481 6.379718 4.038533 47 H 5.396101 7.008618 8.906642 7.546220 5.147707 48 H 6.715941 8.127130 9.938880 8.087286 5.699942 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461281 5.967128 4.524952 0.000000 45 H 4.538953 7.173221 6.080798 1.773296 0.000000 46 H 3.519315 6.444917 6.090742 4.761705 4.402393 47 H 4.913834 6.919141 6.016436 4.918358 4.848097 48 H 3.562814 5.182201 4.586545 4.428904 4.752026 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327050 0.0729530 0.0654727 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10203 -24.85735 -24.84130 -19.27662 -14.54286 Alpha occ. eigenvalues -- -14.48168 -14.47496 -14.46128 -14.44224 -10.40036 Alpha occ. eigenvalues -- -10.39491 -10.39420 -10.39062 -10.36478 -10.36421 Alpha occ. eigenvalues -- -10.35652 -10.35328 -10.35313 -10.34996 -10.34366 Alpha occ. eigenvalues -- -10.34183 -10.33886 -10.33569 -10.33474 -10.33352 Alpha occ. eigenvalues -- -10.32866 -10.32774 -10.32481 -10.32458 -10.31936 Alpha occ. eigenvalues -- -10.30186 -8.12174 -6.07082 -6.06710 -6.06406 Alpha occ. eigenvalues -- -1.34298 -1.33112 -1.18569 -1.14580 -1.09739 Alpha occ. eigenvalues -- -1.01653 -1.00727 -0.98857 -0.98701 -0.94769 Alpha occ. eigenvalues -- -0.93366 -0.92455 -0.90714 -0.88391 -0.87392 Alpha occ. eigenvalues -- -0.86206 -0.84415 -0.83830 -0.77660 -0.76349 Alpha occ. eigenvalues -- -0.74907 -0.73416 -0.72967 -0.71902 -0.70470 Alpha occ. eigenvalues -- -0.69343 -0.68859 -0.66124 -0.65957 -0.64198 Alpha occ. eigenvalues -- -0.63285 -0.63126 -0.61955 -0.61097 -0.59629 Alpha occ. eigenvalues -- -0.58465 -0.57767 -0.57357 -0.56554 -0.55859 Alpha occ. eigenvalues -- -0.55455 -0.55418 -0.54217 -0.53618 -0.53479 Alpha occ. eigenvalues -- -0.52956 -0.52695 -0.52194 -0.51684 -0.51522 Alpha occ. eigenvalues -- -0.50333 -0.50029 -0.49678 -0.48900 -0.47495 Alpha occ. eigenvalues -- -0.47380 -0.46880 -0.46650 -0.45974 -0.45556 Alpha occ. eigenvalues -- -0.44998 -0.44941 -0.44194 -0.43427 -0.42954 Alpha occ. eigenvalues -- -0.42068 -0.41437 -0.38896 -0.38624 -0.37340 Alpha occ. eigenvalues -- -0.37088 -0.36763 -0.36176 -0.35456 -0.34688 Alpha occ. eigenvalues -- -0.33823 -0.32362 -0.31220 Alpha virt. eigenvalues -- -0.00546 0.02777 0.04157 0.04714 0.06247 Alpha virt. eigenvalues -- 0.07416 0.08350 0.10253 0.10826 0.13316 Alpha virt. eigenvalues -- 0.14745 0.15716 0.16954 0.17460 0.17723 Alpha virt. eigenvalues -- 0.18772 0.19706 0.20306 0.20548 0.21247 Alpha virt. eigenvalues -- 0.22086 0.22383 0.22933 0.23235 0.24052 Alpha virt. eigenvalues -- 0.24281 0.24537 0.25063 0.25359 0.25513 Alpha virt. eigenvalues -- 0.25758 0.26549 0.26863 0.27633 0.28543 Alpha virt. eigenvalues -- 0.29593 0.30085 0.30411 0.31087 0.31820 Alpha virt. eigenvalues -- 0.32552 0.33191 0.33647 0.34252 0.35411 Alpha virt. eigenvalues -- 0.35899 0.36975 0.37554 0.38416 0.39263 Alpha virt. eigenvalues -- 0.39879 0.40515 0.41301 0.42139 0.43563 Alpha virt. eigenvalues -- 0.44088 0.45858 0.46412 0.47447 0.47987 Alpha virt. eigenvalues -- 0.50801 0.51186 0.51892 0.54175 0.54998 Alpha virt. eigenvalues -- 0.56347 0.56858 0.57382 0.58047 0.58753 Alpha virt. eigenvalues -- 0.59388 0.60246 0.60558 0.60685 0.61573 Alpha virt. eigenvalues -- 0.61584 0.62382 0.62647 0.63397 0.63830 Alpha virt. eigenvalues -- 0.64160 0.64773 0.65266 0.65548 0.65977 Alpha virt. eigenvalues -- 0.66013 0.66494 0.66801 0.67452 0.67634 Alpha virt. eigenvalues -- 0.67677 0.68348 0.68723 0.69547 0.70028 Alpha virt. eigenvalues -- 0.71204 0.71330 0.72763 0.72951 0.73428 Alpha virt. eigenvalues -- 0.73969 0.74130 0.74776 0.75736 0.76387 Alpha virt. eigenvalues -- 0.77728 0.78211 0.78520 0.79494 0.80441 Alpha virt. eigenvalues -- 0.80718 0.81283 0.81944 0.82766 0.84347 Alpha virt. eigenvalues -- 0.84595 0.85367 0.86133 0.86150 0.86662 Alpha virt. eigenvalues -- 0.87079 0.87277 0.87869 0.88517 0.89379 Alpha virt. eigenvalues -- 0.89712 0.89964 0.90357 0.90730 0.91711 Alpha virt. eigenvalues -- 0.91844 0.92182 0.92755 0.92966 0.93910 Alpha virt. eigenvalues -- 0.94509 0.95007 0.95799 0.96060 0.96184 Alpha virt. eigenvalues -- 0.96732 0.97271 0.97903 0.98713 0.99603 Alpha virt. eigenvalues -- 1.00069 1.00216 1.01390 1.01994 1.02200 Alpha virt. eigenvalues -- 1.03552 1.03955 1.04198 1.05671 1.06631 Alpha virt. eigenvalues -- 1.07773 1.08424 1.09317 1.09740 1.09992 Alpha virt. eigenvalues -- 1.11815 1.13372 1.14459 1.16373 1.17820 Alpha virt. eigenvalues -- 1.18203 1.18712 1.19087 1.19711 1.21043 Alpha virt. eigenvalues -- 1.21467 1.23143 1.24307 1.25323 1.25839 Alpha virt. eigenvalues -- 1.26606 1.27686 1.28364 1.28614 1.29847 Alpha virt. eigenvalues -- 1.30578 1.31430 1.32628 1.34346 1.34915 Alpha virt. eigenvalues -- 1.36008 1.36909 1.37260 1.38663 1.39076 Alpha virt. eigenvalues -- 1.41046 1.41424 1.42435 1.43397 1.43899 Alpha virt. eigenvalues -- 1.44337 1.44887 1.45435 1.45679 1.45748 Alpha virt. eigenvalues -- 1.46254 1.47168 1.48442 1.48860 1.50472 Alpha virt. eigenvalues -- 1.51207 1.51353 1.52179 1.53399 1.54749 Alpha virt. eigenvalues -- 1.55074 1.56427 1.57360 1.58517 1.58816 Alpha virt. eigenvalues -- 1.59274 1.60345 1.60417 1.61980 1.62584 Alpha virt. eigenvalues -- 1.63697 1.64775 1.67771 1.68201 1.70765 Alpha virt. eigenvalues -- 1.71464 1.74152 1.74853 1.76224 1.77419 Alpha virt. eigenvalues -- 1.78266 1.81602 1.83307 1.83475 1.84010 Alpha virt. eigenvalues -- 1.84740 1.85342 1.85983 1.87154 1.88011 Alpha virt. eigenvalues -- 1.88112 1.88737 1.89940 1.90378 1.91154 Alpha virt. eigenvalues -- 1.91460 1.92414 1.93248 1.94105 1.94953 Alpha virt. eigenvalues -- 1.95115 1.96345 1.96950 1.97958 1.98771 Alpha virt. eigenvalues -- 1.99625 2.00300 2.01044 2.01647 2.01740 Alpha virt. eigenvalues -- 2.02338 2.02438 2.03214 2.03830 2.04446 Alpha virt. eigenvalues -- 2.04774 2.05206 2.05629 2.06175 2.06930 Alpha virt. eigenvalues -- 2.08484 2.09291 2.10150 2.11406 2.13042 Alpha virt. eigenvalues -- 2.13493 2.14371 2.14772 2.15460 2.16207 Alpha virt. eigenvalues -- 2.17443 2.18023 2.18426 2.19270 2.19291 Alpha virt. eigenvalues -- 2.20142 2.21698 2.22963 2.23467 2.24800 Alpha virt. eigenvalues -- 2.25093 2.26528 2.29006 2.30695 2.30899 Alpha virt. eigenvalues -- 2.31270 2.32260 2.33287 2.34654 2.34963 Alpha virt. eigenvalues -- 2.35740 2.36476 2.36827 2.37526 2.38408 Alpha virt. eigenvalues -- 2.38740 2.40400 2.40602 2.40971 2.41644 Alpha virt. eigenvalues -- 2.43397 2.43572 2.44174 2.44861 2.45356 Alpha virt. eigenvalues -- 2.47413 2.47860 2.48490 2.48711 2.49602 Alpha virt. eigenvalues -- 2.49812 2.51762 2.52655 2.52891 2.53919 Alpha virt. eigenvalues -- 2.55665 2.56772 2.57188 2.57705 2.58342 Alpha virt. eigenvalues -- 2.59201 2.59802 2.60588 2.61181 2.62181 Alpha virt. eigenvalues -- 2.64062 2.64994 2.65868 2.66139 2.66901 Alpha virt. eigenvalues -- 2.67401 2.68062 2.70196 2.70954 2.71737 Alpha virt. eigenvalues -- 2.72227 2.72682 2.73510 2.73953 2.74060 Alpha virt. eigenvalues -- 2.75212 2.77095 2.77221 2.78555 2.79014 Alpha virt. eigenvalues -- 2.80255 2.81382 2.83062 2.83665 2.83961 Alpha virt. eigenvalues -- 2.85800 2.86066 2.88268 2.89770 2.90761 Alpha virt. eigenvalues -- 2.91876 2.91969 2.93122 2.94395 2.96486 Alpha virt. eigenvalues -- 2.98033 2.99536 3.00075 3.01648 3.03033 Alpha virt. eigenvalues -- 3.04636 3.05544 3.10742 3.12178 3.13582 Alpha virt. eigenvalues -- 3.14496 3.15147 3.16770 3.17615 3.21534 Alpha virt. eigenvalues -- 3.22990 3.25596 3.26705 3.27464 3.30105 Alpha virt. eigenvalues -- 3.31588 3.33501 3.34908 3.37961 3.41822 Alpha virt. eigenvalues -- 3.44489 3.45143 3.46854 3.47932 3.54128 Alpha virt. eigenvalues -- 3.55340 3.56723 3.57517 3.58117 3.59862 Alpha virt. eigenvalues -- 3.60907 3.66328 3.67625 3.86439 3.87916 Alpha virt. eigenvalues -- 3.92322 4.03373 4.12522 4.14463 4.15017 Alpha virt. eigenvalues -- 4.18259 4.20021 4.21282 4.23632 4.24226 Alpha virt. eigenvalues -- 4.27217 4.30854 4.34155 4.35024 4.39141 Alpha virt. eigenvalues -- 4.42881 4.47142 4.48934 4.50864 4.52429 Alpha virt. eigenvalues -- 4.54458 4.55964 4.61040 4.72131 4.72944 Alpha virt. eigenvalues -- 4.76985 4.83849 4.94888 4.99448 5.39923 Alpha virt. eigenvalues -- 5.85205 Condensed to atoms (all electrons): 1 2 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0.000000 0.000000 0.001123 0.000000 -0.000005 41 H 0.004123 0.000000 0.000004 -0.000235 -0.000021 0.000000 42 H 0.002995 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.027951 0.000000 0.000021 0.000000 0.000003 0.000000 44 H 0.000233 0.000005 0.000648 0.000081 0.000725 0.000000 45 H 0.000086 -0.000016 -0.000090 0.002344 0.000138 -0.000002 46 H 0.000044 0.000000 0.000000 -0.000013 0.004500 0.000000 47 H 0.000065 0.000000 0.000000 -0.000044 -0.003055 0.000000 48 H 0.001234 0.000000 0.000000 -0.000022 -0.003248 0.000000 37 38 39 40 41 42 1 S -0.000034 0.000000 0.000000 0.000033 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.000017 3 F 0.000000 0.000000 0.000000 0.000000 -0.000855 -0.001016 4 O 0.000000 0.000000 0.000000 0.000101 0.014928 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000052 0.000000 6 N 0.000000 0.000000 0.000000 -0.000004 0.000015 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 8 N 0.000030 0.000001 -0.000001 0.009224 0.000002 0.000000 9 N 0.000000 0.000531 0.000510 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000043 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000045 -0.000001 12 C 0.000000 0.000000 0.000000 0.000005 0.000412 0.000000 13 C 0.000000 0.000000 0.000000 -0.000023 -0.012415 0.000005 14 C 0.000000 0.000000 0.000000 -0.000005 0.000401 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000045 0.000000 16 C -0.000005 0.000000 0.000000 -0.000127 -0.000008 0.000000 17 C 0.004380 0.000002 0.000001 0.000347 0.000000 0.000000 18 C -0.008644 -0.000149 -0.000142 -0.009725 0.000000 0.000000 19 C -0.000188 -0.004188 -0.004289 -0.000173 0.000000 0.000000 20 C -0.035337 0.002328 0.002370 -0.036123 0.000000 0.000000 21 C 0.375663 -0.026711 0.000454 0.004051 0.000000 0.000000 22 C -0.029579 0.380743 0.003518 0.000465 0.000000 0.000000 23 C 0.003052 -0.036792 -0.037497 0.003113 0.000000 0.000000 24 C 0.000492 0.003490 0.381657 -0.031727 0.000000 0.000000 25 C 0.004087 0.000482 -0.026597 0.379867 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.028021 -0.000016 27 C 0.000000 0.000000 0.000000 0.000000 0.372358 0.004944 28 C 0.000000 0.000000 0.000000 0.000000 -0.031806 -0.028997 29 C 0.000000 0.000000 0.000000 0.000000 0.004993 0.374974 30 C 0.000000 0.000000 0.000000 0.000000 -0.000196 -0.029219 31 C 0.000000 0.000000 0.000000 0.000000 0.004123 0.002995 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 34 H 0.000000 0.000000 -0.000001 0.001123 -0.000235 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001743 -0.000001 0.000000 -0.000005 0.000000 0.000000 37 H 0.541339 -0.003785 0.000013 -0.000123 0.000000 0.000000 38 H -0.003785 0.515094 -0.000119 0.000013 0.000000 0.000000 39 H 0.000013 -0.000119 0.513212 -0.003658 0.000000 0.000000 40 H -0.000123 0.000013 -0.003658 0.521967 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.494865 -0.000105 42 H 0.000000 0.000000 0.000000 0.000000 -0.000105 0.514161 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004326 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 0.000061 0.000039 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000139 -0.000900 0.000121 0.002450 -0.000215 2 F -0.000088 0.013453 0.000126 -0.000005 -0.000002 0.000057 3 F -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003200 -0.002233 0.011281 0.000165 0.000019 5 N 0.000000 -0.033238 -0.032411 -0.000002 0.000001 0.000000 6 N 0.000000 0.002737 0.005239 0.000000 0.000000 0.000000 7 N 0.000000 0.000093 -0.000193 0.000000 0.000000 0.000000 8 N 0.000000 0.000193 0.002581 0.003958 -0.000225 0.000096 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000206 -0.000019 0.000000 0.000000 0.000000 11 C -0.000004 -0.000639 0.003888 0.000000 0.000000 0.000001 12 C 0.000005 0.372731 0.381832 0.000399 -0.000063 0.000046 13 C -0.000113 -0.032914 -0.033124 -0.006436 0.004450 -0.008607 14 C 0.000000 0.001312 -0.009099 -0.034368 -0.031056 -0.029979 15 C 0.000001 -0.000112 0.000018 0.390197 0.387584 0.387047 16 C 0.000000 0.000320 0.005120 -0.008007 -0.003506 0.005412 17 C 0.000000 0.000001 -0.000078 -0.000006 -0.000091 0.000001 18 C 0.000000 -0.000013 0.000698 0.000039 -0.000024 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 -0.000009 0.000000 0.000000 26 C 0.004873 -0.008454 0.005189 -0.001716 0.000027 0.007894 27 C 0.000221 -0.000112 -0.000075 0.000443 0.000016 0.000108 28 C 0.002452 0.000007 0.000001 0.000000 0.000001 -0.000083 29 C -0.026665 -0.000012 0.000000 0.000000 0.000000 -0.000020 30 C 0.370495 0.000203 0.000000 0.000004 0.000000 -0.000057 31 C -0.027951 0.000233 0.000086 0.000044 0.000065 0.001234 32 H 0.000000 0.000005 -0.000016 0.000000 0.000000 0.000000 33 H 0.000021 0.000648 -0.000090 0.000000 0.000000 0.000000 34 H 0.000000 0.000081 0.002344 -0.000013 -0.000044 -0.000022 35 H 0.000003 0.000725 0.000138 0.004500 -0.003055 -0.003248 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 0.000061 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000039 0.000002 -0.000005 42 H -0.004326 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.514001 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.535217 -0.020162 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.020162 0.520946 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.540220 -0.025849 -0.024301 47 H 0.000000 -0.000001 -0.000002 -0.025849 0.557141 -0.025743 48 H -0.000001 -0.000005 -0.000002 -0.024301 -0.025743 0.547573 Mulliken charges: 1 1 S 0.301845 2 F -0.306240 3 F -0.304102 4 O -0.593024 5 N -0.275797 6 N -0.283926 7 N -0.500625 8 N -0.515593 9 N -0.491656 10 C 0.184841 11 C 0.265418 12 C -0.099704 13 C 0.267754 14 C -0.158194 15 C -0.353913 16 C 0.073650 17 C -0.387665 18 C 0.264588 19 C 0.260415 20 C 0.074970 21 C -0.154065 22 C -0.117646 23 C 0.052526 24 C -0.114312 25 C -0.142161 26 C -0.038419 27 C -0.185379 28 C 0.365889 29 C -0.185452 30 C -0.180789 31 C 0.321063 32 H 0.156986 33 H 0.172250 34 H 0.351422 35 H 0.151768 36 H 0.195315 37 H 0.146895 38 H 0.169059 39 H 0.170567 40 H 0.161323 41 H 0.181569 42 H 0.166617 43 H 0.167082 44 H 0.164603 45 H 0.170259 46 H 0.149430 47 H 0.137758 48 H 0.142800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.301845 2 F -0.306240 3 F -0.304102 4 O -0.241602 5 N -0.275797 6 N -0.283926 7 N -0.500625 8 N -0.515593 9 N -0.491656 10 C 0.341827 11 C 0.437668 12 C 0.235159 13 C 0.267754 14 C -0.006426 15 C 0.076074 16 C 0.073650 17 C -0.192350 18 C 0.264588 19 C 0.260415 20 C 0.074970 21 C -0.007170 22 C 0.051413 23 C 0.052526 24 C 0.056255 25 C 0.019162 26 C -0.038419 27 C -0.003809 28 C 0.365889 29 C -0.018835 30 C -0.013708 31 C 0.321063 Electronic spatial extent (au): = 99848.5632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7579 Y= 0.3689 Z= -2.6710 Tot= 10.1236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.6289 YY= -195.7694 ZZ= -222.6034 XY= -80.3068 XZ= -74.5966 YZ= -6.9488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7050 YY= 9.5645 ZZ= -17.2695 XY= -80.3068 XZ= -74.5966 YZ= -6.9488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -276.3464 YYY= -5039.6683 ZZZ= -3744.1553 XYY= -845.8441 XXY= -1652.5794 XXZ= -1182.7282 XZZ= -853.4782 YZZ= -1531.0639 YYZ= -1193.4388 XYZ= -463.6263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4057.9780 YYYY= -91997.8154 ZZZZ= -56545.8194 XXXY= -2044.0886 XXXZ= -2618.2716 YYYX= -10065.0395 YYYZ= -26752.7238 ZZZX= -10868.9759 ZZZY= -23405.7910 XXYY= -15859.6827 XXZZ= -10541.0738 YYZZ= -21422.3246 XXYZ= -8292.1434 YYXZ= -4163.1568 ZZXY= -4610.0339 N-N= 3.126535127099D+03 E-N=-1.045367761553D+04 KE= 1.781659983044D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RwB97XD\6-31G(d,p)\C22H17F2N5O1S1\JACO L\02-Jan-2024\0\\# wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultraf ine scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,-2.9895467494,7 .9256511933,6.668881874\F,-2.0269104376,10.8030249608,2.8370554148\F,2 .3923154742,9.5012409197,-0.0173097781\O,1.0751343029,8.3975578182,4.4 484289451\N,1.1197380484,11.1568728264,5.0914513504\N,2.130778974,10.8 94193914,5.9496817232\N,2.7318060449,12.5099953301,4.4846741142\N,-0.5 065863125,7.3579122522,6.483923857\N,3.7816645337,4.2844125536,11.9911 749183\C,3.0688730797,11.7301243813,5.5459552616\C,1.4995664699,12.115 1384648,4.226280773\C,-0.1068085615,10.3932988025,5.1373202481\C,-0.06 58226404,9.168203062,4.182683677\C,-1.3616176924,8.3111260319,4.364732 3587\C,-1.3611606669,7.0937205448,3.42908609\C,-1.4929467933,7.8543579 059,5.7940237701\C,-2.2061966786,7.2396536445,8.0364250235\C,-0.887365 2342,7.0114274717,7.7637290472\C,2.9942995461,4.7490818631,11.27812321 65\C,0.112473192,6.4362829924,8.6827153695\C,-0.1051117746,6.411608873 7,10.0652179467\C,0.8341674239,5.8567969245,10.9194770388\C,2.01705349 2,5.3230347314,10.3962414799\C,2.2501486171,5.3517934879,9.0174285491\ C,1.3018755813,5.9054109738,8.1713714314\C,0.05138192,9.6564331509,2.7 414202674\C,1.177144302,9.3404038211,1.9833107998\C,1.2963741845,9.820 5703935,0.6890977722\C,0.3285675161,10.6179725176,0.1005975583\C,-0.80 01316008,10.940084994,0.8458656378\C,-0.9172864685,10.4582715544,2.138 1202938\H,4.029211141,11.7838688635,6.0383596103\H,0.8542178455,12.487 4309455,3.443590303\H,0.9366682902,7.9763807376,5.3140886574\H,-2.2204 549776,8.9432082788,4.1272025541\H,-2.7541337002,7.0267418416,8.942042 2328\H,-1.0065383297,6.8451642995,10.4845906714\H,0.6611740778,5.84294 10963,11.9894486643\H,3.1686989682,4.9399261894,8.6153072105\H,1.47676 28367,5.9250395561,7.1021738642\H,1.9569563295,8.7272524303,2.41443218 8\H,0.4579518239,10.9767400162,-0.9132089535\H,-1.5890900121,11.560224 5839,0.4373487374\H,-0.9440613714,11.0459139681,4.8864628788\H,-0.2209 899635,10.056630531,6.1682833277\H,-0.4750221655,6.4823078559,3.610793 7008\H,-2.2515996992,6.4832672811,3.5969513772\H,-1.3549851855,7.41431 01693,2.3849059462\\Version=ES64L-G09RevD.01\HF=-1794.9877643\RMSD=5.8 11e-09\RMSF=6.316e-07\Dipole=-3.8390652,0.1451376,-1.0508501\Quadrupol e=5.7285129,7.1109448,-12.8394577,-59.7061577,-55.4607805,-5.1662783\P G=C01 [X(C22H17F2N5O1S1)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 13 hours 48 minutes 42.1 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 2 00:58:05 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31G(d,p) Fre q ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=13,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=13,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-3587.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9895467494,7.9256511933,6.668881874 F,0,-2.0269104376,10.8030249608,2.8370554148 F,0,2.3923154742,9.5012409197,-0.0173097781 O,0,1.0751343029,8.3975578182,4.4484289451 N,0,1.1197380484,11.1568728264,5.0914513504 N,0,2.130778974,10.894193914,5.9496817232 N,0,2.7318060449,12.5099953301,4.4846741142 N,0,-0.5065863125,7.3579122522,6.483923857 N,0,3.7816645337,4.2844125536,11.9911749183 C,0,3.0688730797,11.7301243813,5.5459552616 C,0,1.4995664699,12.1151384648,4.226280773 C,0,-0.1068085615,10.3932988025,5.1373202481 C,0,-0.0658226404,9.168203062,4.182683677 C,0,-1.3616176924,8.3111260319,4.3647323587 C,0,-1.3611606669,7.0937205448,3.42908609 C,0,-1.4929467933,7.8543579059,5.7940237701 C,0,-2.2061966786,7.2396536445,8.0364250235 C,0,-0.8873652342,7.0114274717,7.7637290472 C,0,2.9942995461,4.7490818631,11.2781232165 C,0,0.112473192,6.4362829924,8.6827153695 C,0,-0.1051117746,6.4116088737,10.0652179467 C,0,0.8341674239,5.8567969245,10.9194770388 C,0,2.017053492,5.3230347314,10.3962414799 C,0,2.2501486171,5.3517934879,9.0174285491 C,0,1.3018755813,5.9054109738,8.1713714314 C,0,0.05138192,9.6564331509,2.7414202674 C,0,1.177144302,9.3404038211,1.9833107998 C,0,1.2963741845,9.8205703935,0.6890977722 C,0,0.3285675161,10.6179725176,0.1005975583 C,0,-0.8001316008,10.940084994,0.8458656378 C,0,-0.9172864685,10.4582715544,2.1381202938 H,0,4.029211141,11.7838688635,6.0383596103 H,0,0.8542178455,12.4874309455,3.443590303 H,0,0.9366682902,7.9763807376,5.3140886574 H,0,-2.2204549776,8.9432082788,4.1272025541 H,0,-2.7541337002,7.0267418416,8.9420422328 H,0,-1.0065383297,6.8451642995,10.4845906714 H,0,0.6611740778,5.8429410963,11.9894486643 H,0,3.1686989682,4.9399261894,8.6153072105 H,0,1.4767628367,5.9250395561,7.1021738642 H,0,1.9569563295,8.7272524303,2.414432188 H,0,0.4579518239,10.9767400162,-0.9132089535 H,0,-1.5890900121,11.5602245839,0.4373487374 H,0,-0.9440613714,11.0459139681,4.8864628788 H,0,-0.2209899635,10.056630531,6.1682833277 H,0,-0.4750221655,6.4823078559,3.6107937008 H,0,-2.2515996992,6.4832672811,3.5969513772 H,0,-1.3549851855,7.4143101693,2.3849059462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.735 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7188 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.356 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3424 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4022 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9726 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3519 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3458 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4455 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3198 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3595 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3195 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.302 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3795 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1594 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5537 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0908 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0905 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5642 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5262 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5354 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5062 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0925 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0918 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3659 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0797 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4748 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.436 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.3997 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.3993 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3856 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0846 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.3992 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.084 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.3987 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3862 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.084 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0836 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3935 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3947 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3856 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0816 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3852 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3904 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0832 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3841 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.5223 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.9078 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.5964 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.7819 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4955 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.3749 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.2837 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.2244 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2092 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5891 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.2004 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.534 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.8485 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.6169 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.002 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 109.1444 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.3744 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.5306 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.8896 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.769 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7778 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.5393 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.995 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.7968 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.2701 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.4138 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.3012 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.4153 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.9932 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.7446 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.0552 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2534 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.0495 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.4346 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.4763 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.8447 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.5941 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.389 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.6997 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.7671 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.5292 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.3574 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.9818 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.646 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.19 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.27 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.5365 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.1277 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.7695 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 119.1029 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.7056 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2674 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 119.0171 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.6878 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3654 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9443 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 119.8756 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.0134 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 120.1107 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.7282 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9402 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.3314 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.6612 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3997 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.9384 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.2137 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.6196 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.1376 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9391 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.6133 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.4456 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.6428 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.9314 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.4257 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.217 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3213 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4617 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2427 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4414 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.3159 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.4431 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.5164 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.0378 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9258 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1088 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.026 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.2707 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.4776 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.2406 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.0234 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -51.2467 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -171.5113 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.3622 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 176.6496 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.4562 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) 179.8046 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -176.3222 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 3.9386 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -91.8266 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 145.444 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 28.251 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 83.6395 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -39.0899 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -156.283 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.1655 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.4434 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0952 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6971 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.3259 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) -179.9471 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4344 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -179.725 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.8261 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.8147 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.3463 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.0615 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.7032 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.2856 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.9992 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.2361 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.6577 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 57.0576 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.2929 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -59.1062 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 63.0362 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -178.781 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 179.6349 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -58.2226 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.9602 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 59.0895 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -178.768 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -60.5852 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -1.9535 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.9345 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 116.8415 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.1394 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -122.2984 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.7207 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.4676 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.6601 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.44 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.0622 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.1304 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 175.0303 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.5097 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.2977 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.6022 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.4849 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -45.2876 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.4614 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.7661 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.4616 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -163.3109 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.8286 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.867 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.7642 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.5401 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 162.1834 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -17.7579 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -18.5441 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 161.5146 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3385 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.8173 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.7199 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.1244 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5449 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.1472 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.5126 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.7953 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.417 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8402 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.4415 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.9817 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8944 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0992 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.4688 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.3264 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9018 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0389 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.3033 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.8338 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0067 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6972 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8557 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.1652 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -178.0374 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 1.4462 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0517 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.5353 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -1.4503 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 177.9334 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.4897 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) -0.106 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9322 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0377 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.4529 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.4415 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9701 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0455 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) -0.0759 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.8487 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.023 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.9828 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9007 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0591 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.464 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) 0.0691 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.4967 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.8916 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989547 7.925651 6.668882 2 9 0 -2.026910 10.803025 2.837055 3 9 0 2.392315 9.501241 -0.017310 4 8 0 1.075134 8.397558 4.448429 5 7 0 1.119738 11.156873 5.091451 6 7 0 2.130779 10.894194 5.949682 7 7 0 2.731806 12.509995 4.484674 8 7 0 -0.506586 7.357912 6.483924 9 7 0 3.781665 4.284413 11.991175 10 6 0 3.068873 11.730124 5.545955 11 6 0 1.499566 12.115138 4.226281 12 6 0 -0.106809 10.393299 5.137320 13 6 0 -0.065823 9.168203 4.182684 14 6 0 -1.361618 8.311126 4.364732 15 6 0 -1.361161 7.093721 3.429086 16 6 0 -1.492947 7.854358 5.794024 17 6 0 -2.206197 7.239654 8.036425 18 6 0 -0.887365 7.011427 7.763729 19 6 0 2.994300 4.749082 11.278123 20 6 0 0.112473 6.436283 8.682715 21 6 0 -0.105112 6.411609 10.065218 22 6 0 0.834167 5.856797 10.919477 23 6 0 2.017053 5.323035 10.396241 24 6 0 2.250149 5.351793 9.017429 25 6 0 1.301876 5.905411 8.171371 26 6 0 0.051382 9.656433 2.741420 27 6 0 1.177144 9.340404 1.983311 28 6 0 1.296374 9.820570 0.689098 29 6 0 0.328568 10.617973 0.100598 30 6 0 -0.800132 10.940085 0.845866 31 6 0 -0.917286 10.458272 2.138120 32 1 0 4.029211 11.783869 6.038360 33 1 0 0.854218 12.487431 3.443590 34 1 0 0.936668 7.976381 5.314089 35 1 0 -2.220455 8.943208 4.127203 36 1 0 -2.754134 7.026742 8.942042 37 1 0 -1.006538 6.845164 10.484591 38 1 0 0.661174 5.842941 11.989449 39 1 0 3.168699 4.939926 8.615307 40 1 0 1.476763 5.925040 7.102174 41 1 0 1.956956 8.727252 2.414432 42 1 0 0.457952 10.976740 -0.913209 43 1 0 -1.589090 11.560225 0.437349 44 1 0 -0.944061 11.045914 4.886463 45 1 0 -0.220990 10.056631 6.168283 46 1 0 -0.475022 6.482308 3.610794 47 1 0 -2.251600 6.483267 3.596951 48 1 0 -1.354985 7.414310 2.384906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887621 0.000000 3 F 8.726516 5.419557 0.000000 4 O 4.655614 4.243286 4.784967 0.000000 5 N 5.460339 3.887018 5.519059 2.833600 0.000000 6 N 5.962150 5.194529 6.133001 3.098602 1.351948 7 N 7.649892 5.317309 5.425469 4.433736 2.190407 8 N 2.553748 5.242121 7.433944 2.779558 4.360735 9 N 9.350654 12.650287 13.166218 9.007568 10.095680 10 C 7.241508 5.845054 6.031216 4.035537 2.081903 11 C 6.608346 4.010939 5.063351 3.748319 1.345757 12 C 4.092083 3.024216 5.797551 2.419616 1.445533 13 C 4.034015 2.886039 4.877838 1.402247 2.487211 14 C 2.847428 2.997661 5.891577 2.439720 3.844935 15 C 3.720219 3.814795 5.635812 2.945265 5.042571 16 C 1.735013 4.209919 7.181858 2.949700 4.269231 17 C 1.718838 6.305807 9.545875 4.998159 5.922780 18 C 2.540406 6.320355 8.803411 4.094384 5.324871 19 C 8.194029 11.537522 12.269157 7.977424 9.102125 20 C 3.987013 7.603758 9.501689 4.764714 6.016289 21 C 4.706101 8.673187 10.836989 6.073326 6.982560 22 C 6.080173 9.898307 11.632846 6.956148 7.882781 23 C 6.762608 10.174735 11.226766 6.761389 7.935971 24 C 6.292442 9.284728 9.943069 5.615434 7.098596 25 C 4.975455 7.970092 9.009637 4.485812 6.090725 26 C 5.260020 2.375525 3.621415 2.355146 2.985858 27 C 6.427862 3.624101 2.346272 2.641244 3.600471 28 C 7.597214 4.077151 1.342412 4.025728 4.604087 29 C 7.835869 3.615345 2.349478 4.938749 5.081829 30 C 6.912877 2.342778 3.606531 4.791610 4.664536 31 C 5.588938 1.355961 4.063896 3.681550 3.655089 32 H 8.034075 6.920044 6.675399 4.766713 3.123266 33 H 6.781362 3.392051 4.822956 4.217294 2.134557 34 H 4.153697 4.786273 5.733055 0.972589 3.193527 35 H 2.843775 2.271752 6.226238 3.355865 4.121526 36 H 2.455751 7.215264 10.624456 6.060940 6.847767 37 H 4.433893 8.671252 11.353275 6.571038 7.224807 38 H 6.780404 10.751490 12.670527 7.972729 8.719548 39 H 7.115273 9.734397 9.794409 5.805265 7.434126 40 H 4.913055 7.366254 8.019632 3.649248 5.616276 41 H 6.573492 4.512055 2.588815 2.241306 3.710852 42 H 8.870315 4.502133 2.592585 5.981660 6.043704 43 H 7.348701 2.554140 4.505299 5.761017 5.400103 44 H 4.134860 2.330585 6.128981 3.358990 2.076921 45 H 3.529388 3.862063 6.737907 2.718522 2.041483 46 H 4.214021 4.655709 5.522564 2.602460 5.156274 47 H 3.473009 4.391837 6.613395 3.931499 5.953322 48 H 4.613644 3.484151 4.916115 3.336223 5.239887 6 7 8 9 10 6 N 0.000000 7 N 2.262365 0.000000 8 N 4.443692 6.405322 0.000000 9 N 9.105727 11.185257 7.626619 0.000000 10 C 1.319771 1.359460 5.725376 9.873579 0.000000 11 C 2.204370 1.319505 5.634963 11.261519 2.086265 12 C 2.432617 3.600567 3.344658 9.970659 3.469732 13 C 3.305508 4.368695 2.960934 9.981338 4.271799 14 C 4.623974 5.865237 2.476019 10.041434 5.719623 15 C 5.743748 6.870420 3.183100 10.375463 6.752968 16 C 4.732465 6.421674 1.302047 8.886547 5.991102 17 C 6.043138 8.048311 2.304977 7.760669 7.361598 18 C 5.241740 7.354240 1.379473 6.863508 6.544956 19 C 8.179264 10.317540 6.484331 1.159441 9.033176 20 C 5.604998 7.834184 2.463193 5.388823 6.826736 21 C 6.483087 8.739616 3.725901 4.831284 7.667107 22 C 7.194125 9.448427 4.870842 3.508371 8.268290 23 C 7.129000 9.333269 5.080917 2.595458 8.104468 24 C 6.335892 8.486325 4.247675 3.511127 7.307841 25 C 5.523671 7.697855 2.868410 4.834034 6.628905 26 C 4.018568 4.285607 4.427286 11.328353 4.612035 27 C 4.365293 4.326673 5.198148 11.511035 4.688479 28 C 5.433474 4.868251 6.549455 12.828198 5.511553 29 C 6.126667 5.345599 7.216116 13.907685 6.196618 30 C 5.885684 5.308496 6.686242 13.766218 6.138746 31 C 4.899871 4.799142 5.354149 12.541107 5.396334 32 H 2.098435 2.150455 6.353037 9.578055 1.080555 33 H 3.232415 2.147022 6.116157 12.203305 3.146132 34 H 3.216133 4.946121 1.958061 8.142979 4.323269 35 H 5.104999 6.113481 3.317325 10.934893 6.144652 36 H 6.911858 8.945934 3.347161 7.715843 8.219649 37 H 6.841257 9.058947 4.064259 5.635081 8.053691 38 H 8.009599 10.249818 5.828345 3.488047 9.053980 39 H 6.605766 8.634753 4.888474 3.493123 7.452361 40 H 5.142808 7.196394 2.523694 5.648589 6.217366 41 H 4.150161 4.381260 4.950242 10.713654 4.478843 42 H 7.064307 6.054620 8.291189 14.911654 7.007517 43 H 6.683325 5.996086 7.442601 14.672196 6.915443 44 H 3.257007 3.977055 4.042848 10.887025 4.123920 45 H 2.506016 4.191962 2.732082 9.123914 3.743137 46 H 5.632525 6.883344 3.003757 9.653026 6.621452 47 H 6.648072 7.870441 3.484923 10.568738 7.722406 48 H 6.080113 6.861261 4.186276 11.334100 6.941830 11 12 13 14 15 11 C 0.000000 12 C 2.524909 0.000000 13 C 3.337180 1.553664 0.000000 14 C 4.761938 2.550859 1.564227 0.000000 15 C 5.833860 3.921566 2.559158 1.535419 0.000000 16 C 5.437573 2.966287 2.521763 1.506240 2.487743 17 C 7.212505 4.770505 4.811634 3.916975 4.686465 18 C 6.652732 4.352510 4.260340 3.669783 4.361237 19 C 10.306381 8.898512 8.901587 8.913874 9.277648 20 C 7.350730 5.317507 5.267396 4.932845 5.495857 21 C 8.318559 6.335458 6.496504 6.138608 6.788312 22 C 9.187408 7.409360 7.560409 7.335522 7.902873 23 C 9.190695 7.607537 7.598157 7.531481 7.942853 24 C 8.322338 6.784340 6.580537 6.591668 6.877895 25 C 7.359588 5.597410 5.331608 5.231841 5.567146 26 C 3.216719 2.511639 1.526219 2.538023 3.005937 27 C 3.582460 3.564393 2.532165 3.629861 3.685220 28 C 4.221136 4.699322 3.806088 4.780547 4.691027 29 C 4.542467 5.060495 4.349805 5.134307 5.133651 30 C 4.254006 4.381353 3.848783 4.428218 4.667151 31 C 3.598166 3.107458 2.563105 3.124974 3.630953 32 H 3.129292 4.455583 5.201398 6.627368 7.606702 33 H 1.080593 2.859665 3.522784 4.816633 5.830971 34 H 4.316190 2.638481 1.924969 2.509074 3.100378 35 H 4.889736 2.755105 2.167058 1.092497 2.155541 36 H 8.137822 5.728695 5.870636 4.953838 5.686611 37 H 8.556847 6.480129 6.781997 6.302999 7.068782 38 H 10.015495 8.261187 8.516541 8.265587 8.884486 39 H 8.575152 7.250146 6.927381 7.067966 7.214939 40 H 6.825585 5.131636 4.628294 4.609056 4.786564 41 H 3.869079 3.801178 2.722643 3.871662 3.835081 42 H 5.366122 6.104774 5.432611 6.186517 6.102666 43 H 4.919729 5.064445 4.697834 5.102228 5.380716 44 H 2.747799 1.090792 2.189157 2.815248 4.232937 45 H 3.311970 1.090536 2.180822 2.756921 4.193093 46 H 6.000550 4.214465 2.776425 2.167729 1.091826 47 H 6.795975 4.718179 3.511351 2.173160 1.092572 48 H 5.799734 4.243595 2.823134 2.173485 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.226432 1.365931 0.000000 19 C 7.736502 6.614886 5.704077 0.000000 20 C 3.596227 2.537583 1.474789 4.229387 0.000000 21 C 4.717066 3.035822 2.503708 3.720415 1.399738 22 C 5.972937 4.412266 3.775658 2.453942 2.420692 23 C 6.317286 5.203653 4.268072 1.436018 2.793371 24 C 5.537502 4.938157 3.764325 2.455150 2.420291 25 C 4.154661 3.755660 2.486407 3.722002 1.399277 26 C 3.866628 6.242961 5.753337 10.277070 6.758113 27 C 4.884593 7.245712 6.565026 10.525010 7.378988 28 C 6.140568 8.538873 7.918990 11.862985 8.760876 29 C 6.585635 8.989740 8.556240 12.902987 9.549135 30 C 5.872476 8.208188 7.956054 12.710556 9.084784 31 C 4.525194 6.841841 6.597659 11.464511 7.750388 32 H 6.781960 7.970098 7.065821 8.832576 7.136535 33 H 5.700797 7.615736 7.189112 11.217928 8.038346 34 H 2.479568 4.222734 3.202963 7.086537 3.794581 35 H 2.119707 4.264308 4.328190 9.793877 5.699116 36 H 3.490782 1.079680 2.207596 6.609803 2.938252 37 H 4.822498 2.754690 2.728541 4.585843 2.160122 38 H 6.860709 5.079273 4.649736 2.673198 3.404058 39 H 6.179360 5.874807 4.633353 2.675337 3.403549 40 H 3.775275 4.020600 2.684585 4.596123 2.149597 41 H 4.907689 7.152034 6.296761 9.770719 6.924019 42 H 7.651290 10.057805 9.634461 13.922836 10.621529 43 H 6.514343 8.763225 8.652157 13.598585 9.855768 44 H 3.363179 5.099300 4.955699 9.798679 6.064363 45 H 2.570593 3.919995 3.501823 8.038571 4.420462 46 H 2.772217 4.812146 4.206764 8.592334 5.106041 47 H 2.698624 4.503677 4.416121 9.461885 5.608569 48 H 3.440169 5.717931 5.414122 10.252270 6.540059 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407936 1.399249 0.000000 24 C 2.787171 2.424422 1.398673 0.000000 25 C 2.412987 2.788046 2.408462 1.386191 0.000000 26 C 8.011953 9.051552 9.013240 7.921665 6.717014 27 C 8.691332 9.597303 9.360668 8.157154 7.078618 28 C 10.074563 10.981156 10.722679 9.499513 8.444698 29 C 10.824751 11.831001 11.699899 10.532568 9.396433 30 C 10.294980 11.401245 11.432299 10.358941 9.133970 31 C 8.937225 10.067442 10.157636 9.134202 7.877394 32 H 7.884757 8.316477 8.048745 7.308318 6.822343 33 H 9.037803 9.992727 10.050876 9.161529 8.116360 34 H 5.109505 5.993623 5.834017 4.725295 3.547726 35 H 6.792915 8.061740 8.388265 7.536502 6.163629 36 H 2.942317 4.260860 5.270820 5.277687 4.278145 37 H 1.084626 2.134056 3.386265 3.871528 3.400426 38 H 2.147846 1.083955 2.155695 3.405726 3.871965 39 H 3.871166 3.405861 2.155177 1.084007 2.148085 40 H 3.393922 3.871613 3.391932 2.143580 1.083584 41 H 8.255232 9.046323 8.677649 7.421539 6.444709 42 H 11.903080 12.898365 12.739657 11.552902 10.438400 43 H 11.018453 12.176875 12.291719 11.265085 10.007483 44 H 7.000009 8.153913 8.478043 7.725986 6.500741 45 H 5.337201 6.428515 6.729888 6.029896 4.854287 46 H 6.465402 7.451315 7.320974 6.159247 4.928392 47 H 6.815498 7.970810 8.111590 7.136354 5.821205 48 H 7.845686 8.947466 8.940110 7.825683 6.543613 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.406029 1.385555 0.000000 29 C 2.824063 2.428348 1.385219 0.000000 30 C 2.442532 2.786105 2.381853 1.390375 0.000000 31 C 1.394717 2.379125 2.721511 2.393565 1.384121 32 H 5.587389 5.527045 6.319616 7.093031 7.141185 33 H 3.025250 3.484319 3.859388 3.866107 3.446640 34 H 3.197645 3.607280 4.992090 5.876077 5.636048 35 H 2.755054 4.037043 4.995840 5.051326 4.095364 36 H 7.296157 8.320572 9.608495 10.028516 9.202198 37 H 8.305367 9.125045 10.493242 11.128518 10.474541 38 H 10.022006 10.612317 11.996789 12.816253 12.340816 39 H 8.152647 8.204503 9.494792 10.621056 10.588567 40 H 5.913644 6.160945 7.505681 8.506706 8.335246 41 H 2.145113 1.081632 2.146740 3.402984 3.867630 42 H 3.907022 3.403625 2.146408 1.083170 2.162975 43 H 3.409445 3.869064 3.378710 2.163019 1.083473 44 H 2.742767 3.979519 4.913135 4.970636 4.044545 45 H 3.460886 4.470096 5.690307 6.118327 5.426235 46 H 3.332864 3.680634 4.776835 5.483699 5.255692 47 H 4.013059 4.745877 5.672858 5.998128 5.434929 48 H 2.670597 3.206680 3.961762 4.279704 3.886849 31 32 33 34 35 31 C 0.000000 32 H 6.437151 0.000000 33 H 2.993320 4.160338 0.000000 34 H 4.436632 4.958362 4.884172 0.000000 35 H 2.819594 7.126023 4.741567 3.508687 0.000000 36 H 7.838543 8.779260 8.548234 5.261737 5.209639 37 H 9.095388 8.337778 9.212669 5.638244 6.803805 38 H 10.992792 9.058353 10.826736 7.013408 8.929186 39 H 9.439352 7.363470 9.437601 5.009996 8.075415 40 H 7.136070 6.478624 7.539083 2.774338 5.623986 41 H 3.366608 5.173973 4.051437 3.164301 4.520065 42 H 3.386842 7.856822 4.628273 6.928965 6.059279 43 H 2.135005 7.936413 3.983334 6.557895 4.567540 44 H 2.810592 5.157992 2.719129 3.625195 2.574301 45 H 4.109545 4.589601 3.806418 2.529281 3.066526 46 H 4.262939 7.368022 6.152751 2.669520 3.060922 47 H 4.439509 8.573531 6.761627 3.917014 2.516634 48 H 3.085155 7.837751 5.633644 3.761344 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338058 0.000000 38 H 4.727832 2.459739 0.000000 39 H 6.288203 4.955478 4.299761 0.000000 40 H 4.743348 4.295830 4.955540 2.474403 0.000000 41 H 8.227746 8.800683 10.083613 7.366343 5.482509 42 H 11.092608 12.211654 13.887972 11.601030 9.529114 43 H 9.707708 11.113876 13.084419 11.547463 9.250657 44 H 5.989811 6.999231 8.949867 8.252404 6.082197 45 H 4.826052 5.437013 7.240121 6.607464 4.563393 46 H 5.823484 6.903858 8.479481 6.379718 4.038533 47 H 5.396101 7.008618 8.906642 7.546220 5.147707 48 H 6.715941 8.127130 9.938880 8.087286 5.699942 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950660 2.520881 0.000000 44 H 4.461281 5.967128 4.524952 0.000000 45 H 4.538953 7.173221 6.080798 1.773296 0.000000 46 H 3.519315 6.444917 6.090742 4.761705 4.402393 47 H 4.913834 6.919141 6.016436 4.918358 4.848097 48 H 3.562814 5.182201 4.586545 4.428904 4.752026 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.773630 1.771952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327050 0.0729530 0.0654727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5775781725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5351270986 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3587.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2264 854. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2912 1510. Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -1794.98776431 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0075 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13408540D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 1.67D+02 5.86D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 2.12D+01 8.86D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 5.79D-01 1.21D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 7.13D-03 1.30D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 6.14D-05 7.63D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 3.85D-07 3.49D-05. 136 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.85D-09 3.77D-06. 61 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.05D-11 3.19D-07. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 5.36D-14 1.56D-08. 1 vectors produced by pass 9 Test12= 4.98D-14 1.00D-09 XBig12= 2.69D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 1065 with 147 vectors. Isotropic polarizability for W= 0.000000 314.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10203 -24.85735 -24.84130 -19.27662 -14.54286 Alpha occ. eigenvalues -- -14.48168 -14.47496 -14.46128 -14.44224 -10.40036 Alpha occ. eigenvalues -- -10.39491 -10.39420 -10.39062 -10.36478 -10.36421 Alpha occ. eigenvalues -- -10.35652 -10.35328 -10.35313 -10.34996 -10.34366 Alpha occ. eigenvalues -- -10.34183 -10.33886 -10.33569 -10.33474 -10.33352 Alpha occ. eigenvalues -- -10.32866 -10.32774 -10.32481 -10.32458 -10.31936 Alpha occ. eigenvalues -- -10.30186 -8.12174 -6.07082 -6.06710 -6.06406 Alpha occ. eigenvalues -- -1.34298 -1.33112 -1.18569 -1.14580 -1.09739 Alpha occ. eigenvalues -- -1.01653 -1.00727 -0.98857 -0.98701 -0.94769 Alpha occ. eigenvalues -- -0.93366 -0.92455 -0.90714 -0.88391 -0.87392 Alpha occ. 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0.08350 0.10253 0.10826 0.13316 Alpha virt. eigenvalues -- 0.14745 0.15716 0.16954 0.17460 0.17723 Alpha virt. eigenvalues -- 0.18772 0.19706 0.20306 0.20548 0.21247 Alpha virt. eigenvalues -- 0.22086 0.22383 0.22933 0.23235 0.24052 Alpha virt. eigenvalues -- 0.24281 0.24537 0.25063 0.25359 0.25513 Alpha virt. eigenvalues -- 0.25758 0.26549 0.26863 0.27633 0.28543 Alpha virt. eigenvalues -- 0.29593 0.30085 0.30411 0.31087 0.31820 Alpha virt. eigenvalues -- 0.32552 0.33191 0.33647 0.34252 0.35411 Alpha virt. eigenvalues -- 0.35899 0.36975 0.37554 0.38416 0.39263 Alpha virt. eigenvalues -- 0.39879 0.40515 0.41301 0.42139 0.43563 Alpha virt. eigenvalues -- 0.44088 0.45858 0.46412 0.47447 0.47987 Alpha virt. eigenvalues -- 0.50801 0.51186 0.51892 0.54175 0.54998 Alpha virt. eigenvalues -- 0.56347 0.56858 0.57382 0.58047 0.58753 Alpha virt. eigenvalues -- 0.59388 0.60246 0.60558 0.60685 0.61573 Alpha virt. eigenvalues -- 0.61584 0.62382 0.62647 0.63397 0.63830 Alpha virt. eigenvalues -- 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eigenvalues -- 1.07773 1.08424 1.09317 1.09740 1.09992 Alpha virt. eigenvalues -- 1.11815 1.13372 1.14459 1.16373 1.17820 Alpha virt. eigenvalues -- 1.18203 1.18712 1.19087 1.19711 1.21043 Alpha virt. eigenvalues -- 1.21467 1.23143 1.24307 1.25323 1.25839 Alpha virt. eigenvalues -- 1.26606 1.27686 1.28364 1.28614 1.29847 Alpha virt. eigenvalues -- 1.30578 1.31430 1.32628 1.34346 1.34915 Alpha virt. eigenvalues -- 1.36008 1.36909 1.37260 1.38663 1.39075 Alpha virt. eigenvalues -- 1.41046 1.41424 1.42435 1.43397 1.43899 Alpha virt. eigenvalues -- 1.44337 1.44887 1.45435 1.45679 1.45748 Alpha virt. eigenvalues -- 1.46254 1.47168 1.48442 1.48860 1.50472 Alpha virt. eigenvalues -- 1.51207 1.51353 1.52179 1.53399 1.54749 Alpha virt. eigenvalues -- 1.55074 1.56427 1.57360 1.58517 1.58816 Alpha virt. eigenvalues -- 1.59274 1.60345 1.60417 1.61980 1.62584 Alpha virt. eigenvalues -- 1.63697 1.64775 1.67772 1.68201 1.70765 Alpha virt. eigenvalues -- 1.71464 1.74152 1.74853 1.76224 1.77419 Alpha virt. eigenvalues -- 1.78266 1.81602 1.83307 1.83475 1.84010 Alpha virt. eigenvalues -- 1.84740 1.85342 1.85983 1.87154 1.88011 Alpha virt. eigenvalues -- 1.88112 1.88737 1.89940 1.90378 1.91154 Alpha virt. eigenvalues -- 1.91460 1.92414 1.93248 1.94105 1.94953 Alpha virt. eigenvalues -- 1.95115 1.96345 1.96950 1.97958 1.98771 Alpha virt. eigenvalues -- 1.99625 2.00300 2.01044 2.01647 2.01740 Alpha virt. eigenvalues -- 2.02338 2.02438 2.03214 2.03830 2.04446 Alpha virt. eigenvalues -- 2.04774 2.05206 2.05629 2.06175 2.06930 Alpha virt. eigenvalues -- 2.08484 2.09291 2.10150 2.11406 2.13042 Alpha virt. eigenvalues -- 2.13493 2.14371 2.14772 2.15460 2.16207 Alpha virt. eigenvalues -- 2.17443 2.18023 2.18426 2.19270 2.19291 Alpha virt. eigenvalues -- 2.20142 2.21698 2.22963 2.23467 2.24800 Alpha virt. eigenvalues -- 2.25093 2.26528 2.29006 2.30695 2.30899 Alpha virt. eigenvalues -- 2.31270 2.32260 2.33287 2.34654 2.34963 Alpha virt. eigenvalues -- 2.35740 2.36476 2.36827 2.37526 2.38408 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3.13582 Alpha virt. eigenvalues -- 3.14496 3.15147 3.16770 3.17615 3.21534 Alpha virt. eigenvalues -- 3.22990 3.25596 3.26705 3.27464 3.30105 Alpha virt. eigenvalues -- 3.31588 3.33501 3.34908 3.37961 3.41822 Alpha virt. eigenvalues -- 3.44489 3.45143 3.46854 3.47932 3.54128 Alpha virt. eigenvalues -- 3.55340 3.56723 3.57517 3.58117 3.59862 Alpha virt. eigenvalues -- 3.60907 3.66328 3.67625 3.86439 3.87916 Alpha virt. eigenvalues -- 3.92322 4.03373 4.12522 4.14463 4.15017 Alpha virt. eigenvalues -- 4.18259 4.20021 4.21282 4.23632 4.24226 Alpha virt. eigenvalues -- 4.27217 4.30854 4.34155 4.35024 4.39141 Alpha virt. eigenvalues -- 4.42881 4.47142 4.48934 4.50864 4.52429 Alpha virt. eigenvalues -- 4.54458 4.55964 4.61040 4.72131 4.72944 Alpha virt. eigenvalues -- 4.76985 4.83849 4.94888 4.99448 5.39923 Alpha virt. eigenvalues -- 5.85205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.300515 -0.000067 0.000000 -0.000364 -0.000013 -0.000002 2 F -0.000067 9.106153 0.000000 0.000018 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003326 0.000000 0.000000 0.000087 0.000000 -0.000003 21 C 0.000204 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 0.000054 0.000000 0.000000 -0.000109 0.000000 0.000002 26 C -0.000193 -0.061388 0.003473 -0.052649 -0.003711 0.000025 27 C 0.000003 0.002723 -0.036904 -0.006724 0.000653 0.000037 28 C 0.000000 -0.000075 0.285756 0.000829 -0.000022 0.000002 29 C 0.000000 0.002872 -0.042241 -0.000006 0.000018 0.000000 30 C -0.000001 -0.042781 0.003204 -0.000057 0.000004 0.000001 31 C -0.000023 0.280467 0.000110 0.002824 -0.001172 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.005005 -0.046672 33 H 0.000000 -0.000057 0.000000 0.000024 -0.044023 0.002820 34 H 0.000877 0.000001 0.000000 0.290489 -0.000560 0.002218 35 H -0.001977 0.016071 0.000000 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0.000012 0.000000 0.000000 0.000025 21 C 0.000000 0.004255 -0.000087 0.000000 0.000000 0.000000 22 C 0.000000 -0.000119 0.000126 0.000000 0.000000 0.000000 23 C 0.000000 -0.000008 -0.093830 0.000000 0.000000 0.000000 24 C 0.000000 0.000615 0.000167 0.000000 0.000000 0.000000 25 C 0.000000 -0.005217 -0.000087 0.000000 0.000000 -0.000004 26 C -0.000300 0.000017 0.000000 -0.000058 0.003471 -0.069595 27 C -0.000285 -0.000002 0.000000 0.000109 0.002464 -0.000022 28 C -0.000041 0.000000 0.000000 0.000004 0.000077 0.000012 29 C -0.000003 0.000000 0.000000 0.000000 -0.000104 0.000001 30 C 0.000007 0.000000 0.000000 -0.000001 -0.000596 -0.000057 31 C 0.000062 0.000004 0.000000 0.000000 -0.000555 -0.000136 32 H -0.039898 0.000000 0.000000 0.405552 0.005864 -0.000123 33 H -0.027138 0.000000 0.000000 0.005422 0.391648 0.002472 34 H 0.000003 0.049231 0.000000 0.000015 0.000038 -0.002382 35 H 0.000000 0.003912 0.000000 0.000000 -0.000004 -0.001255 36 H 0.000000 0.003750 0.000000 0.000000 0.000000 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0.003776 -0.000089 0.000054 0.000000 0.000000 6 N -0.002289 0.000001 0.000000 -0.000038 0.000001 -0.000003 7 N 0.000060 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.002188 -0.060205 -0.004225 0.422544 -0.103214 0.433463 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000259 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.004609 0.000130 0.000000 -0.000009 0.000000 0.000000 12 C 0.339860 -0.068390 0.004864 -0.007073 -0.000084 -0.000029 13 C 4.887845 0.334446 -0.042779 -0.032622 -0.000044 0.000315 14 C 0.334446 5.173766 0.348305 0.316843 0.002665 0.004328 15 C -0.042779 0.348305 4.987058 -0.056739 -0.000029 0.000071 16 C -0.032622 0.316843 -0.056739 5.125431 -0.064200 -0.068170 17 C -0.000044 0.002665 -0.000029 -0.064200 5.414622 0.532228 18 C 0.000315 0.004328 0.000071 -0.068170 0.532228 4.658851 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 20 C -0.000024 -0.000092 0.000006 0.011997 -0.071886 0.351485 21 C 0.000000 0.000003 0.000000 -0.000069 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0.497401 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.947918 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.223380 0.444533 -0.014636 -0.020535 -0.071505 27 C 0.000000 0.444533 5.112834 0.472365 -0.081772 -0.033106 28 C 0.000000 -0.014636 0.472365 4.486388 0.511808 -0.017384 29 C 0.000000 -0.020535 -0.081772 0.511808 5.051763 0.442578 30 C 0.000000 -0.071505 -0.033106 -0.017384 0.442578 5.024093 31 C 0.000000 0.439524 -0.034916 -0.036953 -0.032266 0.527569 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000013 -0.000743 -0.000047 0.000234 0.001489 34 H 0.000448 0.006286 0.000128 -0.000008 0.000000 0.000003 35 H 0.000000 -0.009122 -0.000212 0.000009 -0.000018 0.000289 36 H -0.000141 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.004087 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000482 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.026597 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.379867 -0.000001 0.000000 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0.003750 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.405552 0.005422 0.000015 0.000000 0.000000 11 C -0.000555 0.005864 0.391648 0.000038 -0.000004 0.000000 12 C -0.000136 -0.000123 0.002472 -0.002382 -0.001255 0.000000 13 C -0.055131 0.000003 -0.000329 -0.028895 -0.028238 0.000001 14 C -0.003666 0.000000 0.000008 -0.006865 0.373671 -0.000038 15 C -0.002002 0.000000 0.000000 0.000341 -0.032053 0.000001 16 C 0.000133 0.000000 0.000000 -0.005869 -0.036049 0.002019 17 C 0.000000 0.000000 0.000000 0.000400 0.000030 0.368189 18 C 0.000000 0.000000 0.000000 0.000529 0.000017 -0.006262 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000825 0.000003 -0.004767 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002404 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000026 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000448 0.000000 -0.000141 26 C 0.439524 0.000000 0.000013 0.006286 -0.009122 0.000000 27 C -0.034916 0.000001 -0.000743 0.000128 -0.000212 0.000000 28 C -0.036953 0.000000 -0.000047 -0.000008 0.000009 0.000000 29 C -0.032266 0.000000 0.000234 0.000000 -0.000018 0.000000 30 C 0.527569 0.000000 0.001489 0.000003 0.000289 0.000000 31 C 4.610481 0.000000 0.002386 -0.000116 0.001497 0.000000 32 H 0.000000 0.513388 -0.000097 0.000000 0.000000 0.000000 33 H 0.002386 -0.000097 0.493088 -0.000002 -0.000001 0.000000 34 H -0.000116 0.000000 -0.000002 0.339836 0.000006 -0.000002 35 H 0.001497 0.000000 -0.000001 0.000006 0.559324 -0.000002 36 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.465275 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001743 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001123 0.000000 -0.000005 41 H 0.004123 0.000000 0.000004 -0.000235 -0.000021 0.000000 42 H 0.002995 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.027951 0.000000 0.000021 0.000000 0.000003 0.000000 44 H 0.000233 0.000005 0.000648 0.000081 0.000725 0.000000 45 H 0.000086 -0.000016 -0.000090 0.002344 0.000138 -0.000002 46 H 0.000044 0.000000 0.000000 -0.000013 0.004500 0.000000 47 H 0.000065 0.000000 0.000000 -0.000044 -0.003055 0.000000 48 H 0.001234 0.000000 0.000000 -0.000022 -0.003248 0.000000 37 38 39 40 41 42 1 S -0.000034 0.000000 0.000000 0.000033 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.000017 3 F 0.000000 0.000000 0.000000 0.000000 -0.000855 -0.001016 4 O 0.000000 0.000000 0.000000 0.000101 0.014928 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000052 0.000000 6 N 0.000000 0.000000 0.000000 -0.000004 0.000015 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 8 N 0.000030 0.000001 -0.000001 0.009224 0.000002 0.000000 9 N 0.000000 0.000531 0.000510 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000043 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000045 -0.000001 12 C 0.000000 0.000000 0.000000 0.000005 0.000412 0.000000 13 C 0.000000 0.000000 0.000000 -0.000023 -0.012415 0.000005 14 C 0.000000 0.000000 0.000000 -0.000005 0.000401 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000045 0.000000 16 C -0.000005 0.000000 0.000000 -0.000127 -0.000008 0.000000 17 C 0.004380 0.000002 0.000001 0.000347 0.000000 0.000000 18 C -0.008644 -0.000149 -0.000142 -0.009725 0.000000 0.000000 19 C -0.000188 -0.004188 -0.004289 -0.000173 0.000000 0.000000 20 C -0.035337 0.002328 0.002370 -0.036123 0.000000 0.000000 21 C 0.375663 -0.026711 0.000454 0.004051 0.000000 0.000000 22 C -0.029579 0.380743 0.003518 0.000465 0.000000 0.000000 23 C 0.003052 -0.036792 -0.037497 0.003113 0.000000 0.000000 24 C 0.000492 0.003490 0.381657 -0.031727 0.000000 0.000000 25 C 0.004087 0.000482 -0.026597 0.379867 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.028021 -0.000016 27 C 0.000000 0.000000 0.000000 0.000000 0.372358 0.004944 28 C 0.000000 0.000000 0.000000 0.000000 -0.031806 -0.028997 29 C 0.000000 0.000000 0.000000 0.000000 0.004993 0.374974 30 C 0.000000 0.000000 0.000000 0.000000 -0.000196 -0.029219 31 C 0.000000 0.000000 0.000000 0.000000 0.004123 0.002995 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 34 H 0.000000 0.000000 -0.000001 0.001123 -0.000235 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001743 -0.000001 0.000000 -0.000005 0.000000 0.000000 37 H 0.541339 -0.003785 0.000013 -0.000123 0.000000 0.000000 38 H -0.003785 0.515094 -0.000119 0.000013 0.000000 0.000000 39 H 0.000013 -0.000119 0.513212 -0.003658 0.000000 0.000000 40 H -0.000123 0.000013 -0.003658 0.521967 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.494865 -0.000105 42 H 0.000000 0.000000 0.000000 0.000000 -0.000105 0.514161 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004326 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 0.000061 0.000039 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000139 -0.000900 0.000121 0.002450 -0.000215 2 F -0.000088 0.013453 0.000126 -0.000005 -0.000002 0.000057 3 F -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003200 -0.002233 0.011281 0.000165 0.000019 5 N 0.000000 -0.033238 -0.032411 -0.000002 0.000001 0.000000 6 N 0.000000 0.002737 0.005239 0.000000 0.000000 0.000000 7 N 0.000000 0.000093 -0.000193 0.000000 0.000000 0.000000 8 N 0.000000 0.000193 0.002581 0.003958 -0.000225 0.000096 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000206 -0.000019 0.000000 0.000000 0.000000 11 C -0.000004 -0.000639 0.003888 0.000000 0.000000 0.000001 12 C 0.000005 0.372731 0.381832 0.000399 -0.000063 0.000046 13 C -0.000113 -0.032914 -0.033124 -0.006436 0.004450 -0.008607 14 C 0.000000 0.001312 -0.009099 -0.034368 -0.031056 -0.029979 15 C 0.000001 -0.000112 0.000018 0.390197 0.387584 0.387047 16 C 0.000000 0.000320 0.005120 -0.008007 -0.003506 0.005412 17 C 0.000000 0.000001 -0.000078 -0.000006 -0.000091 0.000001 18 C 0.000000 -0.000013 0.000698 0.000039 -0.000024 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 -0.000009 0.000000 0.000000 26 C 0.004873 -0.008454 0.005189 -0.001716 0.000027 0.007894 27 C 0.000221 -0.000112 -0.000075 0.000443 0.000016 0.000108 28 C 0.002452 0.000007 0.000001 0.000000 0.000001 -0.000083 29 C -0.026665 -0.000012 0.000000 0.000000 0.000000 -0.000020 30 C 0.370495 0.000203 0.000000 0.000004 0.000000 -0.000057 31 C -0.027951 0.000233 0.000086 0.000044 0.000065 0.001234 32 H 0.000000 0.000005 -0.000016 0.000000 0.000000 0.000000 33 H 0.000021 0.000648 -0.000090 0.000000 0.000000 0.000000 34 H 0.000000 0.000081 0.002344 -0.000013 -0.000044 -0.000022 35 H 0.000003 0.000725 0.000138 0.004500 -0.003055 -0.003248 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 0.000061 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000039 0.000002 -0.000005 42 H -0.004326 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.514001 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.535217 -0.020162 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.020162 0.520947 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.540220 -0.025849 -0.024301 47 H 0.000000 -0.000001 -0.000002 -0.025849 0.557142 -0.025743 48 H -0.000001 -0.000005 -0.000002 -0.024301 -0.025743 0.547573 Mulliken charges: 1 1 S 0.301845 2 F -0.306240 3 F -0.304102 4 O -0.593024 5 N -0.275797 6 N -0.283926 7 N -0.500625 8 N -0.515593 9 N -0.491654 10 C 0.184841 11 C 0.265417 12 C -0.099703 13 C 0.267755 14 C -0.158194 15 C -0.353913 16 C 0.073650 17 C -0.387665 18 C 0.264588 19 C 0.260413 20 C 0.074970 21 C -0.154065 22 C -0.117646 23 C 0.052526 24 C -0.114312 25 C -0.142161 26 C -0.038419 27 C -0.185379 28 C 0.365889 29 C -0.185452 30 C -0.180789 31 C 0.321063 32 H 0.156986 33 H 0.172251 34 H 0.351422 35 H 0.151768 36 H 0.195315 37 H 0.146895 38 H 0.169059 39 H 0.170567 40 H 0.161323 41 H 0.181569 42 H 0.166617 43 H 0.167082 44 H 0.164603 45 H 0.170259 46 H 0.149430 47 H 0.137758 48 H 0.142800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.301845 2 F -0.306240 3 F -0.304102 4 O -0.241603 5 N -0.275797 6 N -0.283926 7 N -0.500625 8 N -0.515593 9 N -0.491654 10 C 0.341827 11 C 0.437667 12 C 0.235159 13 C 0.267755 14 C -0.006426 15 C 0.076074 16 C 0.073650 17 C -0.192350 18 C 0.264588 19 C 0.260413 20 C 0.074970 21 C -0.007170 22 C 0.051413 23 C 0.052526 24 C 0.056255 25 C 0.019162 26 C -0.038419 27 C -0.003809 28 C 0.365889 29 C -0.018836 30 C -0.013708 31 C 0.321063 APT charges: 1 1 S -0.143498 2 F -0.582765 3 F -0.606984 4 O -0.828981 5 N -0.322551 6 N -0.285516 7 N -0.585198 8 N -0.698144 9 N -0.495360 10 C 0.278023 11 C 0.366525 12 C 0.274795 13 C 0.592483 14 C -0.010336 15 C -0.006980 16 C 0.455480 17 C -0.094025 18 C 0.193398 19 C 0.365737 20 C 0.256013 21 C -0.166541 22 C 0.034257 23 C -0.061620 24 C 0.056094 25 C -0.176902 26 C -0.031978 27 C -0.143001 28 C 0.632631 29 C -0.090939 30 C -0.042226 31 C 0.456439 32 H 0.063892 33 H 0.094656 34 H 0.493961 35 H 0.025548 36 H 0.119065 37 H 0.056732 38 H 0.060283 39 H 0.062429 40 H 0.085190 41 H 0.137376 42 H 0.079164 43 H 0.077280 44 H 0.025997 45 H 0.013768 46 H 0.031660 47 H -0.008019 48 H -0.007312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.143498 2 F -0.582765 3 F -0.606984 4 O -0.335019 5 N -0.322551 6 N -0.285516 7 N -0.585198 8 N -0.698144 9 N -0.495360 10 C 0.341915 11 C 0.461182 12 C 0.314559 13 C 0.592483 14 C 0.015212 15 C 0.009349 16 C 0.455480 17 C 0.025040 18 C 0.193398 19 C 0.365737 20 C 0.256013 21 C -0.109809 22 C 0.094539 23 C -0.061620 24 C 0.118523 25 C -0.091711 26 C -0.031978 27 C -0.005625 28 C 0.632631 29 C -0.011775 30 C 0.035054 31 C 0.456439 Electronic spatial extent (au): = 99848.5633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7579 Y= 0.3689 Z= -2.6710 Tot= 10.1236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.6289 YY= -195.7696 ZZ= -222.6033 XY= -80.3068 XZ= -74.5966 YZ= -6.9488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7051 YY= 9.5644 ZZ= -17.2694 XY= -80.3068 XZ= -74.5966 YZ= -6.9488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -276.3462 YYY= -5039.6699 ZZZ= -3744.1539 XYY= -845.8442 XXY= -1652.5796 XXZ= -1182.7279 XZZ= -853.4770 YZZ= -1531.0639 YYZ= -1193.4389 XYZ= -463.6260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4057.9774 YYYY= -91997.8410 ZZZZ= -56545.7964 XXXY= -2044.0878 XXXZ= -2618.2691 YYYX= -10065.0424 YYYZ= -26752.7265 ZZZX= -10868.9603 ZZZY= -23405.7900 XXYY= -15859.6849 XXZZ= -10541.0688 YYZZ= -21422.3262 XXYZ= -8292.1431 YYXZ= -4163.1558 ZZXY= -4610.0294 N-N= 3.126535127099D+03 E-N=-1.045367761035D+04 KE= 1.781659983238D+03 Exact polarizability: 343.038 -52.951 222.572 34.687 -81.691 376.807 Approx polarizability: 357.044 -58.176 224.181 14.170 -58.455 342.968 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1634 -0.0019 -0.0017 -0.0005 2.4724 5.5748 Low frequencies --- 14.7505 25.0185 28.8608 Diagonal vibrational polarizability: 66.8863096 78.8005288 70.4914886 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.6583 24.9912 28.8531 Red. masses -- 8.6183 7.3473 5.3831 Frc consts -- 0.0011 0.0027 0.0026 IR Inten -- 0.1961 0.1363 0.3238 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.06 -0.02 0.09 0.04 0.03 0.05 0.00 2 9 -0.02 -0.09 -0.07 -0.03 -0.04 -0.11 -0.05 -0.09 0.01 3 9 0.06 -0.03 0.04 0.09 -0.06 0.08 0.03 0.21 0.01 4 8 0.04 0.07 0.05 -0.05 0.03 0.05 0.01 -0.05 -0.06 5 7 -0.07 0.11 -0.06 -0.06 -0.01 0.07 0.00 -0.07 -0.01 6 7 -0.05 0.19 -0.06 -0.18 0.01 0.20 0.01 -0.09 -0.04 7 7 -0.15 0.19 -0.10 0.05 -0.10 0.17 -0.02 -0.05 -0.01 8 7 0.03 0.00 0.03 -0.05 0.00 -0.02 0.01 -0.07 -0.03 9 7 -0.08 -0.28 -0.03 0.13 0.04 -0.17 -0.04 0.02 0.06 10 6 -0.10 0.23 -0.08 -0.10 -0.05 0.26 0.01 -0.08 -0.03 11 6 -0.13 0.11 -0.08 0.07 -0.08 0.05 -0.02 -0.05 0.00 12 6 -0.03 0.05 -0.02 -0.09 0.03 -0.03 0.00 -0.07 -0.01 13 6 0.02 0.02 0.01 -0.05 0.01 0.00 0.00 -0.06 -0.03 14 6 0.04 -0.01 0.03 -0.05 0.01 -0.01 0.01 -0.07 -0.03 15 6 0.09 -0.04 0.06 -0.04 0.00 0.00 0.04 -0.08 -0.02 16 6 0.04 0.03 0.04 -0.05 0.02 -0.01 0.01 -0.05 -0.03 17 6 0.05 0.11 0.06 0.00 0.09 0.03 0.03 0.08 0.01 18 6 0.04 0.04 0.04 -0.02 0.04 -0.01 0.02 0.01 -0.01 19 6 -0.06 -0.22 -0.02 0.10 0.03 -0.14 -0.03 0.02 0.05 20 6 0.02 -0.01 0.03 0.00 0.03 -0.04 0.01 0.01 0.01 21 6 0.04 0.01 0.03 0.08 0.09 -0.02 0.08 0.20 0.02 22 6 0.02 -0.06 0.02 0.11 0.09 -0.06 0.07 0.20 0.03 23 6 -0.03 -0.14 0.00 0.06 0.03 -0.10 -0.02 0.01 0.03 24 6 -0.05 -0.16 -0.01 -0.02 -0.04 -0.12 -0.09 -0.17 0.02 25 6 -0.03 -0.09 0.01 -0.05 -0.04 -0.08 -0.07 -0.17 0.00 26 6 0.02 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 27 6 0.04 -0.01 0.03 0.02 -0.03 0.04 0.01 0.06 -0.02 28 6 0.04 -0.05 0.01 0.06 -0.06 0.03 0.01 0.13 0.01 29 6 0.02 -0.10 -0.03 0.07 -0.08 -0.03 -0.02 0.12 0.03 30 6 0.00 -0.12 -0.06 0.04 -0.08 -0.07 -0.04 0.04 0.03 31 6 0.00 -0.07 -0.04 0.00 -0.05 -0.06 -0.04 -0.02 0.01 32 1 -0.10 0.30 -0.09 -0.15 -0.05 0.37 0.02 -0.09 -0.05 33 1 -0.16 0.06 -0.08 0.18 -0.10 -0.05 -0.03 -0.03 0.02 34 1 0.03 0.06 0.05 -0.08 0.02 0.04 0.03 -0.06 -0.06 35 1 0.03 -0.04 0.00 -0.05 0.00 -0.02 0.00 -0.09 -0.05 36 1 0.06 0.16 0.08 0.02 0.13 0.05 0.05 0.14 0.04 37 1 0.08 0.07 0.05 0.12 0.14 0.01 0.15 0.34 0.02 38 1 0.04 -0.04 0.02 0.17 0.14 -0.05 0.12 0.34 0.05 39 1 -0.09 -0.23 -0.02 -0.06 -0.08 -0.15 -0.15 -0.31 0.02 40 1 -0.04 -0.11 0.01 -0.11 -0.08 -0.09 -0.13 -0.31 -0.01 41 1 0.06 0.04 0.06 0.01 -0.01 0.08 0.03 0.07 -0.04 42 1 0.02 -0.13 -0.04 0.10 -0.11 -0.03 -0.01 0.18 0.05 43 1 -0.01 -0.16 -0.09 0.05 -0.10 -0.12 -0.05 0.04 0.05 44 1 -0.07 0.00 -0.04 -0.05 0.05 -0.11 -0.01 -0.08 0.01 45 1 -0.01 0.07 -0.01 -0.19 0.06 -0.03 0.02 -0.09 -0.01 46 1 0.10 -0.01 0.09 -0.03 0.01 0.01 0.04 -0.08 0.00 47 1 0.10 -0.06 0.08 -0.03 -0.01 0.00 0.04 -0.08 -0.04 48 1 0.09 -0.07 0.05 -0.04 -0.01 0.00 0.06 -0.09 -0.02 4 5 6 A A A Frequencies -- 32.6235 36.9365 49.1497 Red. masses -- 8.1787 6.4786 6.4228 Frc consts -- 0.0051 0.0052 0.0091 IR Inten -- 1.4049 1.0764 0.2831 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 0.07 0.03 0.04 0.02 0.05 0.22 0.02 2 9 -0.02 -0.07 -0.06 -0.12 -0.14 -0.08 0.04 -0.01 0.05 3 9 0.20 0.12 0.20 0.04 0.19 0.01 -0.03 -0.01 -0.05 4 8 -0.08 -0.09 0.04 0.00 0.04 -0.03 0.02 -0.08 -0.04 5 7 0.00 -0.02 -0.07 0.00 -0.01 -0.03 -0.02 -0.07 0.04 6 7 0.07 -0.04 -0.17 -0.07 -0.01 0.06 0.03 -0.11 -0.03 7 7 -0.05 -0.01 -0.18 0.13 -0.16 -0.04 -0.12 0.08 0.12 8 7 -0.08 0.00 0.03 0.04 0.04 0.02 -0.03 -0.12 -0.05 9 7 0.12 0.07 -0.12 -0.08 -0.13 0.04 0.05 0.08 -0.03 10 6 0.04 -0.04 -0.23 0.01 -0.10 0.05 -0.04 -0.02 0.02 11 6 -0.08 0.00 -0.08 0.12 -0.11 -0.09 -0.11 0.05 0.13 12 6 0.00 -0.02 0.01 -0.03 0.03 -0.06 0.01 -0.12 0.02 13 6 -0.05 -0.04 0.03 -0.02 0.01 -0.03 0.02 -0.08 -0.02 14 6 -0.09 0.02 0.05 0.01 -0.01 0.00 0.03 -0.10 -0.05 15 6 -0.16 0.03 0.04 0.02 -0.04 0.04 0.08 -0.12 -0.02 16 6 -0.08 0.02 0.05 0.03 0.02 0.02 0.00 -0.04 -0.04 17 6 -0.06 -0.02 0.05 0.04 0.06 0.03 0.02 0.21 0.03 18 6 -0.07 -0.02 0.03 0.04 0.06 0.03 -0.02 0.02 -0.01 19 6 0.08 0.04 -0.09 -0.04 -0.08 0.04 0.02 0.05 -0.03 20 6 -0.04 -0.02 0.01 0.04 0.05 0.03 -0.03 -0.01 -0.01 21 6 -0.03 -0.08 0.01 -0.05 -0.10 0.02 -0.08 -0.13 -0.02 22 6 0.01 -0.06 -0.02 -0.07 -0.14 0.02 -0.07 -0.12 -0.03 23 6 0.03 0.01 -0.05 -0.01 -0.02 0.04 -0.01 0.01 -0.02 24 6 0.01 0.07 -0.06 0.08 0.15 0.06 0.04 0.12 -0.01 25 6 -0.03 0.05 -0.03 0.10 0.18 0.05 0.02 0.10 -0.01 26 6 0.00 -0.04 0.04 -0.04 0.00 -0.04 0.02 -0.04 -0.01 27 6 0.06 0.01 0.10 0.00 0.08 -0.02 0.01 -0.04 -0.03 28 6 0.14 0.06 0.13 -0.01 0.10 -0.01 -0.01 -0.01 -0.02 29 6 0.17 0.06 0.09 -0.05 0.03 -0.03 0.00 0.02 0.01 30 6 0.10 0.01 0.02 -0.09 -0.05 -0.05 0.01 0.02 0.04 31 6 0.02 -0.04 0.00 -0.08 -0.07 -0.06 0.02 -0.01 0.03 32 1 0.09 -0.06 -0.32 -0.02 -0.11 0.11 -0.02 -0.02 -0.02 33 1 -0.14 0.02 -0.01 0.20 -0.14 -0.16 -0.17 0.10 0.20 34 1 -0.11 -0.07 0.05 0.02 0.06 -0.02 0.02 -0.11 -0.06 35 1 -0.06 0.06 0.07 -0.01 -0.04 0.00 0.03 -0.11 -0.10 36 1 -0.05 -0.02 0.05 0.04 0.08 0.03 0.03 0.35 0.07 37 1 -0.04 -0.14 0.03 -0.10 -0.20 0.01 -0.13 -0.24 -0.02 38 1 0.02 -0.11 -0.02 -0.14 -0.26 0.01 -0.11 -0.21 -0.04 39 1 0.03 0.12 -0.08 0.13 0.24 0.07 0.08 0.22 -0.01 40 1 -0.04 0.09 -0.03 0.17 0.30 0.07 0.06 0.19 0.00 41 1 0.04 0.02 0.14 0.03 0.14 -0.01 0.00 -0.06 -0.06 42 1 0.23 0.11 0.12 -0.06 0.05 -0.03 -0.01 0.05 0.02 43 1 0.12 0.01 -0.01 -0.13 -0.11 -0.07 0.02 0.05 0.07 44 1 -0.01 -0.02 0.03 0.00 0.05 -0.11 -0.02 -0.13 0.06 45 1 0.04 0.00 0.02 -0.08 0.07 -0.06 0.03 -0.16 0.01 46 1 -0.18 -0.01 0.02 0.04 -0.02 0.05 0.07 -0.12 0.04 47 1 -0.18 0.07 0.05 0.04 -0.05 0.05 0.07 -0.11 -0.05 48 1 -0.16 0.04 0.04 0.01 -0.06 0.03 0.14 -0.14 -0.03 7 8 9 A A A Frequencies -- 62.9783 67.9285 79.2243 Red. masses -- 7.7521 5.4922 6.0868 Frc consts -- 0.0181 0.0149 0.0225 IR Inten -- 2.8017 0.1833 0.4096 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.11 0.02 0.01 0.03 0.00 0.07 0.04 0.10 2 9 0.00 0.00 0.04 -0.07 -0.10 -0.05 -0.02 0.05 -0.11 3 9 -0.03 0.03 -0.02 0.02 0.06 0.01 0.04 -0.03 0.01 4 8 0.04 0.04 0.03 0.02 0.06 0.01 -0.09 -0.03 -0.07 5 7 0.02 0.04 -0.04 0.06 0.04 0.04 -0.03 -0.01 -0.03 6 7 -0.06 0.21 0.11 0.12 -0.11 -0.07 -0.05 -0.04 -0.02 7 7 0.08 -0.09 -0.17 0.05 0.08 0.11 -0.04 0.05 0.07 8 7 -0.02 -0.11 -0.01 0.00 0.01 0.01 0.03 -0.06 -0.06 9 7 0.11 0.29 0.07 0.05 0.13 0.02 -0.09 0.05 0.25 10 6 -0.02 0.13 0.02 0.11 -0.09 -0.03 -0.05 0.00 0.04 11 6 0.11 -0.14 -0.20 0.02 0.15 0.15 -0.03 0.04 0.03 12 6 0.02 0.03 0.00 0.04 0.07 0.02 -0.04 0.01 -0.06 13 6 0.02 0.02 0.02 0.03 0.07 0.02 -0.06 0.00 -0.05 14 6 0.03 0.01 0.02 0.02 0.08 0.03 -0.09 0.06 0.01 15 6 0.05 0.00 0.02 0.00 0.09 0.01 -0.26 0.11 -0.06 16 6 0.02 0.00 0.01 0.02 0.05 0.02 0.01 0.00 0.01 17 6 -0.02 -0.01 -0.01 -0.02 -0.04 -0.02 0.11 -0.03 0.03 18 6 -0.04 -0.12 -0.02 -0.02 -0.04 -0.01 0.09 -0.07 -0.04 19 6 0.04 0.11 0.04 0.01 0.05 0.01 -0.01 0.00 0.13 20 6 -0.08 -0.18 -0.03 -0.04 -0.08 -0.02 0.09 -0.08 -0.04 21 6 -0.09 -0.18 -0.03 -0.04 -0.06 -0.02 0.05 -0.06 -0.05 22 6 -0.07 -0.12 -0.01 -0.03 -0.04 -0.01 0.01 -0.04 -0.01 23 6 -0.04 -0.07 0.01 -0.02 -0.03 -0.01 0.04 -0.04 0.05 24 6 -0.05 -0.13 0.00 -0.04 -0.07 -0.01 0.09 -0.06 0.05 25 6 -0.07 -0.19 -0.01 -0.05 -0.09 -0.01 0.11 -0.08 0.01 26 6 0.00 0.01 0.01 0.02 0.05 0.01 -0.05 0.00 -0.06 27 6 -0.01 0.01 0.00 0.04 0.10 0.03 -0.04 -0.03 -0.03 28 6 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.02 29 6 -0.03 0.03 0.02 -0.11 -0.16 -0.08 0.08 0.05 -0.03 30 6 -0.02 0.02 0.03 -0.12 -0.19 -0.09 0.06 0.07 -0.06 31 6 -0.01 0.01 0.03 -0.05 -0.07 -0.04 0.00 0.04 -0.07 32 1 -0.06 0.23 0.10 0.15 -0.19 -0.10 -0.06 -0.02 0.07 33 1 0.18 -0.30 -0.34 -0.04 0.29 0.26 -0.02 0.07 0.03 34 1 0.02 -0.01 0.00 0.03 0.07 0.02 -0.09 -0.05 -0.08 35 1 0.03 0.00 0.01 0.02 0.08 0.04 -0.07 0.12 0.12 36 1 -0.04 0.01 -0.01 -0.04 -0.07 -0.04 0.15 -0.02 0.05 37 1 -0.10 -0.20 -0.04 -0.04 -0.06 -0.02 0.04 -0.05 -0.08 38 1 -0.06 -0.09 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 -0.01 39 1 -0.03 -0.10 0.01 -0.04 -0.07 -0.01 0.11 -0.06 0.09 40 1 -0.07 -0.20 -0.01 -0.05 -0.11 -0.02 0.16 -0.09 0.01 41 1 0.00 0.01 -0.02 0.10 0.20 0.07 -0.07 -0.06 -0.02 42 1 -0.04 0.04 0.02 -0.16 -0.25 -0.12 0.12 0.07 -0.02 43 1 -0.02 0.03 0.05 -0.19 -0.31 -0.14 0.10 0.11 -0.07 44 1 0.01 0.02 0.01 0.06 0.10 -0.01 -0.02 0.03 -0.08 45 1 0.06 0.05 0.01 -0.01 0.08 0.01 -0.07 0.02 -0.06 46 1 0.06 0.01 0.02 0.00 0.09 -0.02 -0.26 0.06 -0.20 47 1 0.06 -0.01 0.02 0.00 0.09 0.02 -0.26 0.14 0.01 48 1 0.06 0.00 0.02 -0.02 0.10 0.01 -0.37 0.17 -0.04 10 11 12 A A A Frequencies -- 88.6552 108.4959 142.0272 Red. masses -- 5.6636 5.9639 5.7655 Frc consts -- 0.0262 0.0414 0.0685 IR Inten -- 0.0366 0.1808 3.9093 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.00 -0.01 -0.05 0.02 -0.06 0.00 0.05 2 9 0.00 -0.11 0.02 -0.01 0.00 -0.10 -0.04 -0.07 0.00 3 9 0.01 0.09 -0.05 -0.01 -0.01 -0.09 -0.02 -0.03 0.01 4 8 0.00 -0.17 -0.08 0.01 0.04 -0.06 -0.01 0.00 0.03 5 7 0.15 -0.08 -0.06 0.00 0.01 -0.08 0.06 0.00 -0.05 6 7 0.09 0.10 0.06 -0.04 -0.07 -0.07 0.04 -0.01 -0.03 7 7 0.00 0.18 0.11 0.02 0.06 0.10 0.04 0.06 0.04 8 7 -0.02 0.03 0.03 0.03 0.11 0.12 -0.05 0.08 0.01 9 7 0.01 -0.02 -0.06 0.17 0.07 -0.08 -0.24 0.07 0.22 10 6 0.01 0.24 0.15 -0.02 -0.04 0.04 0.03 0.03 0.02 11 6 0.09 -0.02 -0.02 0.03 0.09 0.02 0.05 0.04 0.00 12 6 0.15 -0.09 -0.02 -0.03 0.05 -0.13 0.03 0.03 -0.03 13 6 0.05 -0.08 -0.03 -0.01 0.00 -0.07 -0.01 -0.01 0.01 14 6 -0.02 0.03 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.19 0.04 0.00 0.05 -0.11 0.15 0.13 -0.14 0.18 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 -0.06 0.08 0.04 17 6 -0.04 -0.02 0.01 -0.04 -0.03 0.04 -0.02 -0.05 0.01 18 6 -0.03 0.01 0.02 -0.01 0.04 0.09 -0.02 0.00 -0.02 19 6 0.00 0.00 -0.02 0.04 -0.02 0.01 -0.01 0.02 -0.06 20 6 -0.02 0.02 0.02 -0.04 -0.01 0.10 0.02 -0.01 -0.09 21 6 -0.01 0.02 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.09 22 6 0.00 0.02 0.01 -0.03 -0.08 0.08 0.08 -0.01 -0.13 23 6 -0.01 0.02 0.00 -0.04 -0.08 0.06 0.07 0.00 -0.16 24 6 -0.02 0.02 0.00 -0.08 -0.09 0.05 0.05 0.01 -0.17 25 6 -0.03 0.03 0.01 -0.07 -0.05 0.07 0.02 0.01 -0.13 26 6 0.02 -0.07 -0.03 -0.03 -0.04 -0.09 -0.02 -0.04 0.01 27 6 0.02 -0.02 -0.05 -0.04 -0.06 -0.11 -0.03 -0.04 0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.01 -0.01 0.02 29 6 -0.04 0.00 -0.01 0.08 0.15 -0.03 0.02 0.05 0.05 30 6 -0.04 -0.05 0.01 0.08 0.14 -0.03 0.01 0.04 0.04 31 6 0.00 -0.08 0.00 0.01 0.03 -0.08 -0.02 -0.03 0.02 32 1 -0.06 0.40 0.26 -0.03 -0.09 0.08 0.02 0.03 0.05 33 1 0.12 -0.13 -0.10 0.05 0.17 0.04 0.06 0.05 0.00 34 1 0.00 -0.15 -0.07 0.07 0.12 -0.01 -0.02 0.02 0.04 35 1 0.02 0.11 0.07 -0.01 -0.07 -0.01 -0.02 -0.07 -0.11 36 1 -0.04 -0.04 0.00 -0.07 -0.10 0.00 -0.01 -0.12 0.00 37 1 -0.01 0.02 0.03 -0.02 -0.04 0.12 0.07 -0.02 -0.07 38 1 0.00 0.02 0.01 -0.02 -0.09 0.08 0.12 -0.02 -0.12 39 1 -0.03 0.02 -0.01 -0.09 -0.10 0.03 0.04 0.02 -0.19 40 1 -0.04 0.03 0.00 -0.09 -0.04 0.07 -0.02 0.02 -0.14 41 1 0.04 -0.01 -0.07 -0.07 -0.12 -0.13 -0.04 -0.06 0.00 42 1 -0.06 0.02 0.00 0.14 0.23 0.01 0.05 0.10 0.07 43 1 -0.06 -0.07 0.03 0.13 0.22 0.00 0.03 0.07 0.06 44 1 0.14 -0.08 0.04 0.01 0.06 -0.21 0.05 0.05 -0.05 45 1 0.21 -0.10 -0.02 -0.11 0.10 -0.12 0.01 0.07 -0.02 46 1 -0.26 -0.06 -0.04 0.05 -0.08 0.23 0.10 -0.12 0.41 47 1 -0.26 0.14 0.03 0.05 -0.10 0.19 0.10 -0.11 0.13 48 1 -0.20 0.05 0.01 0.07 -0.21 0.12 0.30 -0.29 0.14 13 14 15 A A A Frequencies -- 153.9662 161.8375 176.3793 Red. masses -- 8.4904 7.9090 7.3828 Frc consts -- 0.1186 0.1220 0.1353 IR Inten -- 6.7278 1.4935 1.8085 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 0.01 -0.02 0.07 0.08 0.01 -0.04 -0.02 2 9 0.18 0.31 0.08 0.07 0.23 -0.02 -0.18 0.12 -0.14 3 9 0.12 0.19 0.05 0.07 0.11 0.04 0.01 -0.12 0.23 4 8 -0.02 -0.06 -0.08 -0.02 0.02 -0.03 -0.07 -0.02 -0.11 5 7 -0.04 -0.06 0.02 0.04 -0.01 -0.07 0.14 -0.10 -0.04 6 7 -0.04 -0.01 0.03 0.01 -0.01 -0.04 0.15 0.01 0.00 7 7 -0.07 -0.05 -0.02 0.03 0.04 0.04 0.02 0.08 0.03 8 7 0.03 0.17 0.05 -0.08 -0.18 -0.02 0.01 -0.02 -0.05 9 7 0.00 0.15 0.11 -0.02 -0.22 -0.08 0.07 0.05 -0.04 10 6 -0.06 -0.01 0.00 0.01 0.02 0.03 0.07 0.12 0.03 11 6 -0.07 -0.08 -0.01 0.05 0.03 -0.02 0.07 -0.05 -0.02 12 6 -0.01 -0.09 0.02 0.01 0.03 -0.05 0.09 -0.04 0.06 13 6 -0.01 -0.04 -0.04 -0.03 0.01 -0.03 -0.08 0.01 0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.06 -0.04 15 6 -0.02 -0.10 0.09 0.09 -0.11 0.13 0.17 -0.06 -0.05 16 6 -0.01 0.06 0.02 -0.04 -0.01 0.04 -0.02 -0.07 -0.05 17 6 0.03 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.08 0.01 18 6 0.05 0.15 0.04 -0.09 -0.24 -0.03 0.05 0.06 -0.02 19 6 0.00 -0.05 -0.02 0.04 0.07 0.04 -0.03 -0.03 0.02 20 6 0.04 0.08 0.01 -0.06 -0.15 -0.01 0.04 0.05 0.00 21 6 0.03 -0.01 0.01 -0.02 -0.03 0.00 0.00 0.03 -0.01 22 6 0.00 -0.12 -0.03 0.05 0.15 0.05 -0.05 -0.04 0.01 23 6 -0.02 -0.14 -0.06 0.08 0.20 0.08 -0.06 -0.06 0.03 24 6 -0.03 -0.10 -0.06 0.07 0.13 0.08 -0.02 -0.04 0.04 25 6 0.00 0.01 -0.02 0.00 -0.05 0.03 0.03 0.01 0.02 26 6 0.00 0.00 -0.03 -0.05 0.00 -0.05 -0.16 0.08 0.02 27 6 0.01 0.01 -0.03 -0.04 -0.01 -0.04 -0.14 0.05 0.09 28 6 0.01 0.00 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.12 -0.04 -0.08 -0.09 0.01 -0.01 0.01 30 6 -0.07 -0.15 -0.10 -0.03 -0.05 -0.10 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.02 -0.01 0.05 -0.05 -0.13 0.08 -0.04 32 1 -0.06 0.03 0.00 -0.01 0.03 0.06 0.05 0.22 0.06 33 1 -0.07 -0.12 -0.02 0.07 0.04 -0.04 0.06 -0.11 -0.03 34 1 0.02 -0.01 -0.04 -0.02 -0.02 -0.06 -0.04 -0.05 -0.11 35 1 -0.01 -0.02 -0.06 -0.03 -0.08 -0.04 -0.07 -0.13 -0.08 36 1 0.04 0.01 0.03 -0.08 -0.17 -0.01 0.08 0.13 0.03 37 1 0.06 0.02 0.03 -0.06 -0.07 -0.02 0.00 0.05 -0.02 38 1 0.00 -0.16 -0.03 0.05 0.22 0.05 -0.09 -0.05 0.00 39 1 -0.06 -0.13 -0.08 0.10 0.18 0.10 -0.02 -0.07 0.06 40 1 0.00 0.05 -0.02 0.00 -0.12 0.03 0.06 0.02 0.02 41 1 0.04 0.06 -0.01 -0.04 0.01 -0.02 -0.18 0.04 0.15 42 1 -0.14 -0.28 -0.16 -0.04 -0.11 -0.10 0.07 -0.04 0.01 43 1 -0.09 -0.19 -0.12 -0.03 -0.05 -0.11 0.01 0.04 -0.13 44 1 -0.04 -0.10 0.08 0.03 0.05 -0.05 0.10 0.02 0.18 45 1 0.03 -0.14 0.01 0.01 0.04 -0.05 0.19 -0.07 0.06 46 1 -0.09 -0.15 0.23 0.07 -0.09 0.29 0.23 0.04 0.01 47 1 -0.09 -0.01 0.05 0.08 -0.10 0.09 0.23 -0.16 -0.12 48 1 0.10 -0.18 0.06 0.21 -0.21 0.10 0.21 -0.06 -0.05 16 17 18 A A A Frequencies -- 190.7394 205.3976 222.8652 Red. masses -- 4.5408 3.5564 1.3434 Frc consts -- 0.0973 0.0884 0.0393 IR Inten -- 1.3747 5.0704 0.3298 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.02 -0.04 -0.02 -0.03 0.02 0.02 0.01 2 9 0.06 0.03 0.15 -0.01 0.03 -0.06 0.00 0.00 0.00 3 9 0.03 0.08 0.08 0.00 0.01 -0.03 0.01 0.01 0.01 4 8 -0.03 0.03 0.10 0.01 0.01 -0.02 0.01 0.00 -0.02 5 7 0.03 0.02 -0.17 0.01 -0.01 0.01 0.00 -0.02 0.03 6 7 -0.05 -0.04 -0.11 0.02 0.01 0.01 0.01 0.00 0.02 7 7 0.08 0.08 0.08 0.00 0.00 -0.01 -0.02 -0.01 -0.01 8 7 0.00 -0.05 -0.03 -0.04 -0.07 0.08 0.03 0.05 0.01 9 7 0.01 0.03 0.00 -0.07 -0.02 0.14 -0.01 0.00 -0.03 10 6 -0.01 -0.01 0.04 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.10 0.10 -0.07 0.00 -0.01 0.00 -0.02 -0.03 0.01 12 6 -0.04 0.11 -0.15 0.01 -0.01 0.02 0.01 -0.03 0.02 13 6 -0.04 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.02 -0.04 -0.02 0.02 -0.03 0.01 0.00 0.01 0.02 15 6 0.02 0.02 -0.11 0.04 0.06 -0.11 0.01 -0.01 0.05 16 6 -0.01 -0.08 -0.04 0.00 -0.08 0.01 0.02 0.05 0.02 17 6 0.03 0.07 0.01 -0.08 0.08 0.05 0.01 -0.05 -0.02 18 6 0.02 0.03 0.00 -0.08 0.01 0.10 0.01 -0.01 -0.02 19 6 -0.01 -0.01 0.00 0.10 -0.02 -0.04 -0.03 0.02 -0.01 20 6 0.01 0.03 0.00 -0.07 -0.01 0.10 0.00 -0.01 -0.02 21 6 0.00 0.01 0.00 0.03 -0.05 0.12 -0.02 0.01 -0.03 22 6 -0.01 -0.02 -0.01 0.13 -0.04 0.03 -0.03 0.02 -0.01 23 6 -0.02 -0.03 -0.01 0.12 0.00 -0.05 -0.02 0.02 0.00 24 6 -0.01 -0.02 0.00 0.00 0.02 -0.07 0.00 0.01 0.00 25 6 0.01 0.02 0.00 -0.09 0.02 0.02 0.01 -0.01 -0.02 26 6 -0.03 -0.10 0.00 0.00 0.02 -0.02 -0.01 -0.02 -0.01 27 6 -0.05 -0.13 0.00 0.00 0.03 -0.02 -0.02 -0.03 -0.01 28 6 -0.03 -0.05 0.04 0.00 0.02 -0.03 0.00 -0.01 0.00 29 6 -0.04 -0.04 0.06 0.01 0.01 -0.04 0.00 0.00 0.00 30 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 -0.05 0.06 0.00 0.02 -0.04 -0.01 -0.01 0.00 32 1 -0.05 -0.06 0.13 0.01 0.03 -0.01 0.00 0.02 -0.02 33 1 0.17 0.17 -0.09 -0.01 -0.03 0.01 -0.04 -0.04 0.02 34 1 -0.08 0.04 0.10 0.04 0.03 -0.01 0.02 0.01 -0.01 35 1 -0.04 -0.05 0.01 0.00 -0.03 0.05 0.00 0.01 0.01 36 1 0.04 0.13 0.03 -0.11 0.16 0.06 0.00 -0.09 -0.04 37 1 0.01 0.02 0.00 0.05 -0.11 0.21 -0.02 0.01 -0.05 38 1 -0.02 -0.03 -0.01 0.21 -0.08 0.04 -0.04 0.03 -0.02 39 1 -0.01 -0.02 0.00 -0.03 0.05 -0.17 0.01 0.00 0.02 40 1 0.01 0.03 0.00 -0.17 0.04 0.01 0.01 -0.01 -0.02 41 1 -0.06 -0.15 0.00 0.00 0.03 -0.02 -0.02 -0.03 -0.01 42 1 -0.02 0.00 0.08 0.01 0.00 -0.05 0.01 0.02 0.01 43 1 -0.02 -0.01 0.09 0.01 0.01 -0.05 0.01 0.01 0.00 44 1 0.03 0.13 -0.28 0.01 -0.01 0.04 0.00 -0.02 0.05 45 1 -0.12 0.25 -0.11 0.03 -0.04 0.01 0.02 -0.05 0.01 46 1 0.19 0.20 -0.35 0.25 0.26 -0.42 0.30 0.30 -0.30 47 1 0.19 -0.18 0.05 0.24 -0.18 0.07 0.29 -0.32 0.44 48 1 -0.28 0.09 -0.09 -0.33 0.18 -0.08 -0.54 -0.03 0.04 19 20 21 A A A Frequencies -- 229.7217 258.3937 277.8232 Red. masses -- 6.3615 5.8739 7.5095 Frc consts -- 0.1978 0.2311 0.3415 IR Inten -- 1.7434 0.1467 1.0148 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.06 0.19 0.00 0.04 -0.04 -0.11 0.11 -0.11 2 9 0.06 -0.04 -0.04 0.02 -0.01 0.07 0.01 -0.06 0.04 3 9 -0.03 0.03 -0.18 -0.07 -0.14 -0.02 0.02 0.06 0.01 4 8 -0.08 -0.02 0.07 -0.09 -0.11 -0.04 -0.12 -0.07 0.03 5 7 0.03 0.00 0.02 -0.01 -0.07 -0.18 0.00 -0.02 0.06 6 7 0.04 0.02 0.01 -0.09 -0.07 -0.10 0.03 0.01 0.04 7 7 0.02 0.01 -0.01 -0.01 0.02 0.05 -0.03 -0.01 -0.02 8 7 -0.14 -0.07 -0.08 0.01 0.09 0.01 -0.07 0.21 -0.04 9 7 0.07 0.05 -0.04 0.03 -0.05 0.03 0.16 -0.11 0.12 10 6 0.03 0.02 -0.01 -0.09 -0.02 0.04 0.01 0.01 -0.01 11 6 0.02 0.00 0.01 0.03 -0.02 -0.10 -0.03 -0.03 0.03 12 6 0.00 0.02 0.03 -0.03 -0.02 -0.07 0.00 0.00 0.02 13 6 -0.04 0.02 0.02 -0.03 -0.02 -0.03 -0.04 0.03 -0.01 14 6 -0.09 -0.01 -0.03 -0.03 0.00 -0.04 -0.06 0.09 -0.08 15 6 0.16 0.02 -0.07 0.00 -0.06 0.03 0.14 0.08 -0.07 16 6 -0.18 -0.05 -0.01 0.01 0.07 -0.01 -0.09 0.16 -0.06 17 6 0.05 0.01 0.12 -0.03 -0.02 -0.05 -0.09 -0.02 -0.14 18 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 -0.04 0.06 -0.06 19 6 -0.06 -0.05 0.04 0.05 0.00 0.04 0.14 -0.06 0.16 20 6 0.07 0.05 -0.05 -0.01 -0.03 0.00 0.02 -0.02 -0.04 21 6 0.02 0.06 -0.05 0.01 -0.04 0.01 0.08 -0.06 -0.02 22 6 -0.07 -0.01 -0.01 0.03 0.00 0.02 0.08 -0.03 0.03 23 6 -0.08 -0.07 0.04 0.05 0.01 0.03 0.12 -0.05 0.13 24 6 0.00 -0.03 0.05 0.02 -0.01 0.03 0.07 -0.06 0.11 25 6 0.08 0.03 0.00 0.00 -0.04 0.02 0.07 -0.06 0.07 26 6 0.08 0.03 -0.01 0.08 0.13 0.06 -0.02 -0.05 -0.02 27 6 0.11 0.09 -0.02 0.18 0.31 0.15 -0.07 -0.16 -0.05 28 6 0.05 0.04 -0.06 0.06 0.10 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.01 -0.06 -0.03 -0.04 0.02 0.01 0.01 0.03 30 6 0.03 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.01 31 6 0.08 0.01 -0.03 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.14 0.00 0.15 0.02 0.03 -0.04 33 1 0.01 -0.01 0.01 0.10 -0.01 -0.15 -0.06 -0.05 0.05 34 1 -0.19 -0.09 0.03 -0.08 -0.05 -0.01 -0.20 -0.06 0.02 35 1 -0.10 -0.05 -0.10 -0.05 -0.03 -0.05 -0.06 0.05 -0.17 36 1 0.15 0.04 0.18 -0.05 -0.06 -0.07 -0.13 -0.10 -0.18 37 1 0.03 0.11 -0.09 0.00 -0.06 0.02 0.08 -0.08 0.01 38 1 -0.13 -0.01 -0.02 0.03 0.01 0.02 0.01 0.02 0.02 39 1 0.02 -0.06 0.10 0.01 0.00 0.01 0.06 -0.06 0.09 40 1 0.15 0.04 0.01 0.00 -0.06 0.02 0.15 -0.11 0.08 41 1 0.13 0.11 -0.03 0.23 0.40 0.20 -0.10 -0.21 -0.07 42 1 -0.03 -0.04 -0.08 -0.13 -0.22 -0.06 0.05 0.09 0.06 43 1 0.00 -0.03 -0.02 -0.05 -0.08 -0.01 0.01 0.03 0.03 44 1 0.02 0.05 0.05 -0.03 -0.03 -0.09 0.01 0.03 0.05 45 1 0.01 0.01 0.02 0.01 0.06 -0.04 -0.02 -0.04 0.00 46 1 0.35 0.27 -0.15 0.11 0.08 -0.05 0.17 0.17 0.05 47 1 0.35 -0.25 -0.03 0.11 -0.17 0.19 0.17 0.01 -0.20 48 1 0.00 0.06 -0.05 -0.19 -0.11 0.01 0.27 0.09 -0.06 22 23 24 A A A Frequencies -- 290.5169 297.7441 303.9746 Red. masses -- 5.3117 4.8260 7.1064 Frc consts -- 0.2641 0.2521 0.3869 IR Inten -- 0.4046 0.6071 6.3968 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.10 -0.03 -0.08 -0.07 0.00 0.00 -0.07 2 9 0.01 -0.02 0.01 0.01 0.00 -0.01 0.00 0.05 -0.08 3 9 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.04 0.05 -0.10 4 8 0.00 -0.01 -0.02 -0.06 -0.04 0.02 0.04 0.27 0.31 5 7 0.01 -0.08 -0.04 -0.01 0.13 0.09 0.12 -0.27 -0.05 6 7 -0.01 -0.05 -0.03 0.03 0.10 0.05 0.14 -0.13 -0.03 7 7 -0.05 0.00 0.02 0.08 0.00 -0.03 -0.13 0.04 0.02 8 7 0.06 0.18 0.07 -0.01 -0.01 -0.05 0.00 0.00 -0.02 9 7 -0.10 -0.09 -0.07 0.00 -0.09 0.00 0.02 -0.02 0.01 10 6 -0.04 0.00 0.01 0.08 0.00 -0.03 -0.02 0.08 0.02 11 6 -0.02 -0.06 -0.03 0.03 0.10 0.05 -0.04 -0.21 -0.02 12 6 0.00 -0.03 -0.01 0.00 0.05 0.03 -0.05 0.03 0.02 13 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 0.04 0.06 14 6 0.00 0.02 0.01 -0.05 -0.04 -0.03 -0.01 -0.01 0.00 15 6 0.13 0.14 -0.13 -0.12 -0.16 0.11 -0.12 -0.06 0.06 16 6 0.01 0.04 0.03 -0.03 -0.05 -0.05 0.00 -0.01 -0.02 17 6 0.09 0.08 0.10 0.07 0.25 0.04 0.01 0.07 -0.02 18 6 0.07 0.10 0.04 0.04 0.10 -0.01 0.01 0.03 -0.02 19 6 0.02 0.19 -0.01 0.06 0.10 0.05 0.02 0.01 0.03 20 6 -0.02 -0.10 -0.02 0.00 -0.05 -0.04 0.01 -0.01 -0.02 21 6 -0.10 -0.15 -0.04 -0.04 -0.11 -0.05 0.00 -0.02 -0.02 22 6 -0.05 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 23 6 0.03 0.19 0.00 0.06 0.10 0.04 0.02 0.01 0.02 24 6 -0.01 0.01 -0.01 0.01 -0.02 0.03 0.01 -0.01 0.02 25 6 -0.07 -0.16 -0.05 -0.02 -0.12 -0.01 0.01 -0.03 0.00 26 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 27 6 -0.01 -0.03 -0.01 0.02 0.02 0.01 0.03 0.01 0.01 28 6 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 31 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.02 32 1 -0.06 0.04 0.04 0.11 -0.06 -0.08 -0.04 0.26 0.05 33 1 -0.02 -0.09 -0.04 0.02 0.14 0.08 -0.10 -0.33 -0.03 34 1 0.04 0.06 0.02 -0.11 -0.07 0.00 -0.09 0.19 0.26 35 1 0.00 0.02 0.01 -0.06 -0.06 -0.04 -0.01 0.01 0.01 36 1 0.11 0.02 0.09 0.10 0.37 0.08 0.00 0.10 -0.02 37 1 -0.15 -0.22 -0.08 -0.08 -0.18 -0.06 -0.01 -0.03 -0.03 38 1 -0.05 0.03 -0.01 -0.04 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 0.00 0.02 0.02 -0.03 0.04 0.01 -0.02 0.02 40 1 -0.11 -0.24 -0.06 -0.01 -0.19 -0.01 0.03 -0.04 0.00 41 1 -0.02 -0.05 -0.02 0.02 0.02 0.01 0.04 0.03 0.03 42 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.01 43 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 44 1 0.01 -0.01 -0.01 -0.01 0.03 0.03 0.11 0.22 -0.04 45 1 -0.01 -0.02 -0.01 0.00 0.03 0.03 -0.16 0.08 0.02 46 1 0.09 0.10 -0.06 -0.07 -0.10 0.08 -0.16 -0.11 0.07 47 1 0.09 0.13 -0.42 -0.07 -0.16 0.35 -0.15 0.02 0.16 48 1 0.36 0.30 -0.08 -0.30 -0.33 0.05 -0.16 -0.14 0.04 25 26 27 A A A Frequencies -- 321.7728 345.9221 387.3271 Red. masses -- 7.1609 8.8742 4.4202 Frc consts -- 0.4368 0.6257 0.3907 IR Inten -- 3.8513 5.1830 4.3484 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 0.06 0.07 -0.02 0.00 0.01 0.06 0.08 2 9 0.02 -0.06 0.11 0.19 -0.22 0.28 0.01 0.06 0.01 3 9 0.05 -0.09 0.13 0.08 -0.08 0.07 -0.03 -0.05 0.01 4 8 0.32 0.26 -0.19 -0.22 0.17 -0.17 0.01 0.01 0.06 5 7 -0.01 -0.02 -0.04 0.06 -0.07 0.07 0.02 0.03 0.09 6 7 -0.02 -0.03 -0.03 0.11 0.00 0.06 0.08 0.06 0.07 7 7 -0.01 0.00 0.02 -0.04 0.01 -0.03 0.03 0.00 -0.04 8 7 -0.11 0.03 -0.05 0.04 -0.07 -0.02 0.02 0.14 0.03 9 7 0.06 -0.04 0.03 -0.03 0.02 0.00 -0.01 -0.01 0.00 10 6 -0.02 -0.01 0.01 0.04 0.06 -0.01 0.07 0.03 -0.03 11 6 0.00 -0.01 -0.02 -0.03 -0.08 0.05 0.00 0.02 0.07 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.04 -0.08 13 6 0.10 0.00 -0.06 -0.21 0.16 -0.11 -0.01 -0.06 -0.04 14 6 0.06 -0.03 -0.03 -0.13 0.03 -0.02 -0.01 -0.17 -0.12 15 6 -0.10 -0.03 -0.03 0.01 -0.02 0.04 -0.07 -0.17 -0.20 16 6 -0.12 0.01 -0.02 0.04 -0.03 -0.01 -0.02 -0.02 -0.03 17 6 -0.02 0.07 0.04 0.03 -0.02 0.00 -0.01 -0.16 -0.03 18 6 -0.04 0.03 -0.02 0.02 -0.03 0.00 0.02 0.03 0.00 19 6 0.03 -0.01 0.07 0.01 0.00 -0.05 0.02 0.03 -0.01 20 6 0.02 -0.01 -0.06 -0.04 0.01 0.07 0.00 0.02 0.03 21 6 0.02 -0.02 -0.06 -0.02 0.00 0.08 -0.01 -0.01 0.03 22 6 0.00 0.00 -0.02 0.01 -0.01 0.03 0.00 -0.02 0.01 23 6 0.03 -0.01 0.05 0.00 0.00 -0.03 0.01 0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 -0.02 0.00 -0.01 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 -0.03 -0.01 0.01 26 6 0.00 0.02 -0.03 -0.02 0.06 -0.12 -0.02 -0.05 -0.02 27 6 -0.01 0.04 -0.02 0.00 0.03 -0.05 0.02 0.06 0.02 28 6 -0.01 0.02 -0.01 0.02 0.01 -0.05 0.02 0.07 0.03 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 0.01 0.05 0.02 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.09 -0.04 -0.04 -0.01 31 6 -0.02 0.00 0.01 0.01 0.02 -0.09 -0.04 -0.06 -0.02 32 1 -0.03 -0.01 0.03 0.06 0.14 -0.05 0.10 0.04 -0.09 33 1 0.02 -0.01 -0.03 -0.09 -0.15 0.07 -0.04 0.01 0.10 34 1 0.50 0.23 -0.19 -0.10 0.20 -0.14 -0.03 0.05 0.07 35 1 0.15 0.06 -0.10 -0.25 -0.12 0.05 -0.01 -0.18 -0.15 36 1 0.03 0.09 0.08 0.03 0.00 0.01 -0.02 -0.31 -0.07 37 1 0.02 -0.02 -0.06 -0.01 -0.01 0.11 -0.01 -0.02 0.04 38 1 -0.05 0.02 -0.02 0.07 -0.03 0.04 0.00 -0.05 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.03 -0.01 -0.02 40 1 0.09 -0.06 0.00 -0.11 0.06 0.02 -0.06 -0.03 0.01 41 1 0.01 0.06 -0.03 -0.01 0.03 -0.04 0.04 0.08 0.03 42 1 -0.03 0.03 -0.01 0.03 0.02 -0.07 0.02 0.08 0.03 43 1 -0.02 0.01 0.00 0.00 0.06 -0.13 -0.05 -0.05 -0.01 44 1 -0.02 -0.09 0.04 0.06 0.29 0.08 0.08 0.10 -0.29 45 1 0.10 -0.11 -0.04 -0.14 0.00 -0.04 -0.28 0.14 -0.08 46 1 -0.10 -0.08 -0.17 0.00 0.02 0.19 -0.10 -0.25 -0.29 47 1 -0.10 0.00 0.11 0.00 -0.03 -0.02 -0.11 -0.12 -0.21 48 1 -0.26 -0.04 -0.04 0.13 -0.09 0.02 -0.11 -0.09 -0.18 28 29 30 A A A Frequencies -- 397.7154 409.2315 414.1460 Red. masses -- 5.4962 3.3200 2.9589 Frc consts -- 0.5122 0.3276 0.2990 IR Inten -- 2.8339 7.5097 0.0332 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.04 -0.02 -0.01 -0.01 0.00 0.00 -0.01 2 9 0.06 0.12 0.04 0.01 -0.03 -0.01 0.01 0.00 0.00 3 9 -0.06 -0.11 -0.03 0.03 -0.04 0.14 0.00 -0.01 0.01 4 8 0.01 -0.05 -0.04 0.03 -0.12 0.07 0.00 0.00 0.02 5 7 0.00 -0.02 0.03 0.01 -0.03 0.06 0.00 0.00 0.00 6 7 0.01 -0.01 0.02 0.04 0.00 0.05 0.00 0.00 0.00 7 7 -0.03 -0.01 -0.01 -0.04 -0.01 -0.03 0.00 0.00 0.00 8 7 -0.01 -0.06 0.00 -0.02 -0.02 0.03 0.00 0.00 0.00 9 7 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.01 0.02 -0.02 0.00 0.00 0.00 11 6 -0.03 -0.03 0.02 -0.04 -0.04 0.04 0.00 0.00 0.00 12 6 0.00 0.03 -0.07 -0.02 0.06 -0.14 0.00 -0.01 0.01 13 6 0.03 -0.01 0.00 0.08 -0.05 0.00 0.00 0.00 0.00 14 6 0.02 0.08 0.07 0.05 0.02 0.03 0.00 0.00 0.00 15 6 0.06 0.11 0.08 0.02 0.04 0.03 0.00 0.00 0.01 16 6 0.01 0.01 0.03 0.01 0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.09 0.02 -0.01 0.05 0.03 0.00 0.01 0.00 18 6 -0.02 -0.02 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 19 6 -0.02 -0.02 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 20 6 0.01 -0.02 -0.02 0.01 -0.03 -0.02 0.00 0.00 0.00 21 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.09 0.19 0.02 22 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.09 -0.19 -0.02 23 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 24 6 0.02 0.00 0.01 0.02 0.00 0.00 0.09 0.18 0.02 25 6 0.03 0.00 -0.01 0.03 0.00 -0.02 -0.09 -0.19 -0.02 26 6 -0.05 -0.10 -0.04 0.03 -0.01 -0.01 0.00 0.00 0.00 27 6 0.02 0.04 0.01 -0.03 0.08 -0.07 -0.01 0.00 -0.01 28 6 0.08 0.16 0.07 -0.09 0.03 -0.09 -0.01 0.01 -0.01 29 6 0.12 0.23 0.10 -0.10 0.00 -0.13 0.00 0.01 -0.01 30 6 -0.12 -0.22 -0.08 0.01 0.10 0.02 -0.01 0.00 -0.01 31 6 -0.12 -0.22 -0.08 0.05 0.05 0.01 0.00 0.00 -0.01 32 1 0.00 0.03 -0.02 0.02 0.06 -0.05 0.00 -0.01 0.00 33 1 -0.06 -0.06 0.03 -0.09 -0.08 0.06 0.00 0.00 0.00 34 1 0.05 -0.02 -0.02 -0.08 -0.12 0.06 -0.01 -0.01 0.01 35 1 0.04 0.11 0.09 0.08 0.06 0.03 0.00 0.01 0.00 36 1 -0.01 0.16 0.04 -0.03 0.09 0.03 0.00 -0.02 0.00 37 1 0.01 0.01 -0.04 0.01 0.01 -0.05 0.21 0.41 0.04 38 1 -0.01 0.05 -0.01 -0.01 0.05 -0.01 -0.19 -0.40 -0.04 39 1 0.03 0.01 0.02 0.03 0.00 0.03 0.20 0.41 0.04 40 1 0.05 0.02 -0.01 0.06 0.01 -0.01 -0.20 -0.39 -0.04 41 1 0.02 0.03 0.00 0.04 0.12 -0.13 0.00 0.00 -0.02 42 1 0.20 0.39 0.16 -0.18 -0.04 -0.15 0.00 0.02 -0.01 43 1 -0.17 -0.29 -0.10 -0.01 0.14 0.10 -0.01 -0.01 0.00 44 1 0.07 0.05 -0.25 0.14 0.10 -0.55 -0.01 -0.01 0.03 45 1 -0.20 0.10 -0.07 -0.44 0.26 -0.12 0.03 -0.02 0.01 46 1 0.07 0.14 0.12 0.02 0.03 0.00 0.00 0.01 0.01 47 1 0.07 0.08 0.04 0.02 0.04 0.04 0.00 0.00 0.01 48 1 0.10 0.11 0.08 0.00 0.05 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 415.1938 440.1930 469.5552 Red. masses -- 3.7094 5.3706 12.2768 Frc consts -- 0.3768 0.6131 1.5948 IR Inten -- 5.1058 1.4888 2.0675 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.00 0.02 -0.06 0.00 -0.02 0.01 2 9 0.08 -0.03 0.01 0.02 -0.01 0.02 -0.35 0.09 0.25 3 9 0.01 -0.08 0.11 0.00 0.02 -0.04 0.39 -0.14 -0.20 4 8 -0.02 -0.01 0.19 -0.06 0.03 -0.03 -0.02 -0.03 0.15 5 7 -0.02 0.03 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 6 7 -0.06 0.00 -0.05 0.01 0.02 0.00 -0.01 0.00 0.00 7 7 0.04 0.01 0.03 0.02 0.01 0.00 0.00 -0.01 0.00 8 7 0.00 0.03 0.02 0.01 0.08 0.24 -0.01 0.01 0.00 9 7 0.00 0.00 0.00 0.03 0.06 -0.05 0.00 0.02 0.00 10 6 -0.02 -0.03 0.02 0.02 0.01 0.00 0.00 -0.01 0.00 11 6 0.03 0.05 -0.04 0.02 0.02 0.00 -0.01 0.00 0.00 12 6 0.05 -0.09 0.12 -0.02 0.00 0.04 0.02 -0.03 -0.02 13 6 0.01 -0.01 0.03 -0.08 0.00 0.00 0.04 0.00 -0.04 14 6 0.00 -0.02 -0.01 0.00 -0.12 0.05 0.02 0.02 -0.03 15 6 -0.02 -0.02 -0.02 -0.02 -0.05 -0.08 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.09 0.00 0.03 0.00 17 6 0.00 -0.02 -0.01 -0.14 0.08 0.09 0.01 0.02 0.02 18 6 0.01 0.01 0.01 -0.11 -0.02 0.15 0.00 -0.01 0.00 19 6 0.00 0.01 0.00 -0.16 -0.09 0.07 -0.02 -0.04 -0.01 20 6 0.01 0.01 0.00 0.03 -0.17 -0.10 -0.02 -0.04 0.00 21 6 -0.01 -0.02 0.00 0.06 0.01 -0.13 0.00 0.00 0.01 22 6 0.00 0.01 0.00 0.01 0.09 -0.05 0.01 0.02 0.01 23 6 0.00 0.01 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 24 6 -0.01 -0.03 0.00 0.12 0.04 0.02 0.01 0.02 0.00 25 6 0.01 0.01 0.00 0.14 -0.05 -0.08 0.00 0.00 0.00 26 6 0.01 0.01 -0.01 -0.04 -0.01 -0.02 -0.06 0.08 -0.07 27 6 -0.07 0.05 -0.10 0.01 0.01 0.03 -0.05 0.09 -0.19 28 6 -0.06 0.11 -0.08 0.02 -0.02 0.01 0.26 -0.03 -0.26 29 6 -0.01 0.15 -0.13 0.02 -0.03 -0.01 0.06 -0.02 0.01 30 6 -0.06 -0.02 -0.09 0.02 0.03 -0.02 -0.01 -0.06 0.10 31 6 0.01 -0.02 -0.07 -0.01 0.01 -0.03 -0.26 0.10 0.17 32 1 -0.03 -0.08 0.05 0.02 0.00 0.00 0.00 -0.01 0.00 33 1 0.09 0.09 -0.06 0.03 0.03 0.00 -0.01 0.00 0.01 34 1 -0.19 -0.07 0.14 0.11 0.23 0.08 -0.25 -0.13 0.07 35 1 0.01 -0.02 -0.02 -0.06 -0.18 0.11 0.02 0.02 -0.03 36 1 -0.02 -0.05 -0.02 -0.27 0.09 0.02 0.01 0.03 0.02 37 1 -0.02 -0.05 -0.01 0.08 0.13 -0.22 0.01 0.02 0.01 38 1 0.01 0.03 0.00 0.00 0.23 -0.05 0.03 0.05 0.01 39 1 -0.02 -0.06 0.00 0.21 0.13 0.13 0.03 0.06 0.01 40 1 0.02 0.03 0.00 0.23 0.01 -0.07 0.00 0.02 0.00 41 1 -0.04 0.01 -0.20 0.01 0.04 0.07 -0.17 0.05 -0.03 42 1 -0.02 0.21 -0.10 0.04 -0.06 -0.01 -0.23 0.13 0.02 43 1 -0.13 -0.06 -0.04 0.06 0.06 -0.04 0.08 -0.07 -0.10 44 1 -0.13 -0.18 0.48 -0.04 0.01 0.15 -0.01 -0.04 0.04 45 1 0.44 -0.27 0.11 0.08 -0.04 0.04 0.06 -0.09 -0.04 46 1 -0.03 -0.04 -0.04 -0.05 -0.12 -0.18 -0.01 -0.01 -0.01 47 1 -0.03 0.00 -0.02 -0.06 -0.02 -0.20 -0.01 0.01 0.02 48 1 -0.02 -0.01 -0.02 0.01 0.12 -0.03 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 478.2134 486.7585 540.5797 Red. masses -- 5.5141 3.3606 6.1570 Frc consts -- 0.7430 0.4691 1.0601 IR Inten -- 3.5888 3.3412 14.1711 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.05 -0.01 0.01 0.00 0.12 -0.04 0.05 2 9 0.00 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.04 3 9 0.03 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.02 0.00 4 8 -0.01 0.00 -0.02 -0.01 -0.03 -0.04 -0.02 -0.01 -0.05 5 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.03 -0.10 0.07 -0.02 -0.02 0.04 0.02 0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.19 -0.11 0.16 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.01 -0.03 0.05 0.00 -0.02 0.03 0.04 13 6 -0.03 -0.01 0.02 0.02 0.03 0.02 -0.03 0.00 0.05 14 6 0.00 -0.03 0.09 0.03 -0.03 -0.01 -0.04 -0.02 0.04 15 6 0.01 0.04 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.01 -0.09 0.05 0.01 -0.02 0.01 0.02 -0.06 0.00 17 6 -0.11 -0.09 -0.01 -0.04 -0.02 0.02 -0.06 -0.01 0.05 18 6 -0.04 0.04 0.09 -0.02 0.00 0.04 -0.09 0.05 -0.04 19 6 0.07 0.29 0.08 0.00 0.07 0.02 0.14 -0.08 0.18 20 6 0.17 0.24 -0.01 0.04 0.04 0.00 -0.15 0.09 -0.14 21 6 0.05 0.04 -0.05 0.02 0.01 -0.02 -0.08 0.06 -0.18 22 6 -0.09 -0.16 -0.05 -0.02 -0.03 -0.01 -0.05 0.04 -0.19 23 6 0.02 0.06 0.00 0.00 0.01 0.00 0.06 -0.03 0.04 24 6 -0.03 -0.18 -0.02 0.00 -0.04 0.00 -0.15 0.07 -0.04 25 6 0.09 0.02 -0.04 0.03 0.00 -0.01 -0.15 0.09 -0.07 26 6 -0.06 -0.06 -0.03 0.10 0.18 0.08 0.03 -0.02 0.05 27 6 0.02 0.07 0.01 -0.07 -0.13 -0.05 -0.01 0.02 -0.05 28 6 0.01 -0.02 -0.03 0.04 0.07 0.03 -0.01 0.02 -0.06 29 6 0.00 -0.04 -0.03 0.04 0.07 0.03 -0.02 0.03 -0.03 30 6 0.04 0.05 0.01 -0.07 -0.14 -0.06 0.02 -0.04 0.06 31 6 -0.06 -0.05 -0.03 0.11 0.19 0.08 0.03 -0.03 0.06 32 1 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.01 0.01 33 1 0.00 0.01 0.00 0.00 -0.04 -0.02 0.02 -0.01 -0.02 34 1 0.08 0.09 0.03 -0.02 -0.10 -0.08 0.30 0.38 0.18 35 1 -0.02 -0.03 0.15 0.02 -0.04 0.00 -0.06 -0.03 0.07 36 1 -0.18 -0.08 -0.05 -0.07 -0.02 0.00 -0.06 -0.05 0.04 37 1 -0.03 -0.09 -0.11 0.00 -0.01 -0.04 -0.05 0.05 -0.11 38 1 -0.22 -0.36 -0.07 -0.04 -0.07 -0.02 -0.20 0.12 -0.21 39 1 -0.12 -0.41 0.00 -0.01 -0.09 0.01 -0.20 0.11 -0.20 40 1 0.05 -0.13 -0.05 0.03 -0.03 -0.02 -0.10 0.06 -0.06 41 1 0.07 0.18 0.07 -0.25 -0.44 -0.19 0.03 0.02 -0.11 42 1 -0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.11 0.08 -0.02 43 1 0.12 0.18 0.04 -0.27 -0.48 -0.21 -0.03 -0.06 0.13 44 1 -0.01 0.00 0.03 0.03 0.08 -0.15 -0.01 0.03 0.00 45 1 0.02 -0.01 0.01 -0.16 0.17 0.02 -0.04 0.09 0.06 46 1 0.01 0.04 0.01 -0.03 -0.08 -0.06 0.01 0.03 0.03 47 1 0.01 0.03 -0.04 -0.03 -0.01 0.04 0.01 -0.03 -0.03 48 1 0.04 0.12 0.06 -0.07 -0.04 -0.01 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 548.6269 571.5654 575.6966 Red. masses -- 4.0089 6.2212 4.6013 Frc consts -- 0.7109 1.1975 0.8985 IR Inten -- 24.4860 8.0113 10.1729 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.00 -0.01 -0.01 0.03 -0.04 0.01 2 9 0.00 -0.04 0.09 0.00 0.00 0.00 -0.01 0.03 -0.05 3 9 -0.07 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.04 4 8 0.04 -0.02 0.12 -0.01 0.00 0.00 -0.04 0.04 -0.01 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.03 -0.02 0.02 0.00 0.02 0.03 -0.03 0.01 0.01 9 7 0.05 -0.05 0.04 -0.10 -0.04 0.10 -0.03 -0.09 -0.06 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 -0.07 -0.09 0.00 -0.01 0.00 0.01 -0.01 -0.02 13 6 0.06 -0.01 -0.09 -0.01 -0.01 0.00 0.00 0.04 -0.07 14 6 0.09 0.02 -0.03 0.00 -0.02 0.02 -0.01 0.04 -0.10 15 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.04 16 6 0.03 0.07 0.01 0.01 0.01 0.02 0.02 0.12 -0.01 17 6 -0.03 0.01 0.05 -0.01 0.04 0.03 -0.01 0.05 0.05 18 6 -0.05 -0.01 0.01 -0.02 -0.05 -0.01 -0.04 -0.08 0.00 19 6 0.05 0.01 0.07 0.38 0.06 -0.36 0.01 0.29 0.15 20 6 -0.04 0.03 -0.04 0.02 -0.10 -0.10 -0.08 -0.13 0.03 21 6 -0.02 0.03 -0.05 0.07 0.03 -0.07 0.03 0.07 0.05 22 6 -0.02 0.00 -0.06 -0.12 0.01 0.16 0.03 -0.06 -0.04 23 6 0.01 -0.02 0.01 -0.15 -0.09 0.11 -0.07 -0.21 -0.06 24 6 -0.05 0.01 -0.02 -0.15 0.02 0.14 0.04 -0.06 -0.05 25 6 -0.04 0.04 -0.02 0.07 0.04 -0.07 0.03 0.08 0.04 26 6 -0.07 0.05 -0.10 -0.01 -0.01 0.00 0.07 0.00 -0.01 27 6 -0.01 -0.03 0.09 -0.01 0.00 0.00 0.06 -0.01 -0.02 28 6 0.03 -0.02 0.12 0.01 0.02 0.01 -0.03 -0.03 -0.02 29 6 0.07 -0.07 0.04 0.00 0.00 -0.01 -0.05 0.02 0.05 30 6 -0.04 0.09 -0.16 0.00 0.00 0.00 -0.03 -0.02 0.08 31 6 -0.07 0.12 -0.12 0.01 0.02 0.00 0.01 -0.05 0.04 32 1 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 33 1 -0.03 0.03 0.04 0.00 0.01 0.00 -0.01 0.00 0.01 34 1 -0.38 -0.41 -0.13 0.09 0.16 0.09 -0.09 0.00 -0.04 35 1 0.11 0.03 -0.05 -0.01 -0.02 0.02 -0.01 0.02 -0.13 36 1 -0.03 0.05 0.05 -0.02 0.04 0.02 -0.01 0.13 0.07 37 1 0.00 0.05 -0.03 0.12 0.28 -0.21 0.20 0.36 0.13 38 1 -0.06 0.03 -0.07 -0.18 0.24 0.15 0.23 0.18 -0.01 39 1 -0.06 0.03 -0.06 -0.03 0.14 0.29 0.15 0.21 -0.07 40 1 -0.01 0.05 -0.02 0.31 0.16 -0.02 0.12 0.41 0.06 41 1 -0.11 -0.07 0.22 -0.02 -0.02 -0.01 0.09 0.02 -0.05 42 1 0.24 -0.22 0.01 -0.02 -0.04 -0.02 -0.07 0.11 0.08 43 1 0.05 0.08 -0.35 -0.01 -0.03 -0.02 -0.04 0.01 0.15 44 1 0.02 -0.09 -0.04 0.00 -0.01 0.00 -0.02 0.00 0.09 45 1 0.06 -0.16 -0.12 0.00 -0.01 0.00 0.07 -0.11 -0.04 46 1 -0.02 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 -0.02 0.00 47 1 -0.02 0.06 0.04 0.00 -0.01 -0.04 -0.01 -0.02 0.01 48 1 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.01 -0.11 -0.07 40 41 42 A A A Frequencies -- 577.5600 590.0610 595.4415 Red. masses -- 2.5943 3.9347 1.5872 Frc consts -- 0.5099 0.8072 0.3316 IR Inten -- 8.5818 28.6546 148.5730 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.09 -0.04 0.00 0.01 -0.01 0.01 2 9 -0.02 0.00 -0.02 -0.01 0.04 -0.07 -0.01 0.00 0.02 3 9 -0.02 -0.03 0.01 0.01 -0.02 0.05 0.00 0.02 0.01 4 8 -0.01 0.04 0.04 -0.04 0.08 -0.01 -0.02 -0.07 0.02 5 7 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 7 0.00 0.04 0.04 0.00 0.00 0.01 0.00 -0.01 0.00 7 7 0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 -0.01 -0.01 -0.10 -0.04 0.05 -0.02 -0.01 0.00 9 7 0.00 0.00 -0.01 0.00 0.05 0.01 -0.01 0.01 -0.01 10 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.01 0.03 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 12 6 0.04 -0.11 -0.10 0.02 -0.02 -0.05 0.02 -0.02 -0.02 13 6 -0.04 -0.06 -0.09 0.00 0.06 -0.12 0.04 0.02 -0.02 14 6 -0.09 0.02 0.01 0.00 0.06 -0.11 0.01 0.04 -0.06 15 6 0.01 0.05 0.03 0.00 -0.02 -0.04 -0.01 -0.01 -0.01 16 6 -0.01 -0.01 0.00 0.01 0.13 0.00 0.01 0.00 -0.04 17 6 0.01 0.00 -0.01 -0.09 0.00 0.09 -0.01 0.00 0.02 18 6 0.00 -0.01 -0.01 -0.08 -0.03 0.06 -0.02 -0.02 0.00 19 6 -0.02 0.00 0.01 -0.02 -0.12 -0.07 -0.02 -0.01 -0.01 20 6 0.00 0.00 0.01 0.08 0.09 -0.02 0.02 0.01 0.01 21 6 0.00 0.00 0.01 0.04 -0.03 -0.03 0.01 0.00 0.01 22 6 0.01 0.00 0.00 -0.02 -0.01 0.04 0.00 -0.01 0.02 23 6 0.01 0.00 -0.01 0.03 0.13 0.04 0.01 0.02 0.00 24 6 0.01 -0.01 -0.01 -0.02 0.00 0.03 0.01 -0.01 0.00 25 6 0.00 0.00 0.01 0.02 -0.03 -0.04 0.01 0.00 0.00 26 6 -0.03 -0.10 -0.07 0.09 -0.01 -0.04 0.04 0.08 0.00 27 6 0.02 -0.04 -0.02 0.09 -0.03 -0.03 0.02 0.00 0.02 28 6 0.09 0.17 0.08 -0.03 -0.02 -0.02 -0.05 -0.10 -0.02 29 6 -0.05 -0.04 0.01 -0.07 0.02 0.08 0.03 0.02 0.03 30 6 -0.01 0.02 0.03 -0.05 -0.02 0.10 -0.03 0.00 -0.04 31 6 0.06 0.10 0.05 0.02 -0.05 0.05 -0.03 0.00 -0.03 32 1 0.04 -0.02 -0.03 0.01 0.00 -0.01 -0.01 0.01 0.00 33 1 -0.02 0.07 0.07 -0.02 0.01 0.03 0.00 -0.02 -0.01 34 1 0.21 0.53 0.31 -0.30 -0.29 -0.22 0.33 0.73 0.46 35 1 -0.08 0.03 0.04 -0.01 0.04 -0.13 0.01 0.04 -0.06 36 1 0.01 0.02 0.00 -0.17 0.14 0.08 -0.01 0.04 0.03 37 1 0.00 -0.02 0.02 -0.09 -0.23 -0.09 -0.01 -0.04 0.00 38 1 0.02 -0.02 0.00 -0.17 -0.20 0.02 -0.01 -0.05 0.01 39 1 0.01 -0.02 -0.01 -0.11 -0.21 0.06 -0.01 -0.05 0.01 40 1 -0.02 -0.01 0.00 -0.03 -0.25 -0.06 -0.01 -0.04 -0.01 41 1 -0.06 -0.19 -0.08 0.13 0.00 -0.06 0.04 0.06 0.06 42 1 -0.22 -0.32 -0.11 -0.11 0.11 0.11 0.15 0.14 0.08 43 1 -0.12 -0.17 -0.04 -0.07 0.00 0.19 0.02 0.06 -0.06 44 1 -0.02 -0.12 0.05 -0.02 0.00 0.13 0.01 -0.04 -0.04 45 1 0.11 -0.24 -0.13 0.13 -0.20 -0.10 -0.01 0.00 -0.01 46 1 0.06 0.14 0.12 -0.01 -0.02 0.01 -0.01 0.00 0.05 47 1 0.05 -0.05 -0.06 0.00 0.00 0.03 -0.01 0.02 0.07 48 1 0.09 0.05 0.03 -0.01 -0.13 -0.07 -0.03 -0.11 -0.04 43 44 45 A A A Frequencies -- 638.4231 649.4774 658.6618 Red. masses -- 4.0219 5.9371 4.7279 Frc consts -- 0.9658 1.4755 1.2085 IR Inten -- 1.9838 2.0464 9.1765 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 0.00 0.18 -0.04 -0.01 -0.08 0.02 0.03 2 9 0.01 -0.01 0.01 0.00 -0.02 0.05 0.00 0.02 -0.03 3 9 -0.01 0.00 -0.02 -0.03 0.01 -0.03 0.01 -0.04 0.01 4 8 -0.03 -0.04 -0.01 0.10 -0.05 -0.03 -0.09 -0.04 0.00 5 7 -0.01 0.02 0.02 -0.03 0.06 0.04 -0.05 0.11 0.10 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.05 0.04 -0.10 -0.08 7 7 0.00 0.02 0.01 -0.01 0.03 0.03 -0.05 0.05 0.06 8 7 0.03 -0.02 -0.01 -0.18 0.07 -0.02 0.05 -0.05 0.01 9 7 0.01 0.01 0.01 -0.04 0.02 -0.05 0.02 -0.01 0.01 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 11 6 0.02 -0.02 -0.02 0.03 -0.05 -0.06 0.04 -0.10 -0.09 12 6 -0.04 0.06 0.08 -0.03 0.07 0.10 0.00 0.09 0.06 13 6 -0.02 -0.01 0.05 0.04 -0.02 0.11 0.06 0.11 -0.05 14 6 0.08 -0.06 0.00 -0.08 0.09 -0.11 0.18 0.03 -0.04 15 6 0.00 -0.07 -0.09 -0.01 0.00 -0.01 0.01 -0.01 0.00 16 6 0.10 0.29 0.11 -0.16 0.02 -0.12 0.07 -0.10 -0.05 17 6 0.04 0.07 0.00 -0.08 -0.02 0.07 0.02 -0.03 -0.01 18 6 -0.03 -0.20 -0.09 -0.08 0.02 0.01 0.04 0.08 0.04 19 6 0.01 -0.03 -0.02 -0.07 0.04 0.02 -0.01 0.00 0.04 20 6 0.01 0.05 0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.02 21 6 -0.03 0.07 0.01 0.11 -0.06 0.04 0.04 -0.04 -0.01 22 6 -0.03 -0.03 -0.05 0.06 -0.03 0.11 0.01 0.01 0.04 23 6 0.04 0.06 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 24 6 0.01 -0.04 0.00 -0.01 0.01 0.01 -0.05 0.04 -0.01 25 6 0.01 0.03 0.05 0.01 -0.01 -0.04 -0.03 0.00 -0.08 26 6 -0.05 -0.04 0.02 -0.09 -0.05 0.06 0.04 -0.03 -0.09 27 6 -0.06 0.00 -0.01 -0.13 0.00 0.00 0.06 -0.10 -0.04 28 6 0.05 0.10 0.03 0.08 0.15 0.06 0.09 0.13 0.07 29 6 0.00 -0.03 -0.06 0.04 -0.07 -0.12 -0.10 -0.06 0.06 30 6 0.06 0.01 0.01 0.12 0.03 -0.02 -0.06 0.11 0.04 31 6 -0.01 -0.03 0.00 -0.04 -0.06 -0.03 -0.05 -0.06 -0.05 32 1 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 0.01 33 1 0.04 -0.07 -0.07 0.09 -0.15 -0.16 0.13 -0.32 -0.27 34 1 0.17 0.22 0.14 0.20 0.01 0.02 -0.10 0.14 0.08 35 1 0.07 -0.09 -0.08 0.02 0.18 -0.21 0.13 -0.02 0.00 36 1 0.15 0.45 0.15 -0.20 0.04 0.02 0.03 -0.22 -0.05 37 1 -0.10 -0.09 0.03 0.10 -0.05 0.03 0.05 0.02 -0.04 38 1 -0.10 -0.21 -0.06 0.08 -0.03 0.11 0.02 0.08 0.04 39 1 -0.08 -0.21 -0.05 0.01 0.02 0.06 -0.02 0.10 0.00 40 1 -0.08 -0.09 0.04 0.04 -0.01 -0.04 0.01 0.04 -0.07 41 1 -0.08 -0.05 -0.03 -0.17 -0.08 -0.03 0.02 -0.18 -0.06 42 1 -0.07 -0.15 -0.11 -0.03 -0.27 -0.20 -0.19 -0.23 -0.02 43 1 0.05 0.00 0.01 0.14 0.04 -0.04 -0.05 0.14 0.05 44 1 -0.03 0.06 0.06 0.01 0.03 -0.10 -0.05 0.07 0.18 45 1 -0.03 0.11 0.10 -0.14 0.22 0.14 0.07 -0.05 0.02 46 1 -0.04 -0.19 -0.25 0.03 0.11 0.16 -0.09 -0.17 -0.07 47 1 -0.06 0.02 -0.12 0.04 -0.05 0.09 -0.08 0.19 0.21 48 1 -0.06 0.10 -0.04 0.01 -0.22 -0.08 -0.12 -0.12 -0.04 46 47 48 A A A Frequencies -- 666.0037 681.1875 702.5163 Red. masses -- 6.9388 3.7860 3.7411 Frc consts -- 1.8134 1.0351 1.0878 IR Inten -- 1.6846 31.8117 24.5591 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 4 8 -0.01 0.01 0.00 0.04 0.02 0.02 -0.02 0.00 -0.01 5 7 0.03 -0.06 -0.05 -0.11 0.15 0.15 0.05 -0.07 -0.07 6 7 -0.02 0.04 0.04 0.08 -0.06 -0.07 -0.10 0.16 0.16 7 7 0.02 -0.03 -0.03 -0.01 0.13 0.09 -0.11 0.16 0.15 8 7 0.06 -0.04 -0.05 0.01 0.01 0.00 0.00 -0.01 0.00 9 7 0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 0.00 -0.03 0.08 -0.19 -0.17 11 6 -0.02 0.05 0.04 0.10 -0.12 -0.10 0.02 -0.07 -0.06 12 6 0.00 -0.02 -0.01 -0.07 -0.09 -0.05 0.03 0.02 -0.01 13 6 -0.03 -0.02 0.01 -0.02 -0.07 -0.03 0.00 0.02 0.01 14 6 0.00 -0.04 0.04 -0.11 -0.04 0.05 0.03 0.01 -0.01 15 6 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 16 6 0.06 0.11 0.06 -0.02 0.03 0.05 0.01 0.00 -0.01 17 6 0.06 0.00 -0.04 0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.03 -0.03 -0.03 0.00 -0.04 -0.02 0.00 0.02 0.01 19 6 -0.13 0.05 0.20 -0.01 0.00 0.02 0.00 0.00 0.00 20 6 0.04 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.28 -0.13 0.03 0.02 0.00 0.01 0.00 0.00 0.00 22 6 0.09 -0.08 0.26 0.00 -0.01 0.02 0.00 0.00 0.00 23 6 -0.04 0.02 0.06 0.00 0.01 0.00 0.00 0.00 0.00 24 6 -0.27 0.14 -0.06 -0.02 0.01 -0.01 0.00 0.00 0.00 25 6 -0.09 0.08 -0.31 -0.01 0.01 -0.02 0.00 -0.01 0.00 26 6 -0.02 0.00 0.03 -0.01 -0.03 -0.02 0.00 0.01 0.02 27 6 -0.02 0.03 0.01 0.04 0.04 0.02 -0.02 0.00 0.00 28 6 -0.02 -0.03 -0.02 -0.06 -0.11 -0.04 0.00 0.01 0.00 29 6 0.03 0.02 -0.02 0.03 0.05 0.03 0.01 -0.01 -0.02 30 6 0.02 -0.04 0.00 -0.04 -0.04 -0.03 0.03 -0.01 0.01 31 6 0.02 0.02 0.02 0.05 0.10 0.03 -0.01 -0.02 0.00 32 1 0.00 0.01 0.00 0.10 -0.09 -0.11 0.28 -0.57 -0.52 33 1 -0.08 0.16 0.15 0.30 -0.43 -0.41 0.07 -0.22 -0.17 34 1 0.03 0.03 0.01 -0.03 -0.11 -0.05 0.00 0.03 0.01 35 1 -0.01 -0.06 0.03 -0.10 -0.02 0.06 0.02 0.00 -0.02 36 1 0.16 0.10 0.04 0.03 0.09 0.02 -0.01 -0.03 -0.01 37 1 0.25 -0.13 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 38 1 0.02 -0.06 0.25 -0.01 -0.03 0.01 0.01 0.02 0.00 39 1 -0.27 0.11 -0.02 -0.04 -0.02 -0.01 0.01 0.01 0.00 40 1 -0.04 0.05 -0.31 -0.01 0.00 -0.02 0.00 0.00 0.00 41 1 0.00 0.05 0.01 0.08 0.12 0.06 -0.03 -0.01 -0.01 42 1 0.04 0.07 0.00 0.09 0.14 0.07 0.00 -0.01 -0.02 43 1 0.01 -0.05 0.00 -0.07 -0.10 -0.07 0.03 0.00 0.02 44 1 0.02 0.00 -0.01 -0.12 -0.16 -0.06 0.04 0.04 0.01 45 1 0.02 0.01 0.00 -0.12 -0.14 -0.07 0.07 0.04 0.00 46 1 0.00 -0.04 -0.09 0.06 0.12 0.04 -0.02 -0.03 -0.01 47 1 -0.01 -0.02 -0.09 0.05 -0.13 -0.17 -0.01 0.03 0.04 48 1 0.01 0.10 0.02 0.09 0.14 0.05 -0.02 -0.03 -0.01 49 50 51 A A A Frequencies -- 711.9079 723.1795 737.5399 Red. masses -- 5.4653 5.6061 4.7003 Frc consts -- 1.6320 1.7274 1.5064 IR Inten -- 15.1397 16.3585 10.5283 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.00 0.05 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 0.04 0.00 -0.05 -0.02 0.03 0.03 3 9 -0.07 0.03 0.01 0.12 -0.05 -0.04 -0.05 0.02 0.02 4 8 -0.06 0.02 0.00 0.09 -0.05 0.00 0.02 0.03 0.02 5 7 -0.02 0.03 0.03 0.01 -0.05 -0.04 -0.04 0.01 0.02 6 7 0.02 -0.02 -0.02 -0.01 0.04 0.01 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 8 7 -0.07 -0.23 -0.06 -0.08 -0.10 -0.06 0.05 -0.04 0.02 9 7 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 10 6 0.00 0.02 0.02 0.02 -0.01 -0.01 0.03 0.02 0.00 11 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.03 0.00 0.01 12 6 0.00 -0.02 -0.05 -0.06 0.02 0.11 -0.04 -0.14 -0.09 13 6 -0.01 0.01 -0.05 -0.02 -0.07 0.09 0.00 -0.02 -0.05 14 6 0.07 0.01 -0.02 -0.11 -0.08 0.08 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.03 0.00 0.01 16 6 0.07 0.22 0.06 -0.05 0.19 0.10 0.05 0.01 0.05 17 6 -0.03 -0.07 0.00 -0.01 -0.05 -0.02 0.01 0.00 -0.01 18 6 0.06 0.28 0.11 0.03 0.13 0.01 0.02 0.00 0.03 19 6 0.02 0.01 -0.02 0.00 0.02 -0.01 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.07 0.00 0.01 -0.01 0.01 21 6 -0.07 -0.09 -0.03 -0.02 -0.07 -0.01 -0.02 0.01 0.00 22 6 0.02 0.08 -0.02 0.03 0.05 0.01 -0.02 0.01 -0.01 23 6 -0.05 -0.11 -0.01 -0.04 -0.09 -0.01 0.00 0.01 0.00 24 6 0.06 0.05 0.02 0.03 0.04 0.02 -0.01 0.00 -0.02 25 6 -0.02 -0.10 0.00 -0.03 -0.07 0.01 0.00 0.00 -0.02 26 6 -0.06 -0.05 0.03 0.05 0.06 -0.02 0.17 0.29 0.12 27 6 -0.07 0.07 0.00 0.09 -0.08 0.01 -0.04 -0.06 -0.04 28 6 -0.04 -0.01 -0.02 0.05 0.00 0.02 0.04 0.10 0.04 29 6 0.10 0.01 -0.08 -0.14 0.00 0.13 -0.01 -0.09 -0.08 30 6 0.15 -0.12 0.03 -0.24 0.18 -0.06 0.11 0.02 0.03 31 6 0.04 0.02 0.08 -0.04 0.00 -0.11 -0.12 -0.23 -0.07 32 1 -0.02 0.06 0.04 0.02 -0.04 -0.02 0.03 0.01 0.00 33 1 0.02 -0.03 -0.02 0.00 0.08 0.04 0.08 -0.01 -0.03 34 1 0.02 0.18 0.08 0.23 0.03 0.06 -0.05 -0.06 -0.04 35 1 0.06 -0.03 -0.08 -0.07 -0.05 0.00 -0.16 0.00 0.09 36 1 -0.11 -0.38 -0.12 -0.02 0.01 -0.02 0.02 -0.03 -0.01 37 1 -0.02 0.02 -0.03 -0.01 -0.06 0.00 -0.02 0.03 -0.03 38 1 0.13 0.33 0.00 0.10 0.19 0.02 -0.02 0.01 -0.01 39 1 0.19 0.29 0.05 0.11 0.19 0.04 -0.01 0.00 -0.01 40 1 0.02 -0.02 0.01 -0.01 -0.06 0.01 -0.01 0.02 -0.03 41 1 -0.03 0.12 0.00 0.04 -0.15 0.02 -0.21 -0.38 -0.20 42 1 0.06 0.03 -0.08 -0.09 -0.01 0.13 0.07 0.03 -0.03 43 1 0.11 -0.17 0.02 -0.20 0.24 -0.06 0.26 0.29 0.14 44 1 -0.03 -0.03 0.05 0.00 0.03 -0.09 -0.05 -0.18 -0.17 45 1 0.04 -0.12 -0.07 -0.15 0.25 0.17 -0.13 -0.13 -0.09 46 1 -0.03 -0.11 -0.12 0.05 0.05 -0.09 0.07 0.16 0.11 47 1 -0.04 0.07 -0.01 0.03 -0.16 -0.25 0.07 -0.17 -0.14 48 1 -0.05 0.03 -0.02 0.06 0.22 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 752.8231 780.1043 787.6250 Red. masses -- 2.2550 4.6744 5.5515 Frc consts -- 0.7530 1.6760 2.0291 IR Inten -- 7.7311 29.0412 20.0303 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.04 2 9 -0.01 0.00 0.00 -0.10 0.03 0.06 0.16 -0.05 -0.09 3 9 -0.01 0.00 0.01 -0.06 0.01 0.05 0.09 -0.02 -0.07 4 8 -0.01 0.01 0.00 0.06 -0.02 0.01 0.01 0.01 0.01 5 7 0.00 0.01 0.00 0.07 0.08 0.02 0.01 0.05 0.03 6 7 0.00 -0.01 0.00 -0.05 -0.07 0.01 -0.01 -0.03 0.00 7 7 0.00 0.00 0.00 -0.10 -0.06 0.01 -0.03 -0.02 0.00 8 7 0.02 0.06 0.03 0.02 -0.03 0.02 -0.05 0.01 0.04 9 7 -0.01 -0.01 0.00 0.03 -0.02 0.03 0.08 -0.05 0.07 10 6 0.00 0.00 0.00 -0.08 -0.05 0.02 -0.02 -0.01 0.01 11 6 0.00 0.00 0.00 -0.07 -0.01 -0.05 -0.02 0.00 -0.02 12 6 0.02 0.00 -0.01 0.26 0.18 0.01 0.12 -0.02 -0.08 13 6 0.01 0.01 -0.01 0.05 0.05 0.01 0.01 0.01 0.00 14 6 0.01 0.00 0.00 -0.20 -0.01 0.03 -0.02 0.04 -0.04 15 6 0.00 0.01 0.01 -0.05 -0.09 -0.06 -0.01 -0.02 -0.03 16 6 0.00 -0.06 -0.02 -0.01 0.03 0.06 -0.03 0.01 0.00 17 6 -0.02 -0.07 -0.03 0.03 -0.01 0.01 0.08 0.05 0.06 18 6 -0.02 -0.08 -0.02 0.04 -0.01 0.04 0.05 -0.11 0.05 19 6 0.02 0.04 0.00 0.03 -0.02 0.02 0.07 -0.02 0.06 20 6 0.07 0.15 0.01 0.03 -0.02 0.03 0.11 0.00 0.08 21 6 -0.03 -0.06 -0.01 -0.06 0.02 0.03 -0.15 0.05 0.09 22 6 0.04 0.08 0.00 -0.05 0.02 0.02 -0.10 0.07 0.07 23 6 -0.08 -0.15 -0.01 -0.02 0.02 -0.02 -0.07 -0.01 -0.05 24 6 0.03 0.08 0.01 0.01 0.00 -0.05 0.05 0.02 -0.13 25 6 -0.04 -0.07 -0.01 0.01 0.00 -0.07 0.04 -0.01 -0.17 26 6 0.01 0.00 0.00 0.07 -0.06 -0.05 -0.13 0.06 0.07 27 6 0.00 0.00 0.00 0.13 -0.06 -0.03 -0.21 0.10 0.04 28 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 29 6 0.01 0.00 -0.01 0.04 0.01 -0.06 -0.05 -0.02 0.11 30 6 0.02 -0.01 0.01 0.03 0.00 -0.05 -0.05 0.00 0.07 31 6 0.00 -0.01 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 32 1 0.00 0.00 0.00 -0.08 0.00 0.01 -0.02 0.01 0.00 33 1 -0.01 -0.01 0.00 -0.13 -0.12 -0.05 -0.02 -0.07 -0.05 34 1 -0.04 -0.03 -0.02 0.02 -0.06 -0.02 -0.04 0.04 0.02 35 1 0.00 0.00 0.02 -0.21 0.00 0.09 -0.01 0.05 -0.05 36 1 0.14 0.74 0.26 0.03 -0.01 0.00 -0.06 -0.37 -0.13 37 1 -0.13 -0.28 -0.01 -0.07 0.07 -0.04 -0.25 0.01 -0.09 38 1 0.06 0.16 0.01 -0.01 0.01 0.02 -0.01 0.01 0.09 39 1 0.08 0.18 0.02 0.02 -0.01 -0.02 0.07 -0.03 -0.05 40 1 -0.12 -0.25 -0.03 -0.05 0.05 -0.08 -0.20 -0.04 -0.21 41 1 0.00 0.00 -0.01 0.21 -0.01 -0.12 -0.33 0.07 0.21 42 1 0.01 0.00 -0.01 0.10 -0.06 -0.08 -0.15 0.04 0.12 43 1 0.02 -0.01 0.01 0.04 -0.03 -0.11 -0.07 0.00 0.13 44 1 0.01 0.00 0.01 0.26 0.22 0.08 0.11 -0.03 -0.09 45 1 0.03 -0.03 -0.02 0.31 0.19 0.02 0.07 -0.01 -0.08 46 1 -0.01 0.00 0.03 0.08 0.13 0.08 0.00 0.01 0.05 47 1 0.00 0.02 0.04 0.07 -0.32 -0.26 0.01 -0.03 0.03 48 1 0.00 -0.03 0.00 0.13 -0.05 -0.05 0.00 -0.14 -0.07 55 56 57 A A A Frequencies -- 789.0280 794.7933 806.8337 Red. masses -- 4.6405 2.0345 3.4569 Frc consts -- 1.7021 0.7572 1.3259 IR Inten -- 20.7665 41.7845 6.5915 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.07 0.00 0.04 2 9 0.10 -0.03 -0.06 0.01 0.00 0.00 0.03 -0.01 -0.01 3 9 0.05 -0.01 -0.04 0.01 0.00 0.00 0.02 -0.01 -0.02 4 8 -0.01 0.02 0.02 0.01 -0.01 0.00 0.08 -0.03 0.02 5 7 0.03 0.09 0.05 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 6 7 -0.02 -0.06 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 7 7 -0.07 -0.04 0.01 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.04 -0.02 -0.03 -0.01 -0.03 0.01 0.17 -0.06 0.03 9 7 -0.06 0.04 -0.06 0.03 -0.01 0.03 -0.02 0.01 -0.02 10 6 -0.05 -0.03 0.02 0.01 0.01 0.00 0.01 0.00 0.00 11 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.01 0.00 0.00 12 6 0.24 0.03 -0.12 -0.05 -0.01 0.02 -0.05 0.01 0.07 13 6 0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 14 6 -0.04 -0.04 0.06 0.00 0.03 -0.05 -0.14 0.13 -0.16 15 6 -0.01 -0.04 -0.01 0.00 0.01 -0.01 -0.04 -0.02 -0.07 16 6 0.02 0.00 0.03 0.02 0.01 -0.01 0.20 0.00 -0.03 17 6 -0.07 -0.06 -0.06 -0.02 -0.14 -0.04 -0.06 0.03 0.03 18 6 -0.03 0.11 -0.03 0.04 0.10 0.07 -0.05 0.00 0.04 19 6 -0.05 0.01 -0.05 0.01 -0.04 0.01 -0.01 0.01 -0.02 20 6 -0.10 -0.02 -0.07 -0.01 -0.10 0.02 -0.01 0.04 -0.02 21 6 0.12 -0.03 -0.07 -0.05 0.04 0.03 0.04 -0.02 -0.05 22 6 0.07 -0.06 -0.06 -0.07 -0.02 0.01 0.03 0.01 -0.04 23 6 0.06 0.03 0.04 0.02 0.09 -0.01 0.00 -0.03 0.01 24 6 -0.04 -0.02 0.10 0.00 -0.05 -0.05 -0.01 0.02 0.04 25 6 -0.03 0.01 0.13 0.03 0.01 -0.06 -0.01 0.00 0.03 26 6 -0.06 0.09 0.06 -0.02 -0.02 0.00 -0.06 -0.05 0.00 27 6 -0.14 0.07 0.02 -0.01 0.00 0.00 -0.04 0.02 0.01 28 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 6 -0.04 -0.02 0.07 0.00 0.00 0.01 0.00 0.01 0.03 30 6 -0.02 -0.01 0.06 -0.01 0.00 0.00 -0.02 0.02 0.00 31 6 -0.01 -0.03 0.00 0.01 0.01 0.00 0.01 0.02 0.00 32 1 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 33 1 -0.06 -0.14 -0.09 0.01 0.03 0.02 0.01 0.05 0.02 34 1 -0.07 0.02 0.01 0.02 -0.01 0.00 0.07 -0.17 -0.05 35 1 -0.09 -0.09 0.08 0.02 0.07 -0.03 -0.11 0.25 0.06 36 1 0.09 0.45 0.16 0.17 0.77 0.28 -0.07 -0.18 -0.02 37 1 0.22 0.04 0.07 0.05 0.27 -0.01 0.01 -0.11 -0.02 38 1 0.00 -0.01 -0.08 -0.01 0.03 0.02 -0.03 0.00 -0.05 39 1 -0.05 0.03 0.04 0.06 0.02 0.00 -0.04 -0.02 0.01 40 1 0.18 0.08 0.17 0.08 0.26 -0.05 0.01 -0.12 0.04 41 1 -0.26 -0.02 0.11 0.00 0.03 0.02 -0.01 0.11 0.09 42 1 -0.08 0.06 0.09 -0.01 -0.02 0.00 -0.05 -0.07 -0.01 43 1 -0.01 0.03 0.11 -0.02 -0.02 -0.01 -0.07 -0.08 -0.04 44 1 0.21 0.02 -0.06 -0.04 -0.01 -0.01 -0.02 0.02 -0.02 45 1 0.23 -0.01 -0.13 -0.06 0.01 0.03 -0.09 0.09 0.09 46 1 0.01 -0.03 -0.06 0.00 0.05 0.08 0.08 0.28 0.37 47 1 0.00 -0.07 -0.10 0.02 0.01 0.06 0.12 -0.22 0.02 48 1 0.01 0.07 0.02 0.01 -0.11 -0.04 0.16 -0.44 -0.20 58 59 60 A A A Frequencies -- 841.4258 865.1486 874.3226 Red. masses -- 1.4666 1.5008 1.4878 Frc consts -- 0.6118 0.6618 0.6701 IR Inten -- 49.8070 16.3953 17.9092 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.01 -0.02 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 9 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 8 7 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 9 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.13 -0.11 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.03 -0.02 0.07 0.02 -0.01 0.03 18 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.01 0.01 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.04 -0.10 -0.02 0.01 0.00 -0.01 22 6 0.00 0.00 0.00 -0.03 -0.09 -0.03 0.01 0.01 -0.01 23 6 0.00 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.04 0.02 -0.02 -0.01 0.01 25 6 0.00 0.00 0.00 -0.01 0.03 0.02 -0.01 -0.01 0.01 26 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 28 6 -0.04 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.05 0.09 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 31 6 -0.04 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.09 0.07 33 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.33 0.67 0.59 34 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 35 1 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 36 1 0.01 0.00 0.00 0.10 -0.05 0.11 0.04 -0.02 0.04 37 1 0.00 0.00 0.00 0.32 0.57 0.05 -0.01 -0.05 0.00 38 1 0.00 0.00 0.00 0.27 0.57 0.03 -0.03 -0.04 -0.02 39 1 0.00 0.00 0.00 -0.13 -0.18 -0.03 0.02 0.09 0.00 40 1 0.00 0.00 0.00 -0.10 -0.20 0.00 0.03 0.08 0.02 41 1 0.04 0.08 0.03 0.00 0.01 0.00 -0.02 0.01 0.00 42 1 -0.32 -0.56 -0.24 0.00 0.00 0.00 -0.01 -0.01 0.01 43 1 -0.32 -0.57 -0.24 0.00 0.00 0.00 0.01 -0.01 0.00 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.03 45 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 46 1 0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 0.01 0.00 47 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 48 1 0.00 0.03 0.01 0.00 -0.02 -0.01 0.01 0.01 0.01 61 62 63 A A A Frequencies -- 876.7488 885.1302 903.2171 Red. masses -- 2.3391 2.0677 3.9475 Frc consts -- 1.0594 0.9544 1.8974 IR Inten -- 18.6010 23.7609 16.2265 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.08 -0.01 0.02 -0.05 0.01 -0.01 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.05 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.12 -0.12 0.04 5 7 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.05 -0.04 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 7 7 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 8 7 -0.03 0.01 0.03 -0.04 -0.01 0.01 -0.02 0.00 0.01 9 7 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.02 11 6 -0.02 0.04 0.04 0.00 0.00 0.01 -0.01 0.00 0.05 12 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.16 0.17 0.04 13 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.05 0.05 -0.16 14 6 0.00 0.02 -0.02 0.00 0.01 -0.01 -0.04 -0.05 0.04 15 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.04 16 6 -0.03 0.00 0.02 -0.03 0.01 0.02 -0.03 -0.01 0.02 17 6 0.11 -0.08 0.17 0.08 -0.08 0.08 0.00 0.02 -0.06 18 6 0.05 -0.06 0.03 0.06 0.05 0.06 0.00 0.00 -0.01 19 6 -0.01 -0.01 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.03 0.04 0.01 -0.05 -0.12 0.00 0.00 0.00 0.00 21 6 0.04 0.00 -0.04 0.04 0.04 -0.02 0.00 0.00 0.00 22 6 0.03 0.02 -0.07 0.03 0.04 -0.05 0.00 0.00 0.00 23 6 0.03 0.03 0.01 -0.03 -0.08 0.00 0.00 0.00 0.00 24 6 -0.10 -0.05 0.03 0.00 0.10 0.03 0.00 0.00 0.00 25 6 -0.08 -0.06 0.04 0.01 0.09 0.04 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.07 -0.14 27 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.10 -0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.14 30 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.08 0.08 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 32 1 0.02 -0.03 -0.02 0.00 -0.01 0.00 0.09 -0.12 -0.14 33 1 0.10 -0.19 -0.17 0.01 -0.02 -0.02 0.04 -0.12 -0.05 34 1 -0.01 0.02 0.01 0.00 0.02 0.01 -0.10 0.07 0.10 35 1 0.02 0.04 -0.03 0.01 0.02 -0.03 -0.07 -0.06 0.08 36 1 0.23 -0.15 0.23 0.19 0.02 0.18 -0.03 0.04 -0.07 37 1 -0.03 -0.17 0.00 -0.08 -0.22 -0.01 0.01 0.01 0.00 38 1 -0.11 -0.13 -0.10 -0.15 -0.23 -0.08 0.02 0.02 0.01 39 1 0.16 0.55 0.02 -0.34 -0.54 -0.08 0.00 -0.02 0.00 40 1 0.20 0.47 0.10 -0.25 -0.47 -0.01 0.00 -0.01 0.00 41 1 0.01 0.03 0.01 0.01 0.03 0.01 -0.17 0.00 -0.06 42 1 0.00 0.01 0.01 0.00 0.00 0.01 -0.08 -0.05 0.14 43 1 0.01 0.00 0.00 0.01 0.00 0.00 0.17 -0.05 -0.07 44 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.22 0.26 0.48 45 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.18 -0.16 -0.03 46 1 0.00 0.01 0.03 0.00 0.00 0.00 0.06 0.11 -0.01 47 1 0.01 -0.01 0.01 0.00 0.00 0.01 0.03 -0.16 -0.20 48 1 0.00 -0.06 -0.03 0.00 -0.02 -0.01 0.08 0.20 0.10 64 65 66 A A A Frequencies -- 908.6568 913.9005 938.2198 Red. masses -- 1.3949 1.4085 5.0867 Frc consts -- 0.6786 0.6931 2.6381 IR Inten -- 28.4602 7.1296 4.3666 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.01 7 7 0.00 0.00 0.00 -0.01 0.03 0.02 -0.01 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.21 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.06 -0.12 -0.11 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.06 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.07 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.00 -0.06 17 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.14 -0.09 0.35 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.05 -0.06 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.06 0.00 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.02 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.02 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 31 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.00 -0.01 0.00 -0.35 0.68 0.60 0.00 0.01 0.00 33 1 0.01 0.00 0.00 0.05 -0.11 -0.09 -0.01 0.00 0.00 34 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 -0.04 0.00 35 1 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.06 -0.16 -0.06 36 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.16 -0.18 0.53 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.11 38 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.14 0.15 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.11 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.06 41 1 0.42 0.77 0.32 -0.01 0.01 0.00 0.02 0.05 0.01 42 1 0.10 0.19 0.09 0.00 0.00 0.01 0.01 0.03 0.03 43 1 -0.06 -0.14 -0.06 0.01 0.00 -0.01 0.00 -0.04 -0.03 44 1 0.00 -0.03 -0.04 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 46 1 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 -0.06 -0.15 47 1 0.00 -0.03 -0.04 0.00 -0.01 -0.01 -0.05 0.06 -0.08 48 1 0.01 0.03 0.01 0.00 0.01 0.01 -0.04 0.31 0.16 67 68 69 A A A Frequencies -- 960.1206 965.6243 983.7742 Red. masses -- 1.5054 2.1200 6.8938 Frc consts -- 0.8176 1.1647 3.9310 IR Inten -- 4.6031 18.2923 11.4569 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.05 0.01 0.04 0.00 0.00 0.00 4 8 0.03 -0.02 0.00 -0.05 0.05 0.00 -0.01 0.00 0.00 5 7 0.00 0.01 -0.01 0.01 0.00 0.02 0.04 -0.08 0.11 6 7 0.02 -0.01 0.02 -0.03 0.03 -0.05 -0.15 -0.17 0.11 7 7 -0.01 0.00 0.00 0.01 0.00 0.01 0.22 0.34 -0.25 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.03 -0.14 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.18 -0.03 0.13 12 6 -0.03 0.06 -0.05 0.07 -0.09 0.11 0.04 -0.01 0.01 13 6 -0.03 -0.02 -0.02 0.02 -0.02 0.02 0.02 0.04 0.01 14 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.03 15 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.04 -0.01 -0.01 -0.09 -0.01 -0.01 0.00 27 6 0.02 0.01 0.06 0.02 0.08 -0.09 0.00 0.00 0.01 28 6 -0.01 0.00 0.02 0.02 0.00 -0.03 0.00 0.00 0.00 29 6 -0.06 -0.05 -0.09 -0.01 -0.11 0.09 0.00 0.00 -0.01 30 6 0.03 0.10 0.02 0.06 0.03 0.04 0.00 0.00 0.00 31 6 0.00 -0.03 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 32 1 0.01 0.04 -0.02 -0.02 -0.07 0.04 -0.39 -0.25 0.03 33 1 -0.02 -0.02 0.01 0.02 0.04 -0.02 -0.22 -0.38 0.31 34 1 0.03 -0.01 0.01 -0.04 0.02 -0.01 0.00 0.02 0.01 35 1 0.01 0.01 -0.01 0.02 0.03 0.01 0.00 0.03 0.05 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.09 -0.17 0.01 -0.08 -0.14 -0.24 -0.02 -0.03 -0.01 42 1 0.30 0.52 0.16 0.17 0.31 0.27 0.01 0.03 0.01 43 1 -0.36 -0.51 -0.15 -0.05 -0.36 -0.31 -0.02 -0.03 0.00 44 1 -0.11 0.07 0.21 0.22 -0.08 -0.36 0.07 0.03 0.02 45 1 0.17 -0.11 -0.08 -0.31 0.25 0.18 -0.01 -0.06 -0.01 46 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 47 1 0.00 0.02 0.03 0.00 -0.01 0.00 0.01 -0.05 -0.03 48 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.04 -0.02 70 71 72 A A A Frequencies -- 997.3910 1004.6061 1011.8762 Red. masses -- 1.3465 2.8023 1.3510 Frc consts -- 0.7892 1.6663 0.8150 IR Inten -- 0.0272 2.8203 0.6015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 8 7 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.12 0.12 0.04 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.06 0.12 0.18 0.00 0.00 0.01 15 6 0.00 -0.01 -0.01 -0.06 -0.15 -0.13 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.06 -0.02 0.07 0.00 0.00 0.00 17 6 0.00 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 -0.02 0.03 -0.06 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.01 0.02 0.00 -0.03 0.01 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 22 6 0.06 0.11 0.02 -0.01 -0.01 0.05 0.01 0.02 0.00 23 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.01 0.02 0.00 0.04 -0.01 -0.02 -0.05 -0.10 -0.01 25 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.06 0.11 0.01 26 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.03 0.01 0.02 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.04 0.01 0.01 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 -0.09 0.06 0.01 0.01 0.00 0.00 35 1 0.01 0.02 0.03 0.19 0.37 0.40 0.01 0.01 0.01 36 1 0.01 0.01 0.00 0.08 -0.01 0.07 0.01 0.01 0.01 37 1 0.29 0.58 0.03 -0.04 -0.08 0.02 0.06 0.12 0.01 38 1 -0.31 -0.63 -0.05 0.04 0.06 0.06 -0.05 -0.12 -0.01 39 1 -0.06 -0.13 -0.02 0.03 -0.05 -0.01 0.29 0.58 0.07 40 1 0.07 0.13 0.01 0.02 0.02 0.00 -0.30 -0.64 -0.06 41 1 0.00 0.00 0.00 -0.06 -0.09 0.00 0.00 0.00 -0.01 42 1 0.00 0.00 0.00 0.02 0.04 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.04 -0.03 0.03 0.00 0.00 -0.01 44 1 -0.01 -0.01 0.00 -0.13 -0.12 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.01 0.00 -0.02 -0.17 -0.08 0.01 -0.01 -0.01 46 1 0.00 0.01 0.01 0.07 0.08 0.09 0.00 0.00 0.00 47 1 0.01 -0.02 -0.01 0.11 -0.41 -0.21 0.00 -0.01 0.00 48 1 0.01 -0.02 -0.01 0.16 -0.28 -0.17 0.00 -0.01 -0.01 73 74 75 A A A Frequencies -- 1033.8166 1044.9301 1046.3000 Red. masses -- 2.6294 2.0888 2.8373 Frc consts -- 1.6558 1.3438 1.8300 IR Inten -- 14.3750 10.9564 9.3014 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.03 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.04 -0.03 0.01 0.05 -0.04 0.00 -0.02 0.01 0.00 5 7 0.00 -0.05 0.02 -0.02 -0.01 -0.01 0.00 0.01 0.00 6 7 -0.06 0.08 -0.12 0.00 0.01 -0.01 0.01 -0.01 0.02 7 7 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.06 -0.01 -0.01 0.01 0.01 -0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.02 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.03 0.04 0.00 -0.02 0.03 0.00 0.01 -0.01 12 6 0.03 -0.04 0.09 -0.02 -0.03 -0.07 -0.01 0.01 0.00 13 6 0.09 0.15 -0.10 0.01 0.15 0.10 0.01 -0.03 0.00 14 6 -0.06 -0.01 -0.02 -0.11 0.07 0.02 0.03 0.00 0.02 15 6 -0.01 -0.03 0.06 0.10 -0.02 -0.05 -0.03 -0.01 0.00 16 6 0.01 -0.01 -0.03 -0.04 -0.01 0.06 0.00 0.00 -0.02 17 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 0.00 0.02 18 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 21 6 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.13 0.05 0.14 22 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.10 -0.03 -0.17 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.03 24 6 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.13 0.05 0.14 25 6 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.09 -0.03 -0.17 26 6 -0.04 -0.01 -0.05 -0.01 -0.04 0.00 0.01 0.00 0.01 27 6 0.02 -0.04 0.12 0.00 0.03 -0.04 0.00 0.00 -0.01 28 6 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 29 6 -0.02 0.06 -0.12 0.00 -0.03 0.04 0.00 0.00 0.01 30 6 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 32 1 -0.04 -0.14 0.13 0.01 0.00 0.01 0.01 0.03 -0.02 33 1 0.00 -0.05 0.04 0.01 -0.02 0.03 0.01 0.01 -0.01 34 1 -0.21 0.11 0.04 0.12 -0.06 0.00 -0.01 0.01 0.00 35 1 -0.20 -0.22 -0.09 -0.33 -0.29 -0.18 0.10 0.11 0.06 36 1 -0.04 0.02 -0.02 -0.07 0.03 -0.03 -0.07 0.01 0.00 37 1 0.00 0.01 0.02 0.00 0.01 0.05 -0.03 -0.02 0.44 38 1 0.02 -0.01 -0.03 0.05 -0.02 -0.02 0.37 -0.17 -0.13 39 1 -0.01 0.02 0.04 -0.02 -0.01 0.05 -0.05 -0.04 0.42 40 1 0.01 -0.03 -0.01 0.06 -0.01 -0.01 0.40 -0.15 -0.12 41 1 -0.18 -0.16 0.31 0.03 -0.03 -0.17 0.01 0.01 -0.02 42 1 -0.07 0.13 -0.11 0.03 -0.02 0.05 0.02 -0.01 0.00 43 1 -0.16 -0.07 0.29 0.05 0.00 -0.13 0.01 0.01 -0.02 44 1 0.16 0.02 -0.19 -0.12 -0.14 -0.01 -0.02 -0.01 0.02 45 1 -0.29 0.00 0.06 0.04 -0.15 -0.10 0.03 0.01 0.00 46 1 0.02 -0.05 -0.18 -0.14 -0.40 -0.20 0.04 0.08 0.03 47 1 -0.04 -0.04 -0.19 -0.13 0.37 0.25 0.03 -0.12 -0.09 48 1 -0.02 0.32 0.17 -0.25 -0.13 -0.08 0.06 0.04 0.02 76 77 78 A A A Frequencies -- 1062.4888 1081.4438 1106.3188 Red. masses -- 3.4859 2.2043 2.2948 Frc consts -- 2.3185 1.5189 1.6549 IR Inten -- 70.3470 38.2515 56.9426 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.05 -0.02 0.02 0.01 -0.01 0.00 5 7 0.02 0.02 -0.06 0.02 0.01 0.01 0.00 0.00 0.00 6 7 0.11 -0.15 0.24 0.01 -0.02 0.03 0.00 0.01 -0.01 7 7 -0.03 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.01 0.02 -0.13 -0.01 0.12 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.16 -0.17 0.00 0.04 -0.05 0.00 -0.01 0.01 12 6 -0.06 -0.08 0.05 0.01 -0.02 0.06 0.00 -0.01 -0.02 13 6 0.09 0.12 0.01 -0.09 -0.03 -0.08 0.02 0.09 0.04 14 6 -0.03 0.02 -0.01 0.00 -0.02 0.05 -0.02 -0.06 -0.03 15 6 -0.01 -0.04 0.04 0.05 0.06 -0.09 -0.02 0.03 0.02 16 6 0.02 0.00 -0.03 -0.05 -0.01 0.11 0.12 0.01 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 0.01 -0.06 18 6 0.01 -0.01 0.02 -0.02 0.02 -0.06 -0.05 0.03 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.05 0.03 -0.04 -0.08 0.05 -0.07 21 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 0.01 0.02 22 6 -0.01 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.04 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 0.00 -0.01 0.02 -0.01 0.01 0.05 -0.03 0.00 25 6 -0.01 0.00 0.01 0.02 0.00 -0.03 0.01 0.00 -0.04 26 6 -0.03 -0.03 -0.03 -0.02 0.07 -0.09 0.00 -0.04 0.03 27 6 0.01 0.00 0.03 0.05 -0.05 0.05 -0.01 0.02 -0.02 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.02 -0.02 0.04 -0.06 0.01 -0.01 0.02 30 6 0.01 -0.01 0.01 0.04 -0.05 0.05 -0.02 0.02 -0.02 31 6 0.00 0.01 0.00 -0.03 0.02 0.00 0.01 -0.01 0.01 32 1 0.07 0.28 -0.27 0.00 0.02 -0.03 0.00 -0.01 0.01 33 1 0.21 0.34 -0.28 0.05 0.09 -0.08 0.00 -0.01 0.01 34 1 -0.09 0.04 0.01 -0.04 0.02 0.02 0.04 -0.05 -0.02 35 1 -0.12 -0.11 -0.06 -0.05 -0.04 0.15 -0.19 -0.21 0.17 36 1 -0.05 0.02 -0.02 0.20 -0.08 0.08 0.69 -0.25 0.24 37 1 0.00 0.01 -0.05 0.00 -0.03 0.12 0.03 -0.07 0.23 38 1 -0.04 0.02 -0.01 0.07 -0.03 0.03 0.04 -0.02 0.05 39 1 -0.01 0.01 -0.03 0.04 -0.03 0.07 0.09 -0.06 0.12 40 1 -0.05 0.01 0.01 0.10 -0.05 -0.02 0.09 -0.04 -0.04 41 1 -0.08 -0.08 0.07 -0.08 -0.04 0.29 0.05 0.00 -0.15 42 1 -0.02 0.05 -0.01 -0.25 0.15 -0.05 0.12 -0.07 0.01 43 1 -0.04 -0.03 0.06 -0.01 -0.05 0.14 -0.01 0.02 -0.04 44 1 -0.13 -0.27 -0.20 0.12 0.09 -0.04 -0.03 -0.07 -0.03 45 1 -0.22 -0.01 0.06 -0.15 0.08 0.07 0.00 -0.06 -0.04 46 1 0.03 -0.03 -0.14 -0.10 -0.07 0.18 0.01 0.10 0.09 47 1 -0.03 -0.08 -0.19 0.01 0.23 0.36 0.01 -0.02 0.01 48 1 0.00 0.23 0.12 -0.08 -0.44 -0.24 0.04 0.02 0.02 79 80 81 A A A Frequencies -- 1128.7960 1138.6081 1157.0534 Red. masses -- 1.7116 2.3074 1.8316 Frc consts -- 1.2849 1.7625 1.4447 IR Inten -- 24.3220 15.0505 20.2037 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 9 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.01 -0.01 0.02 0.01 0.01 -0.05 0.03 -0.01 5 7 0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 7 0.04 -0.01 0.00 0.00 -0.02 0.07 0.07 -0.02 0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 -0.02 0.02 12 6 -0.01 0.01 0.05 0.00 0.01 0.03 -0.01 0.02 0.00 13 6 0.07 -0.01 -0.09 -0.08 -0.12 -0.06 0.11 -0.02 0.02 14 6 -0.01 -0.04 -0.01 -0.02 0.22 0.01 -0.02 -0.04 -0.07 15 6 0.01 0.05 -0.01 0.06 -0.13 0.03 -0.02 0.04 0.02 16 6 -0.06 -0.01 0.09 -0.01 -0.05 0.01 -0.08 -0.01 0.10 17 6 -0.01 0.00 0.00 0.02 0.01 -0.05 -0.01 0.01 -0.03 18 6 0.00 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 6 -0.01 0.01 -0.01 -0.04 0.02 -0.02 -0.04 0.02 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.03 0.01 22 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.05 23 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.03 24 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.06 -0.03 0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.06 26 6 0.03 -0.03 0.03 0.02 0.02 0.00 0.00 -0.01 0.00 27 6 -0.07 0.05 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.02 28 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.05 -0.03 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 30 6 -0.07 0.04 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 31 6 0.05 -0.03 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 32 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.02 33 1 0.03 0.05 -0.04 0.03 0.04 -0.03 -0.06 -0.07 0.05 34 1 -0.17 0.09 0.01 0.06 -0.01 0.00 -0.06 0.04 -0.01 35 1 0.01 -0.03 -0.08 0.09 0.29 -0.22 0.13 0.05 -0.35 36 1 -0.02 0.00 -0.01 0.32 -0.09 0.10 0.14 -0.06 0.04 37 1 0.00 0.00 0.01 0.05 -0.04 0.14 0.17 -0.10 0.32 38 1 0.02 -0.01 0.01 -0.06 0.03 -0.01 -0.32 0.16 -0.10 39 1 0.01 0.00 0.00 0.07 -0.05 0.11 0.18 -0.12 0.35 40 1 0.03 -0.02 0.00 -0.01 0.01 -0.03 -0.30 0.16 -0.11 41 1 -0.02 0.06 -0.11 -0.01 0.04 0.03 -0.05 -0.03 0.09 42 1 0.67 -0.36 -0.04 0.12 -0.07 -0.01 -0.22 0.12 0.02 43 1 -0.29 0.01 0.36 -0.07 0.00 0.11 0.10 0.01 -0.16 44 1 0.05 0.06 -0.02 0.10 0.15 0.06 -0.11 -0.12 -0.02 45 1 -0.11 -0.04 0.02 -0.05 0.02 0.03 0.11 0.08 0.03 46 1 -0.03 0.01 0.09 0.02 -0.32 -0.44 0.01 0.08 0.04 47 1 0.01 0.07 0.11 -0.10 0.03 -0.23 0.02 -0.02 -0.01 48 1 -0.02 -0.13 -0.07 -0.12 0.31 0.15 0.02 0.01 0.01 82 83 84 A A A Frequencies -- 1160.7942 1173.7788 1188.7502 Red. masses -- 1.6899 1.6443 1.8357 Frc consts -- 1.3416 1.3348 1.5283 IR Inten -- 3.6961 48.5788 31.5706 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.04 -0.01 -0.02 0.00 0.00 0.00 4 8 -0.04 0.02 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 5 7 0.00 0.01 -0.02 0.03 -0.03 0.05 -0.05 -0.03 0.01 6 7 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.03 0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.08 8 7 0.04 -0.03 0.06 0.02 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.10 0.07 -0.14 11 6 0.00 -0.01 0.02 0.00 0.04 -0.05 0.08 -0.04 0.10 12 6 -0.01 0.02 0.00 0.00 -0.01 0.03 0.04 0.02 0.00 13 6 0.08 -0.02 0.01 -0.01 0.03 -0.10 0.01 -0.01 0.00 14 6 -0.02 0.00 -0.07 0.02 0.00 0.00 -0.01 -0.01 0.00 15 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 -0.02 0.08 -0.03 -0.01 0.03 0.00 0.00 0.00 17 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 -0.01 -0.04 0.13 0.00 0.00 0.00 27 6 0.00 0.00 0.02 -0.02 0.00 0.03 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.05 0.01 0.04 0.00 0.00 0.00 29 6 -0.01 0.01 0.00 -0.04 0.01 0.03 0.00 0.00 0.00 30 6 0.01 0.00 -0.01 0.02 0.01 -0.05 0.00 0.00 0.00 31 6 0.00 0.00 -0.01 0.02 -0.02 0.02 -0.01 0.00 0.00 32 1 0.01 0.02 -0.01 -0.04 -0.07 0.04 0.04 0.46 -0.49 33 1 -0.04 -0.05 0.03 0.12 0.15 -0.10 0.57 0.35 -0.08 34 1 -0.02 0.02 -0.01 -0.20 0.10 0.03 0.00 0.00 0.00 35 1 0.11 0.07 -0.34 0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.14 -0.03 0.05 -0.03 0.01 -0.01 0.01 0.00 0.00 37 1 -0.15 0.08 -0.24 0.01 0.00 0.02 0.00 0.00 0.00 38 1 0.35 -0.18 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 -0.14 0.10 -0.34 0.01 0.00 0.01 0.00 0.00 0.00 40 1 0.44 -0.22 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 41 1 -0.04 -0.02 0.07 0.25 0.04 -0.40 0.01 0.00 -0.01 42 1 -0.18 0.10 0.01 -0.21 0.10 0.05 0.00 0.00 0.00 43 1 0.09 0.01 -0.14 0.27 0.05 -0.48 0.00 0.00 -0.01 44 1 -0.08 -0.08 -0.02 0.19 0.26 0.06 0.07 0.06 0.01 45 1 0.08 0.06 0.03 -0.27 -0.26 -0.09 0.07 0.06 0.02 46 1 0.01 0.03 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 47 1 0.00 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.01 0.01 48 1 0.00 0.08 0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1208.7934 1219.8641 1231.0661 Red. masses -- 2.2178 1.3132 1.7971 Frc consts -- 1.9093 1.1513 1.6047 IR Inten -- 9.1637 5.0395 111.1185 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.02 3 9 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.01 0.02 4 8 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 5 7 -0.02 0.03 -0.06 0.00 0.00 0.00 0.02 -0.03 0.04 6 7 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 7 7 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 8 7 -0.05 0.02 -0.02 0.00 0.00 0.01 -0.02 0.01 -0.01 9 7 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 10 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.03 -0.03 12 6 -0.02 0.04 0.06 0.00 0.00 0.00 -0.01 0.02 0.01 13 6 0.14 -0.11 -0.13 0.00 0.00 0.00 0.06 -0.03 0.01 14 6 -0.09 0.02 0.09 0.00 0.00 0.00 -0.04 -0.02 0.03 15 6 0.08 -0.01 -0.03 0.00 0.00 0.00 0.03 0.01 -0.01 16 6 0.06 0.01 -0.06 0.00 0.00 0.00 0.03 0.01 -0.03 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.02 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.03 -0.02 -0.01 0.00 0.00 -0.01 23 6 0.00 0.00 0.00 -0.09 0.05 -0.08 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 26 6 0.01 -0.01 0.05 0.00 0.00 0.00 0.09 -0.05 0.01 27 6 -0.02 0.00 0.03 0.00 0.00 0.00 -0.05 0.03 -0.02 28 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.06 -0.01 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 30 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.03 -0.04 31 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.11 -0.05 -0.03 32 1 0.06 0.11 -0.08 0.00 -0.01 0.00 -0.06 -0.11 0.09 33 1 -0.18 -0.19 0.10 0.01 0.01 0.00 0.14 0.15 -0.09 34 1 -0.28 0.14 0.01 0.01 -0.01 0.00 0.13 -0.05 -0.02 35 1 -0.21 -0.04 0.36 0.01 0.01 -0.01 -0.02 0.04 0.11 36 1 0.01 -0.01 0.01 0.08 -0.03 0.04 0.03 -0.02 0.02 37 1 -0.01 0.01 -0.04 -0.08 0.06 -0.35 0.00 0.00 0.00 38 1 0.02 -0.01 0.00 0.55 -0.28 0.07 -0.03 0.02 -0.01 39 1 -0.01 0.01 -0.01 0.15 -0.13 0.54 -0.02 0.01 -0.03 40 1 -0.04 0.01 0.00 -0.30 0.15 0.00 0.01 0.00 0.00 41 1 0.05 0.02 -0.08 -0.01 0.00 0.01 -0.44 -0.01 0.62 42 1 -0.07 0.04 0.00 -0.01 0.00 0.00 -0.22 0.11 0.04 43 1 0.13 0.03 -0.23 0.00 0.00 0.00 0.04 0.04 -0.15 44 1 -0.18 -0.23 -0.11 0.01 0.01 0.00 0.07 0.16 0.08 45 1 0.18 0.33 0.18 -0.01 -0.01 -0.01 -0.12 -0.28 -0.10 46 1 -0.08 -0.25 -0.06 0.00 0.00 0.00 -0.04 -0.08 0.00 47 1 -0.04 0.19 0.14 0.00 0.00 0.00 0.00 0.07 0.06 48 1 -0.14 -0.10 -0.06 0.00 0.00 0.00 -0.05 -0.04 -0.02 88 89 90 A A A Frequencies -- 1243.0045 1250.8889 1254.5544 Red. masses -- 2.8054 1.9628 1.8896 Frc consts -- 2.5539 1.8096 1.7523 IR Inten -- 11.6806 16.1262 15.7093 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 9 -0.01 0.00 0.01 0.04 -0.01 -0.02 -0.03 0.01 0.02 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.01 0.00 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 5 7 0.00 0.01 -0.01 -0.01 -0.04 0.02 0.03 0.04 -0.02 6 7 0.00 0.00 0.00 0.03 0.02 0.00 -0.05 -0.02 -0.01 7 7 0.01 0.00 0.01 -0.04 0.01 -0.04 0.05 -0.02 0.05 8 7 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.02 0.01 -0.03 9 7 -0.06 0.04 -0.06 -0.03 0.01 -0.02 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.03 0.01 13 6 -0.02 0.01 -0.01 0.08 -0.04 0.04 -0.07 0.05 -0.02 14 6 0.00 0.01 -0.02 -0.03 -0.02 0.01 0.04 0.00 0.01 15 6 0.00 0.00 0.01 0.02 0.01 0.00 -0.02 0.00 0.00 16 6 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.00 0.01 17 6 0.08 -0.04 0.04 -0.06 0.03 -0.04 -0.08 0.03 -0.04 18 6 0.05 0.00 -0.02 -0.05 0.01 0.01 -0.05 0.01 0.00 19 6 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 20 6 -0.07 0.04 -0.08 0.07 -0.04 0.08 0.08 -0.04 0.09 21 6 -0.10 0.05 -0.02 -0.03 0.02 -0.01 -0.01 0.01 -0.01 22 6 0.05 -0.03 0.07 0.02 -0.01 -0.02 0.01 0.00 -0.03 23 6 0.19 -0.11 0.16 0.07 -0.04 0.07 0.04 -0.02 0.05 24 6 0.07 -0.04 0.06 -0.02 0.01 0.01 -0.03 0.01 0.01 25 6 -0.06 0.04 -0.10 0.01 0.00 -0.02 0.02 -0.01 -0.01 26 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 -0.01 0.02 27 6 -0.01 0.01 0.00 0.03 -0.02 0.01 -0.02 0.02 -0.01 28 6 0.01 0.00 -0.01 -0.03 0.01 0.01 0.02 -0.01 0.00 29 6 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.03 30 6 0.00 0.01 -0.01 0.00 -0.01 0.04 0.01 0.01 -0.03 31 6 0.03 -0.01 -0.01 -0.10 0.04 0.04 0.08 -0.03 -0.04 32 1 0.02 0.04 -0.04 -0.11 -0.27 0.24 0.13 0.32 -0.28 33 1 -0.04 -0.04 0.02 0.29 0.25 -0.12 -0.33 -0.27 0.12 34 1 -0.01 -0.01 -0.01 0.09 -0.04 -0.02 -0.12 0.06 0.02 35 1 -0.03 -0.02 0.01 0.03 0.06 -0.02 0.05 0.00 -0.05 36 1 -0.40 0.17 -0.19 0.43 -0.17 0.21 0.45 -0.18 0.23 37 1 -0.23 0.14 -0.37 -0.15 0.09 -0.35 -0.11 0.06 -0.28 38 1 0.14 -0.08 0.10 -0.04 0.03 -0.03 -0.05 0.04 -0.04 39 1 0.12 -0.07 0.14 -0.07 0.05 -0.14 -0.08 0.06 -0.15 40 1 -0.46 0.24 -0.17 -0.25 0.13 -0.06 -0.19 0.09 -0.04 41 1 -0.06 0.00 0.07 0.09 -0.02 -0.09 -0.04 0.02 0.01 42 1 -0.04 0.02 0.01 0.13 -0.06 -0.04 -0.13 0.06 0.04 43 1 0.00 0.01 -0.02 0.03 -0.01 -0.02 -0.05 0.00 0.08 44 1 -0.01 -0.04 -0.03 0.02 0.10 0.09 0.00 -0.05 -0.07 45 1 0.02 0.04 0.02 -0.01 -0.09 -0.05 -0.04 0.01 0.02 46 1 0.01 0.01 -0.01 -0.03 -0.05 0.00 0.02 0.06 0.03 47 1 0.00 -0.01 -0.02 0.00 0.04 0.04 0.01 -0.04 -0.01 48 1 0.01 0.02 0.01 -0.04 -0.03 -0.01 0.04 0.00 0.00 91 92 93 A A A Frequencies -- 1264.2240 1283.4186 1329.3550 Red. masses -- 1.9557 1.5837 6.2664 Frc consts -- 1.8417 1.5369 6.5246 IR Inten -- 24.5738 35.0877 8.7832 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.05 0.01 0.03 0.02 0.00 -0.02 0.08 -0.02 -0.06 3 9 0.00 0.00 0.00 0.01 -0.01 0.00 -0.15 0.05 0.09 4 8 0.04 -0.02 0.00 0.03 -0.01 0.00 0.03 0.00 -0.02 5 7 -0.10 -0.01 -0.04 -0.04 0.01 -0.03 -0.03 0.00 -0.01 6 7 0.09 0.01 0.03 0.02 0.00 0.01 0.00 -0.01 0.01 7 7 -0.05 0.03 -0.06 0.00 0.01 -0.01 0.00 0.01 -0.01 8 7 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.02 0.01 0.00 0.01 0.02 0.00 0.01 11 6 0.00 -0.05 0.07 0.00 -0.02 0.02 0.00 -0.01 0.00 12 6 0.05 0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 -0.01 13 6 -0.07 0.04 -0.05 -0.08 0.04 -0.03 0.00 0.00 -0.05 14 6 0.03 0.01 0.00 0.05 0.03 -0.01 0.02 0.03 0.00 15 6 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.01 16 6 -0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.01 0.00 0.00 17 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 18 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.03 0.04 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 26 6 -0.01 0.00 0.02 0.05 -0.03 0.01 -0.10 -0.03 0.22 27 6 -0.03 0.02 -0.01 0.01 0.00 -0.02 0.08 -0.02 -0.05 28 6 0.03 -0.02 0.02 -0.04 0.04 -0.03 0.37 -0.15 -0.15 29 6 -0.01 -0.01 0.04 -0.03 0.03 -0.02 0.12 -0.02 -0.12 30 6 0.02 0.01 -0.04 -0.04 0.01 0.02 -0.17 0.12 -0.06 31 6 0.11 -0.04 -0.06 -0.02 -0.04 0.12 -0.16 0.01 0.19 32 1 -0.13 -0.35 0.31 0.00 -0.02 0.02 0.04 0.04 -0.03 33 1 0.37 0.25 -0.08 0.02 -0.01 0.02 0.00 0.01 0.01 34 1 -0.25 0.12 0.03 -0.03 0.01 0.00 -0.40 0.20 0.03 35 1 0.00 -0.04 -0.02 -0.07 -0.15 -0.03 -0.10 -0.14 -0.02 36 1 0.06 -0.02 0.03 0.04 -0.01 0.03 0.03 0.00 -0.01 37 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.01 -0.08 38 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.00 39 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.04 -0.03 0.07 40 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.12 -0.06 0.00 41 1 0.02 0.03 -0.09 -0.26 -0.03 0.42 0.10 -0.03 -0.04 42 1 -0.21 0.10 0.05 0.40 -0.20 -0.06 -0.31 0.23 -0.12 43 1 -0.11 -0.02 0.18 0.30 0.06 -0.55 -0.26 0.13 0.04 44 1 -0.08 -0.21 -0.13 -0.01 -0.07 -0.05 0.06 0.08 0.06 45 1 0.23 0.37 0.14 0.06 0.20 0.08 -0.03 0.07 0.02 46 1 0.02 0.05 0.02 0.03 0.08 0.01 0.01 0.04 0.01 47 1 0.00 -0.03 -0.02 0.01 -0.07 -0.04 0.00 -0.02 0.01 48 1 0.03 0.00 0.00 0.06 0.01 0.00 0.04 0.01 0.00 94 95 96 A A A Frequencies -- 1333.2962 1338.2888 1342.5271 Red. masses -- 4.0734 1.9453 2.4126 Frc consts -- 4.2664 2.0528 2.5620 IR Inten -- 15.1561 14.6835 38.2050 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 9 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 4 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 5 7 0.01 0.00 0.00 -0.08 -0.02 -0.02 0.08 0.04 0.01 6 7 0.01 0.00 0.00 -0.07 -0.04 0.01 0.10 0.05 0.00 7 7 0.00 -0.01 0.01 -0.02 0.06 -0.08 0.04 -0.07 0.10 8 7 -0.01 -0.03 0.09 0.00 0.00 0.01 0.00 0.00 0.01 9 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.12 -0.02 0.09 -0.15 0.02 -0.11 11 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.01 -0.02 12 6 0.00 0.01 0.01 0.03 -0.03 -0.02 -0.04 -0.02 -0.02 13 6 0.01 -0.02 -0.03 0.00 0.06 0.03 -0.03 0.05 0.02 14 6 0.03 0.05 -0.01 -0.07 -0.09 -0.05 -0.06 -0.07 -0.05 15 6 -0.02 0.00 0.00 0.05 -0.01 0.02 0.05 -0.01 0.02 16 6 0.01 -0.02 0.03 0.01 0.01 0.00 0.00 0.01 0.00 17 6 -0.09 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.05 0.05 -0.16 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.23 -0.10 -0.20 0.03 -0.01 -0.04 0.01 0.00 -0.02 21 6 0.01 -0.02 0.14 0.00 0.00 0.02 0.00 0.00 0.01 22 6 -0.14 0.07 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 23 6 0.09 -0.03 -0.14 0.01 0.00 -0.02 0.01 0.00 -0.01 24 6 -0.01 -0.01 0.15 0.00 0.00 0.02 0.00 0.00 0.02 25 6 -0.09 0.04 0.04 -0.02 0.01 0.00 -0.01 0.01 0.00 26 6 0.00 -0.02 0.04 -0.03 0.01 -0.01 -0.06 0.03 0.00 27 6 0.00 0.00 0.01 0.02 0.00 -0.02 0.04 0.00 -0.06 28 6 0.06 -0.02 -0.03 0.01 -0.01 0.01 0.03 -0.03 0.03 29 6 0.04 -0.01 -0.02 -0.02 0.01 0.00 -0.05 0.03 -0.01 30 6 -0.03 0.02 0.00 0.01 0.00 -0.01 0.01 0.01 -0.03 31 6 -0.03 0.01 0.01 0.01 -0.02 0.03 0.02 -0.04 0.07 32 1 -0.03 -0.03 0.02 0.24 0.25 -0.15 -0.31 -0.33 0.19 33 1 -0.01 0.00 0.00 0.09 0.05 -0.01 -0.15 -0.10 0.03 34 1 0.08 -0.05 -0.02 -0.15 0.07 0.02 -0.21 0.10 0.02 35 1 -0.16 -0.23 -0.09 0.34 0.60 0.27 0.30 0.53 0.24 36 1 -0.05 -0.01 0.05 -0.01 -0.01 0.00 0.00 -0.01 0.00 37 1 0.08 -0.07 0.37 0.01 -0.01 0.06 0.01 -0.01 0.03 38 1 0.16 -0.09 0.04 0.03 -0.02 0.01 0.02 -0.01 0.01 39 1 -0.17 0.12 -0.31 -0.02 0.01 -0.04 -0.01 0.01 -0.02 40 1 -0.46 0.22 -0.01 -0.05 0.02 0.00 -0.02 0.01 0.00 41 1 0.04 0.00 -0.06 -0.03 -0.01 0.04 -0.04 -0.01 0.06 42 1 -0.11 0.07 -0.01 0.07 -0.03 -0.01 0.12 -0.05 -0.02 43 1 -0.06 0.02 0.04 0.02 0.00 -0.04 0.02 0.01 -0.06 44 1 -0.03 -0.04 -0.02 0.19 0.23 0.11 -0.13 -0.15 -0.02 45 1 -0.01 -0.02 0.00 0.01 0.09 0.02 0.01 0.04 0.01 46 1 0.01 0.04 -0.02 -0.01 -0.11 -0.05 0.00 -0.09 -0.04 47 1 0.01 -0.06 -0.04 -0.06 0.15 0.02 -0.06 0.14 0.02 48 1 0.06 -0.02 -0.01 -0.13 0.08 0.05 -0.11 0.08 0.05 97 98 99 A A A Frequencies -- 1346.3737 1354.7089 1380.5364 Red. masses -- 1.6710 5.7506 2.8020 Frc consts -- 1.7847 6.2180 3.1465 IR Inten -- 5.5822 5.1025 8.4071 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.03 -0.01 -0.02 0.02 -0.01 -0.02 5 7 0.00 0.00 0.00 -0.02 0.02 -0.03 0.05 -0.01 0.03 6 7 0.00 0.00 0.00 0.06 0.02 0.02 -0.02 0.00 -0.02 7 7 0.00 0.00 0.00 0.03 -0.02 0.04 -0.03 0.00 -0.01 8 7 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.10 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.01 -0.04 0.00 -0.01 0.01 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 12 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.02 -0.01 -0.02 13 6 0.00 0.00 0.00 -0.07 0.08 -0.01 -0.02 0.00 0.02 14 6 0.00 0.00 -0.01 -0.02 -0.05 -0.07 -0.02 -0.02 0.12 15 6 0.00 0.00 0.00 0.04 -0.02 0.02 -0.01 0.01 -0.04 16 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.03 0.01 -0.06 17 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.05 0.01 -0.05 18 6 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.06 -0.07 0.25 19 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.12 21 6 -0.02 0.02 -0.09 0.00 0.00 0.00 0.01 -0.01 0.00 22 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.08 0.04 0.01 23 6 -0.12 0.04 0.15 0.00 0.00 -0.01 0.02 -0.01 -0.01 24 6 0.01 0.00 -0.04 0.00 0.00 0.00 0.06 -0.04 0.08 25 6 0.09 -0.04 0.01 0.00 0.00 0.00 -0.07 0.03 -0.02 26 6 0.00 0.00 0.00 0.20 -0.15 0.07 0.01 0.00 0.00 27 6 0.00 0.00 0.00 -0.09 -0.04 0.21 0.01 -0.01 0.01 28 6 0.00 0.00 0.00 -0.06 0.14 -0.25 -0.02 0.02 -0.04 29 6 0.00 0.00 0.00 0.20 -0.12 0.01 0.00 0.00 0.01 30 6 0.00 0.00 0.00 -0.11 -0.02 0.19 0.00 -0.01 0.03 31 6 0.00 0.00 0.00 -0.11 0.15 -0.21 0.00 0.01 -0.02 32 1 0.00 0.00 0.00 -0.10 -0.11 0.06 0.01 0.02 -0.01 33 1 0.00 0.00 0.00 -0.10 -0.08 0.04 0.04 0.03 -0.01 34 1 0.00 -0.01 0.00 -0.24 0.12 0.01 -0.35 0.18 0.03 35 1 0.00 0.02 0.03 0.20 0.41 0.37 0.20 0.02 -0.54 36 1 -0.07 0.02 -0.02 0.00 0.00 0.00 0.18 -0.05 0.01 37 1 0.17 -0.12 0.46 -0.02 0.01 -0.05 0.07 -0.05 0.18 38 1 0.41 -0.20 0.04 -0.04 0.02 -0.01 0.36 -0.19 0.08 39 1 -0.13 0.11 -0.46 0.01 -0.01 0.04 -0.02 0.03 -0.20 40 1 -0.43 0.21 -0.08 0.04 -0.02 0.01 0.01 0.00 -0.02 41 1 0.00 0.00 0.00 0.07 -0.03 -0.06 -0.02 -0.01 0.06 42 1 0.00 0.00 0.00 -0.14 0.06 0.04 0.07 -0.04 0.01 43 1 0.00 0.00 0.00 0.05 0.00 -0.08 0.04 -0.01 -0.03 44 1 0.00 0.00 0.00 0.04 0.01 0.00 -0.08 -0.07 0.02 45 1 0.00 0.00 0.00 -0.01 0.11 0.04 0.04 0.05 0.01 46 1 0.00 -0.01 -0.01 0.03 -0.04 -0.06 -0.05 0.01 0.13 47 1 0.00 0.01 0.00 -0.07 0.13 -0.01 0.05 -0.05 0.09 48 1 0.00 0.01 0.01 -0.07 0.09 0.06 0.00 -0.04 -0.05 100 101 102 A A A Frequencies -- 1384.7517 1400.7592 1407.7175 Red. masses -- 2.2232 1.7765 1.9545 Frc consts -- 2.5118 2.0538 2.2821 IR Inten -- 1.3272 9.7997 32.4072 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 9 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 5 7 0.17 -0.01 0.09 0.10 0.01 0.08 0.01 0.00 0.01 6 7 -0.09 0.00 -0.06 -0.03 0.00 -0.02 0.00 0.00 0.00 7 7 -0.13 -0.01 -0.06 -0.04 -0.01 -0.01 -0.01 0.00 0.00 8 7 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.03 0.02 -0.09 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.03 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.10 0.03 0.02 0.03 0.03 -0.02 0.00 0.00 0.00 12 6 -0.03 0.07 0.02 -0.11 -0.13 -0.09 -0.02 -0.02 -0.01 13 6 -0.05 -0.01 0.00 0.04 0.01 0.02 0.02 -0.02 0.01 14 6 0.01 0.00 -0.04 0.00 0.02 0.01 0.06 0.03 -0.14 15 6 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 -0.01 0.04 16 6 -0.01 0.00 0.02 0.01 0.00 0.00 -0.08 0.00 0.09 17 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.01 -0.04 18 6 0.01 0.01 -0.04 0.01 0.01 -0.04 -0.03 -0.04 0.13 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.01 -0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 22 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.05 0.02 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.02 0.04 25 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.04 0.02 -0.02 26 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 27 6 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 28 6 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.03 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 31 6 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 32 1 0.07 0.09 -0.06 -0.02 -0.02 0.01 0.00 -0.01 0.00 33 1 0.19 0.10 -0.01 0.05 0.05 -0.02 0.01 0.01 0.00 34 1 -0.14 0.07 0.01 -0.15 0.07 0.01 0.22 -0.09 -0.01 35 1 0.01 0.10 0.20 -0.06 -0.10 -0.06 -0.34 -0.16 0.74 36 1 -0.02 0.01 0.00 -0.04 0.01 0.00 0.13 -0.04 0.02 37 1 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.03 -0.01 0.02 38 1 -0.05 0.03 -0.01 -0.06 0.03 -0.01 0.18 -0.09 0.03 39 1 0.00 0.00 0.03 0.00 0.00 0.03 -0.01 0.02 -0.11 40 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 -0.02 -0.01 41 1 0.01 -0.01 0.02 -0.02 0.00 0.01 0.00 0.01 -0.03 42 1 0.04 -0.02 -0.01 -0.02 0.01 0.01 -0.07 0.04 0.00 43 1 0.02 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 0.03 44 1 -0.48 -0.63 -0.29 0.11 0.33 0.37 0.05 0.08 0.03 45 1 0.11 -0.11 -0.03 0.30 0.67 0.23 0.09 0.09 0.04 46 1 0.04 0.02 -0.02 -0.03 -0.04 -0.04 0.07 0.02 -0.15 47 1 -0.05 0.07 0.00 0.04 -0.07 -0.04 -0.06 0.04 -0.12 48 1 -0.01 0.06 0.03 0.02 -0.07 -0.02 0.02 0.00 0.04 103 104 105 A A A Frequencies -- 1423.7776 1438.7270 1457.3950 Red. masses -- 1.2322 4.4014 1.9883 Frc consts -- 1.4716 5.3679 2.4882 IR Inten -- 9.0782 24.4449 32.3923 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.01 0.05 5 7 0.00 0.00 -0.01 -0.02 0.09 -0.12 0.04 0.01 0.01 6 7 0.01 0.01 0.00 0.15 0.12 -0.05 -0.03 -0.02 0.01 7 7 -0.01 0.00 0.00 -0.20 -0.04 -0.07 0.00 0.00 0.00 8 7 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.01 -0.16 -0.19 0.12 0.02 0.03 -0.02 11 6 0.01 0.00 0.01 0.27 0.03 0.12 -0.03 -0.02 0.00 12 6 0.01 0.01 0.01 -0.01 -0.05 0.03 -0.02 -0.02 0.02 13 6 -0.02 0.01 0.00 0.02 0.02 -0.03 -0.03 0.08 -0.10 14 6 -0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.02 -0.04 0.05 15 6 0.00 0.11 0.08 0.00 -0.01 -0.02 0.01 0.00 -0.01 16 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 26 6 0.00 0.00 0.01 0.02 -0.01 -0.01 0.07 -0.02 -0.05 27 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.08 0.04 0.02 28 6 0.00 0.00 -0.01 0.00 -0.02 0.03 0.02 -0.05 0.09 29 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.07 -0.01 -0.06 30 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.07 0.04 0.01 31 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.07 32 1 0.00 0.01 -0.01 -0.02 0.20 -0.25 -0.01 -0.05 0.06 33 1 -0.01 -0.02 0.02 -0.17 -0.38 0.33 0.07 0.07 -0.04 34 1 0.02 0.00 0.00 0.25 -0.13 -0.02 0.61 -0.32 -0.04 35 1 0.05 0.06 -0.01 0.04 0.02 -0.08 0.23 0.21 -0.18 36 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.07 38 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.06 -0.03 -0.01 39 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.07 40 1 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.02 -0.01 41 1 0.01 0.00 0.00 0.01 0.02 -0.05 0.05 0.06 -0.21 42 1 0.01 -0.01 0.00 -0.08 0.05 -0.01 -0.20 0.14 -0.05 43 1 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.05 -0.12 44 1 -0.02 -0.05 -0.04 0.14 0.20 0.16 -0.03 -0.10 -0.18 45 1 -0.03 -0.05 -0.02 -0.34 -0.07 -0.01 0.19 0.16 0.10 46 1 -0.22 -0.37 -0.40 0.01 0.03 0.10 -0.04 -0.03 0.10 47 1 0.22 -0.36 -0.39 -0.02 0.04 0.07 0.01 0.00 -0.01 48 1 -0.01 -0.52 -0.12 -0.03 0.08 0.01 -0.10 0.02 -0.01 106 107 108 A A A Frequencies -- 1468.3342 1487.8399 1504.8716 Red. masses -- 3.1040 1.7632 1.2695 Frc consts -- 3.9430 2.2997 1.6939 IR Inten -- 19.5627 74.3157 21.9020 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 4 8 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.02 0.00 0.02 5 7 -0.01 0.00 0.00 -0.03 -0.05 0.03 0.00 -0.02 0.01 6 7 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 8 7 -0.01 -0.02 0.05 0.00 0.00 0.00 -0.01 0.01 -0.02 9 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.01 -0.01 12 6 0.00 0.00 -0.01 0.09 0.03 -0.04 0.04 0.00 -0.02 13 6 0.01 -0.01 0.01 -0.02 -0.03 0.07 0.01 0.02 -0.06 14 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.02 16 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 17 6 0.03 -0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.01 0.04 -0.12 0.00 0.00 -0.01 -0.01 0.00 0.01 19 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.06 0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.14 -0.08 0.12 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.08 0.06 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.09 0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.12 -0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.09 0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.03 0.01 0.02 0.08 -0.01 -0.09 -0.04 0.00 0.06 27 6 0.02 -0.01 0.00 -0.06 0.04 0.00 0.03 -0.02 0.00 28 6 0.00 0.01 -0.03 -0.01 -0.03 0.10 0.01 0.02 -0.06 29 6 -0.02 0.00 0.02 0.06 -0.01 -0.05 -0.03 0.00 0.03 30 6 0.02 -0.01 0.00 -0.04 0.02 0.01 0.03 -0.01 -0.01 31 6 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.01 -0.03 32 1 0.00 0.01 -0.01 0.02 0.04 -0.04 0.00 0.00 0.00 33 1 -0.01 -0.01 0.00 -0.05 -0.01 -0.01 0.00 0.01 -0.01 34 1 -0.12 0.05 0.00 -0.28 0.13 0.01 0.24 -0.14 -0.02 35 1 -0.02 -0.02 -0.03 -0.02 -0.02 0.02 0.04 -0.01 -0.07 36 1 -0.12 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 37 1 -0.05 0.07 -0.51 0.00 0.00 -0.02 0.00 0.00 0.00 38 1 0.31 -0.15 -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 -0.04 0.07 -0.47 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 0.33 -0.15 -0.08 0.01 -0.01 0.00 -0.01 0.01 0.00 41 1 -0.01 -0.02 0.06 -0.02 0.05 -0.08 0.01 -0.03 0.04 42 1 0.07 -0.04 0.02 -0.18 0.12 -0.04 0.08 -0.06 0.02 43 1 0.00 -0.01 0.03 -0.02 0.03 -0.05 0.00 -0.02 0.04 44 1 0.00 0.01 0.05 -0.31 -0.25 0.53 -0.16 -0.13 0.28 45 1 -0.04 -0.01 -0.01 -0.53 0.20 -0.05 -0.26 0.22 0.02 46 1 0.00 0.00 -0.01 0.02 0.02 -0.05 0.17 0.25 0.14 47 1 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.23 0.23 -0.44 48 1 0.02 0.00 0.00 0.04 -0.03 0.00 -0.41 -0.22 -0.06 109 110 111 A A A Frequencies -- 1506.2849 1512.0141 1520.5372 Red. masses -- 1.2166 1.1129 3.5894 Frc consts -- 1.6264 1.4991 4.8896 IR Inten -- 17.9319 33.5651 46.2034 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 5 7 0.00 0.01 -0.01 0.01 0.01 -0.01 0.15 0.23 -0.17 6 7 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.09 -0.11 0.07 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 -0.02 8 7 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.09 0.11 -0.08 11 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.14 0.14 12 6 -0.03 0.00 0.01 0.01 -0.01 0.00 -0.02 -0.07 0.03 13 6 -0.01 -0.02 0.06 0.01 0.02 -0.04 0.00 -0.03 0.04 14 6 0.00 0.00 0.02 -0.03 -0.02 0.02 0.01 0.01 0.00 15 6 0.00 -0.02 0.04 -0.04 -0.01 0.02 0.01 0.00 0.00 16 6 0.02 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.04 0.00 -0.05 -0.02 0.00 0.02 0.02 0.00 -0.02 27 6 -0.03 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 28 6 0.00 -0.02 0.05 0.00 0.01 -0.02 -0.01 0.00 0.02 29 6 0.03 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 0.00 30 6 -0.02 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 31 6 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 32 1 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.06 -0.26 0.27 33 1 0.00 -0.01 0.01 0.02 0.01 0.00 0.26 0.09 0.07 34 1 -0.25 0.13 0.02 0.15 -0.07 -0.01 -0.18 0.08 0.01 35 1 0.00 -0.05 -0.08 0.06 0.08 -0.05 -0.05 -0.06 0.03 36 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 37 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 41 1 -0.01 0.02 -0.04 0.01 -0.01 0.01 -0.02 0.01 0.02 42 1 -0.06 0.05 -0.02 0.03 -0.02 0.01 -0.04 0.02 0.00 43 1 0.01 0.02 -0.05 0.00 -0.01 0.01 -0.02 0.00 0.02 44 1 0.17 0.14 -0.26 -0.06 -0.05 0.11 0.04 0.11 0.27 45 1 0.26 -0.21 -0.02 -0.13 0.08 0.01 -0.59 -0.21 -0.09 46 1 0.29 0.35 -0.16 0.21 0.17 -0.55 -0.02 -0.01 0.10 47 1 -0.29 0.32 -0.32 -0.12 0.22 0.31 0.01 -0.03 -0.09 48 1 -0.10 -0.34 -0.08 0.59 -0.17 -0.04 -0.12 0.00 0.00 112 113 114 A A A Frequencies -- 1542.9265 1555.9669 1583.4192 Red. masses -- 3.4040 3.5681 5.6613 Frc consts -- 4.7745 5.0896 8.3630 IR Inten -- 5.0117 253.9812 63.7877 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 9 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.04 0.01 0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.05 -0.04 0.07 0.00 0.00 0.00 -0.22 0.12 -0.17 9 7 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.01 -0.02 0.03 -0.03 0.03 0.01 -0.01 0.03 14 6 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.08 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 16 6 -0.08 0.07 -0.13 0.00 0.00 0.00 0.27 -0.18 0.31 17 6 -0.19 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.22 -0.06 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.07 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.03 -0.02 0.05 0.00 0.00 0.00 0.12 -0.07 0.08 21 6 0.00 0.01 -0.11 0.00 0.00 0.00 0.01 0.00 -0.06 22 6 -0.09 0.04 0.01 0.00 0.00 0.00 -0.08 0.04 -0.01 23 6 0.07 -0.04 0.11 0.00 0.00 0.00 0.06 -0.04 0.13 24 6 0.03 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 -0.16 25 6 -0.15 0.07 0.00 0.00 0.00 0.00 -0.10 0.05 0.04 26 6 0.00 0.00 0.00 -0.11 0.11 -0.11 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 -0.06 -0.03 0.14 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.17 -0.06 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.07 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.11 -0.02 0.20 0.00 0.00 0.01 31 6 0.00 0.00 0.00 0.20 -0.08 -0.08 0.00 0.00 0.00 32 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 34 1 0.07 -0.03 0.00 0.04 -0.02 0.00 -0.09 0.05 0.00 35 1 -0.01 -0.01 0.08 -0.06 -0.06 0.05 0.05 0.05 -0.27 36 1 0.13 -0.10 0.20 0.00 0.00 0.00 -0.10 0.03 -0.05 37 1 0.14 -0.10 0.30 0.00 0.00 0.00 0.12 -0.08 0.22 38 1 0.35 -0.18 0.09 -0.01 0.00 0.00 0.28 -0.14 0.05 39 1 0.19 -0.13 0.31 0.00 0.00 -0.01 0.16 -0.11 0.33 40 1 0.43 -0.22 0.09 -0.01 0.00 0.00 0.30 -0.16 0.11 41 1 0.01 0.00 -0.01 0.28 0.01 -0.40 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.34 -0.14 -0.13 0.01 0.00 0.00 43 1 0.00 0.00 -0.01 0.32 0.03 -0.50 0.01 0.00 -0.01 44 1 -0.02 -0.02 0.02 0.00 0.03 0.11 0.02 0.02 -0.03 45 1 0.00 0.05 0.02 -0.09 0.00 -0.02 0.01 -0.07 -0.02 46 1 0.04 0.04 -0.07 0.00 0.00 0.01 -0.04 -0.03 0.10 47 1 -0.04 0.05 -0.04 0.01 -0.01 0.02 0.04 -0.05 0.05 48 1 0.01 -0.09 -0.02 0.01 0.02 0.01 -0.02 0.14 0.03 115 116 117 A A A Frequencies -- 1598.2018 1606.3836 1650.6410 Red. masses -- 4.5820 5.8734 7.4093 Frc consts -- 6.8956 8.9297 11.8941 IR Inten -- 86.0641 4.6519 0.9171 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.15 -0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.07 -0.10 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.16 -0.11 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.12 0.06 -0.09 -0.07 0.03 -0.03 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.00 0.00 10 6 0.14 0.21 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.28 0.19 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.11 -0.06 0.10 0.07 -0.04 0.06 17 6 0.00 0.00 0.00 -0.27 0.06 0.00 -0.10 0.02 0.02 18 6 0.00 0.00 0.00 0.38 -0.12 0.07 0.17 -0.04 -0.05 19 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 20 6 0.00 0.00 0.00 -0.12 0.07 -0.17 -0.26 0.09 0.29 21 6 0.00 0.00 0.00 -0.01 0.00 0.14 0.07 -0.01 -0.23 22 6 0.00 0.00 0.00 0.17 -0.08 -0.03 -0.20 0.09 0.10 23 6 0.00 0.00 0.00 -0.16 0.08 0.01 0.20 -0.07 -0.28 24 6 0.00 0.00 0.00 0.06 -0.04 0.06 -0.05 0.00 0.25 25 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.20 -0.08 -0.12 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.09 -0.40 0.39 0.00 -0.01 0.01 0.00 0.00 0.00 33 1 -0.38 -0.39 0.22 -0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.03 0.02 -0.11 0.02 0.01 -0.07 36 1 0.00 0.00 0.00 0.17 -0.13 0.28 -0.02 -0.04 0.08 37 1 0.00 0.00 0.01 -0.21 0.11 -0.36 0.22 -0.12 0.16 38 1 0.01 0.00 0.00 -0.32 0.17 -0.12 0.21 -0.13 0.19 39 1 0.00 0.00 0.01 -0.04 0.05 -0.26 -0.22 0.13 -0.22 40 1 0.01 0.00 0.00 -0.12 0.07 -0.05 -0.21 0.12 -0.21 41 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.09 0.06 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 45 1 0.10 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.01 47 1 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.02 0.00 118 119 120 A A A Frequencies -- 1685.7617 1702.1368 1711.1946 Red. masses -- 7.7498 6.0620 7.8922 Frc consts -- 12.9757 10.3479 13.6159 IR Inten -- 12.2524 52.5734 6.3020 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 3 9 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.05 0.03 -0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.15 -0.09 0.14 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.16 0.10 -0.25 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.24 -0.13 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.12 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.15 -0.10 0.24 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.25 0.13 -0.12 0.00 0.00 0.00 26 6 -0.30 0.18 -0.02 0.00 0.00 0.00 -0.06 -0.06 0.24 27 6 0.18 -0.07 -0.07 0.00 0.00 0.00 0.15 0.06 -0.36 28 6 -0.28 0.19 -0.07 0.00 0.00 0.00 -0.02 -0.13 0.32 29 6 0.38 -0.22 0.00 0.00 0.00 0.00 0.06 0.03 -0.15 30 6 -0.19 0.09 0.04 0.00 0.00 0.00 -0.14 -0.06 0.33 31 6 0.21 -0.17 0.12 0.00 0.00 0.00 0.00 0.14 -0.33 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.07 -0.03 0.01 0.01 0.00 0.00 0.05 -0.02 0.00 35 1 -0.03 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.02 36 1 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.05 -0.05 0.38 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.32 0.16 0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.05 -0.35 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.33 -0.16 -0.04 0.00 0.00 0.00 41 1 0.01 -0.10 0.23 0.00 0.00 0.00 -0.28 0.02 0.32 42 1 -0.46 0.23 0.08 0.00 0.00 0.00 -0.01 0.08 -0.17 43 1 -0.10 0.12 -0.15 0.00 0.00 0.00 0.25 -0.02 -0.29 44 1 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.04 45 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.05 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2386.7867 3079.9685 3128.1599 Red. masses -- 12.6826 1.0350 1.0603 Frc consts -- 42.5683 5.7849 6.1128 IR Inten -- 103.3230 23.4850 11.0055 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.40 0.23 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.55 -0.32 0.49 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.09 -0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 -0.41 0.17 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.23 -0.66 46 1 0.00 0.00 0.00 -0.44 0.30 -0.10 0.01 -0.01 0.00 47 1 0.00 0.00 0.00 0.51 0.34 -0.10 0.01 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.18 0.54 0.00 0.00 0.01 124 125 126 A A A Frequencies -- 3134.9775 3167.1190 3179.7363 Red. masses -- 1.0848 1.1035 1.1037 Frc consts -- 6.2814 6.5215 6.5745 IR Inten -- 2.7069 26.2097 13.0513 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 0.05 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.01 0.00 0.00 0.06 0.04 -0.06 -0.07 0.04 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.76 -0.56 0.22 -0.04 0.03 -0.01 0.12 -0.09 0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.07 -0.06 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 45 1 0.01 0.04 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 46 1 -0.11 0.07 -0.03 -0.15 0.12 -0.04 0.65 -0.45 0.13 47 1 -0.06 -0.04 0.01 -0.61 -0.41 0.11 0.17 0.13 -0.04 48 1 0.00 0.02 -0.05 0.01 -0.19 0.60 -0.01 -0.15 0.50 127 128 129 A A A Frequencies -- 3193.5162 3227.8790 3237.7436 Red. masses -- 1.1075 1.0894 1.0902 Frc consts -- 6.6546 6.6878 6.7337 IR Inten -- 2.6070 6.1627 1.8957 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.75 -0.36 -0.35 -0.04 0.02 0.02 38 1 0.00 0.00 0.00 -0.07 0.00 0.41 0.00 0.00 -0.02 39 1 0.00 0.00 0.00 0.04 -0.02 -0.02 0.74 -0.33 -0.33 40 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 -0.01 0.47 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.55 0.43 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.08 0.21 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3245.4762 3247.1185 3253.8481 Red. masses -- 1.0899 1.0961 1.0958 Frc consts -- 6.7640 6.8095 6.8354 IR Inten -- 1.8601 4.8948 1.0791 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.34 0.16 0.15 0.05 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.14 -0.01 0.89 0.02 0.00 -0.11 39 1 0.00 0.00 0.00 -0.05 0.02 0.02 -0.40 0.18 0.17 40 1 0.00 0.00 0.00 -0.02 0.00 0.11 -0.14 -0.02 0.86 41 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.07 -0.20 0.57 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.57 0.45 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3258.2108 3277.0945 3290.3314 Red. masses -- 1.0974 1.0921 1.0962 Frc consts -- 6.8641 6.9103 6.9924 IR Inten -- 0.4212 8.9168 6.4269 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 0.05 -0.03 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.04 0.37 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.20 0.41 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.72 -0.57 0.40 0.00 0.00 0.00 42 1 -0.09 -0.26 0.74 0.00 -0.01 0.01 0.00 0.00 0.00 43 1 0.44 -0.35 0.23 -0.02 0.01 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3294.3859 3303.5338 3694.0349 Red. masses -- 1.1016 1.0958 1.0668 Frc consts -- 7.0441 7.0460 8.5770 IR Inten -- 1.0489 6.2800 566.1203 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.06 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.02 -0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.51 0.03 0.26 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.48 0.28 -0.59 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.44 0.89 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.50 -0.20 0.84 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7755.49087******************** X 0.08102 0.96864 -0.23488 Y -0.51209 0.24262 0.82395 Z 0.85510 0.05352 0.51569 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01117 0.00350 0.00314 Rotational constants (GHZ): 0.23270 0.07295 0.06547 Zero-point vibrational energy 953036.4 (Joules/Mol) 227.78117 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.09 35.96 41.51 46.94 53.14 (Kelvin) 70.72 90.61 97.73 113.99 127.55 156.10 204.35 221.52 232.85 253.77 274.43 295.52 320.65 330.52 371.77 399.73 417.99 428.39 437.35 462.96 497.70 557.28 572.22 588.79 595.86 597.37 633.34 675.58 688.04 700.34 777.77 789.35 822.35 828.30 830.98 848.97 856.71 918.55 934.45 947.67 958.23 980.08 1010.76 1024.28 1040.49 1061.15 1083.14 1122.39 1133.22 1135.23 1143.53 1160.85 1210.62 1244.75 1257.95 1261.44 1273.50 1299.53 1307.35 1314.90 1349.89 1381.40 1389.32 1415.43 1435.02 1445.40 1455.86 1487.43 1503.42 1505.39 1528.68 1555.95 1591.74 1624.08 1638.20 1664.74 1670.12 1688.80 1710.34 1739.18 1755.11 1771.23 1788.40 1799.75 1805.02 1818.93 1846.55 1912.64 1918.31 1925.50 1931.59 1937.13 1949.12 1986.28 1992.35 2015.38 2025.39 2048.50 2070.00 2096.86 2112.60 2140.67 2165.17 2167.21 2175.45 2187.71 2219.92 2238.69 2278.18 2299.45 2311.22 2374.90 2425.43 2448.99 2462.02 3434.05 4431.38 4500.72 4510.53 4556.77 4574.93 4594.75 4644.19 4658.39 4669.51 4671.87 4681.56 4687.83 4715.00 4734.05 4739.88 4753.04 5314.89 Zero-point correction= 0.362992 (Hartree/Particle) Thermal correction to Energy= 0.389208 Thermal correction to Enthalpy= 0.390152 Thermal correction to Gibbs Free Energy= 0.303208 Sum of electronic and zero-point Energies= -1794.624772 Sum of electronic and thermal Energies= -1794.598557 Sum of electronic and thermal Enthalpies= -1794.597613 Sum of electronic and thermal Free Energies= -1794.684556 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.231 100.335 182.988 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.912 Vibrational 242.454 94.374 101.961 Vibration 1 0.593 1.986 7.251 Vibration 2 0.593 1.985 6.192 Vibration 3 0.593 1.984 5.907 Vibration 4 0.594 1.983 5.663 Vibration 5 0.594 1.982 5.417 Vibration 6 0.595 1.978 4.851 Vibration 7 0.597 1.972 4.362 Vibration 8 0.598 1.970 4.213 Vibration 9 0.600 1.963 3.910 Vibration 10 0.601 1.957 3.690 Vibration 11 0.606 1.942 3.296 Vibration 12 0.615 1.911 2.776 Vibration 13 0.619 1.898 2.623 Vibration 14 0.622 1.889 2.528 Vibration 15 0.628 1.871 2.366 Vibration 16 0.634 1.853 2.221 Vibration 17 0.640 1.832 2.084 Vibration 18 0.649 1.806 1.936 Vibration 19 0.652 1.796 1.881 Vibration 20 0.667 1.749 1.673 Vibration 21 0.679 1.715 1.547 Vibration 22 0.686 1.691 1.471 Vibration 23 0.691 1.678 1.430 Vibration 24 0.695 1.666 1.395 Vibration 25 0.707 1.632 1.301 Vibration 26 0.724 1.584 1.185 Vibration 27 0.756 1.497 1.010 Vibration 28 0.764 1.475 0.971 Vibration 29 0.774 1.450 0.929 Vibration 30 0.778 1.440 0.912 Vibration 31 0.779 1.437 0.908 Vibration 32 0.800 1.383 0.826 Vibration 33 0.827 1.318 0.739 Vibration 34 0.835 1.298 0.715 Vibration 35 0.843 1.279 0.692 Vibration 36 0.896 1.160 0.564 Vibration 37 0.904 1.143 0.547 Vibration 38 0.928 1.093 0.501 Vibration 39 0.932 1.084 0.493 Vibration 40 0.934 1.080 0.490 Vibration 41 0.947 1.053 0.467 Vibration 42 0.953 1.041 0.458 Q Log10(Q) Ln(Q) Total Bot 0.342120-139 -139.465821 -321.131921 Total V=0 0.315311D+28 27.498739 63.318186 Vib (Bot) 0.365864-155 -155.436680 -357.906182 Vib (Bot) 1 0.141341D+02 1.150269 2.648591 Vib (Bot) 2 0.828687D+01 0.918391 2.114673 Vib (Bot) 3 0.717626D+01 0.855898 1.970778 Vib (Bot) 4 0.634545D+01 0.802463 1.847738 Vib (Bot) 5 0.560289D+01 0.748412 1.723282 Vib (Bot) 6 0.420634D+01 0.623904 1.436592 Vib (Bot) 7 0.327779D+01 0.515581 1.187168 Vib (Bot) 8 0.303702D+01 0.482447 1.110876 Vib (Bot) 9 0.259981D+01 0.414942 0.955439 Vib (Bot) 10 0.231969D+01 0.365431 0.841435 Vib (Bot) 11 0.188834D+01 0.276080 0.635697 Vib (Bot) 12 0.143088D+01 0.155603 0.358289 Vib (Bot) 13 0.131544D+01 0.119073 0.274175 Vib (Bot) 14 0.124848D+01 0.096381 0.221926 Vib (Bot) 15 0.114015D+01 0.056963 0.131162 Vib (Bot) 16 0.104900D+01 0.020777 0.047841 Vib (Bot) 17 0.968751D+00 -0.013788 -0.031748 Vib (Bot) 18 0.886477D+00 -0.052333 -0.120500 Vib (Bot) 19 0.857483D+00 -0.066775 -0.153754 Vib (Bot) 20 0.752281D+00 -0.123620 -0.284645 Vib (Bot) 21 0.692822D+00 -0.159379 -0.366983 Vib (Bot) 22 0.658066D+00 -0.181730 -0.418449 Vib (Bot) 23 0.639534D+00 -0.194136 -0.447015 Vib (Bot) 24 0.624227D+00 -0.204657 -0.471241 Vib (Bot) 25 0.583589D+00 -0.233893 -0.538559 Vib (Bot) 26 0.534762D+00 -0.271840 -0.625934 Vib (Bot) 27 0.464398D+00 -0.333110 -0.767014 Vib (Bot) 28 0.448899D+00 -0.347852 -0.800958 Vib (Bot) 29 0.432576D+00 -0.363937 -0.837996 Vib (Bot) 30 0.425869D+00 -0.370724 -0.853624 Vib (Bot) 31 0.424458D+00 -0.372166 -0.856943 Vib (Bot) 32 0.392656D+00 -0.405987 -0.934820 Vib (Bot) 33 0.359356D+00 -0.444475 -1.023442 Vib (Bot) 34 0.350268D+00 -0.455600 -1.049058 Vib (Bot) 35 0.341595D+00 -0.466488 -1.074129 Vib (Bot) 36 0.292923D+00 -0.533247 -1.227846 Vib (Bot) 37 0.286423D+00 -0.542992 -1.250286 Vib (Bot) 38 0.268854D+00 -0.570484 -1.313589 Vib (Bot) 39 0.265832D+00 -0.575393 -1.324892 Vib (Bot) 40 0.264482D+00 -0.577603 -1.329981 Vib (Bot) 41 0.255641D+00 -0.592369 -1.363980 Vib (Bot) 42 0.251947D+00 -0.598692 -1.378538 Vib (V=0) 0.337194D+12 11.527880 26.543925 Vib (V=0) 1 0.146430D+02 1.165629 2.683959 Vib (V=0) 2 0.880195D+01 0.944579 2.174973 Vib (V=0) 3 0.769366D+01 0.886133 2.040396 Vib (V=0) 4 0.686512D+01 0.836648 1.926454 Vib (V=0) 5 0.612515D+01 0.787117 1.812404 Vib (V=0) 6 0.473595D+01 0.675407 1.555182 Vib (V=0) 7 0.381570D+01 0.581574 1.339125 Vib (V=0) 8 0.357790D+01 0.553628 1.274776 Vib (V=0) 9 0.314745D+01 0.497960 1.146594 Vib (V=0) 10 0.287297D+01 0.458331 1.055346 Vib (V=0) 11 0.245341D+01 0.389770 0.897480 Vib (V=0) 12 0.201572D+01 0.304431 0.700978 Vib (V=0) 13 0.190726D+01 0.280411 0.645670 Vib (V=0) 14 0.184488D+01 0.265968 0.612414 Vib (V=0) 15 0.174497D+01 0.241788 0.556737 Vib (V=0) 16 0.166207D+01 0.220650 0.508065 Vib (V=0) 17 0.159017D+01 0.201444 0.463843 Vib (V=0) 18 0.151776D+01 0.181204 0.417238 Vib (V=0) 19 0.149261D+01 0.173947 0.400527 Vib (V=0) 20 0.140329D+01 0.147146 0.338817 Vib (V=0) 21 0.135440D+01 0.131747 0.303360 Vib (V=0) 22 0.132647D+01 0.122697 0.282521 Vib (V=0) 23 0.131179D+01 0.117865 0.271393 Vib (V=0) 24 0.129979D+01 0.113872 0.262201 Vib (V=0) 25 0.126849D+01 0.103287 0.237827 Vib (V=0) 26 0.123210D+01 0.090646 0.208720 Vib (V=0) 27 0.118240D+01 0.072763 0.167543 Vib (V=0) 28 0.117194D+01 0.068907 0.158665 Vib (V=0) 29 0.116115D+01 0.064889 0.149413 Vib (V=0) 30 0.115678D+01 0.063252 0.145643 Vib (V=0) 31 0.115587D+01 0.062909 0.144853 Vib (V=0) 32 0.113575D+01 0.055283 0.127294 Vib (V=0) 33 0.111574D+01 0.047563 0.109519 Vib (V=0) 34 0.111048D+01 0.045511 0.104794 Vib (V=0) 35 0.110555D+01 0.043577 0.100340 Vib (V=0) 36 0.107949D+01 0.033217 0.076485 Vib (V=0) 37 0.107623D+01 0.031904 0.073462 Vib (V=0) 38 0.106770D+01 0.028449 0.065506 Vib (V=0) 39 0.106627D+01 0.027869 0.064171 Vib (V=0) 40 0.106564D+01 0.027611 0.063577 Vib (V=0) 41 0.106156D+01 0.025946 0.059742 Vib (V=0) 42 0.105989D+01 0.025261 0.058165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.260324D+08 7.415514 17.074852 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000000396 0.000000201 2 9 0.000000195 0.000001056 0.000000738 3 9 -0.000000364 0.000000792 0.000000000 4 8 -0.000000112 0.000000098 -0.000000141 5 7 0.000000496 -0.000000096 0.000000476 6 7 0.000000517 -0.000000492 0.000000329 7 7 0.000000663 -0.000000230 0.000000670 8 7 -0.000000137 -0.000000070 -0.000000114 9 7 -0.000000244 -0.000002133 -0.000001312 10 6 0.000000660 -0.000000538 0.000000432 11 6 0.000000576 0.000000044 0.000000698 12 6 0.000000337 0.000000165 0.000000464 13 6 0.000000001 0.000000352 0.000000198 14 6 -0.000000140 0.000000585 0.000000119 15 6 -0.000000485 0.000000785 -0.000000151 16 6 -0.000000108 0.000000279 0.000000023 17 6 0.000000027 -0.000000108 -0.000000044 18 6 -0.000000054 -0.000000253 -0.000000207 19 6 0.000000032 -0.000001915 -0.000000943 20 6 -0.000000098 -0.000000659 -0.000000441 21 6 0.000000040 -0.000000922 -0.000000466 22 6 -0.000000098 -0.000001252 -0.000000607 23 6 -0.000000203 -0.000001393 -0.000000935 24 6 -0.000000271 -0.000001166 -0.000001029 25 6 -0.000000287 -0.000000778 -0.000000679 26 6 -0.000000023 0.000000668 0.000000294 27 6 -0.000000170 0.000000596 0.000000088 28 6 -0.000000226 0.000000880 0.000000198 29 6 -0.000000120 0.000001180 0.000000463 30 6 0.000000026 0.000001262 0.000000646 31 6 0.000000032 0.000001019 0.000000552 32 1 0.000000701 -0.000000855 0.000000361 33 1 0.000000585 0.000000337 0.000000833 34 1 -0.000000127 -0.000000098 -0.000000171 35 1 -0.000000056 0.000000803 0.000000347 36 1 0.000000054 -0.000000166 -0.000000035 37 1 0.000000179 -0.000000856 -0.000000237 38 1 0.000000127 -0.000001524 -0.000000600 39 1 -0.000000368 -0.000001279 -0.000001074 40 1 -0.000000343 -0.000000595 -0.000000681 41 1 -0.000000265 0.000000348 -0.000000116 42 1 -0.000000154 0.000001384 0.000000533 43 1 0.000000101 0.000001497 0.000000868 44 1 0.000000439 0.000000376 0.000000695 45 1 0.000000377 -0.000000044 0.000000406 46 1 -0.000000583 0.000000572 -0.000000368 47 1 -0.000000592 0.000000924 -0.000000196 48 1 -0.000000524 0.000001021 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000629 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000218 RMS 0.000000030 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00213 0.00244 0.00313 0.00372 0.00459 Eigenvalues --- 0.00730 0.00834 0.00895 0.01455 0.01519 Eigenvalues --- 0.01641 0.01671 0.01778 0.01797 0.01884 Eigenvalues --- 0.01908 0.02063 0.02214 0.02259 0.02364 Eigenvalues --- 0.02399 0.02413 0.02456 0.02571 0.02583 Eigenvalues --- 0.02726 0.02829 0.02895 0.02922 0.03372 Eigenvalues --- 0.03718 0.03815 0.03899 0.04415 0.04455 Eigenvalues --- 0.04664 0.04686 0.04884 0.05008 0.05286 Eigenvalues --- 0.05493 0.05920 0.06417 0.06419 0.07437 Eigenvalues --- 0.07814 0.07820 0.08251 0.08463 0.09862 Eigenvalues --- 0.10581 0.11020 0.11271 0.11685 0.11724 Eigenvalues --- 0.11919 0.12098 0.12138 0.12151 0.12533 Eigenvalues --- 0.12974 0.14146 0.15188 0.16011 0.16317 Eigenvalues --- 0.17142 0.17613 0.17900 0.18280 0.18630 Eigenvalues --- 0.18697 0.19202 0.19351 0.19770 0.19883 Eigenvalues --- 0.20054 0.20414 0.20721 0.21207 0.21962 Eigenvalues --- 0.22811 0.23122 0.23627 0.24367 0.24906 Eigenvalues --- 0.26010 0.27423 0.27586 0.28238 0.30102 Eigenvalues --- 0.30403 0.30627 0.31010 0.31691 0.34435 Eigenvalues --- 0.34814 0.35033 0.35227 0.35322 0.35399 Eigenvalues --- 0.35409 0.36076 0.36656 0.36777 0.36868 Eigenvalues --- 0.37041 0.37174 0.37205 0.37371 0.37384 Eigenvalues --- 0.37804 0.38061 0.38101 0.38458 0.38603 Eigenvalues --- 0.39942 0.40836 0.42494 0.43135 0.43704 Eigenvalues --- 0.43836 0.44556 0.45201 0.46774 0.48159 Eigenvalues --- 0.48382 0.48858 0.49157 0.49879 0.50194 Eigenvalues --- 0.50684 0.51585 0.53102 0.54252 0.54386 Eigenvalues --- 0.59215 0.63025 1.28401 Angle between quadratic step and forces= 67.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27870 0.00000 0.00000 0.00000 0.00000 3.27870 R2 3.24813 0.00000 0.00000 0.00000 0.00000 3.24813 R3 2.56240 0.00000 0.00000 0.00000 0.00000 2.56240 R4 2.53679 0.00000 0.00000 0.00000 0.00000 2.53679 R5 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R6 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 R7 2.55481 0.00000 0.00000 0.00000 0.00000 2.55481 R8 2.54311 0.00000 0.00000 0.00000 0.00000 2.54311 R9 2.73166 0.00000 0.00000 0.00000 0.00000 2.73166 R10 2.49401 0.00000 0.00000 0.00000 0.00000 2.49401 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49350 0.00000 0.00000 0.00000 0.00000 2.49350 R13 2.46051 0.00000 0.00000 0.00000 0.00000 2.46051 R14 2.60683 0.00000 0.00000 0.00000 0.00000 2.60683 R15 2.19103 0.00000 0.00000 0.00000 0.00000 2.19103 R16 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R19 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R20 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R21 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90152 0.00000 0.00000 0.00000 0.00000 2.90152 R24 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 R25 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71368 0.00000 0.00000 0.00000 0.00000 2.71368 R33 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 R34 2.64425 0.00000 0.00000 0.00000 0.00000 2.64425 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64420 0.00000 0.00000 0.00000 0.00000 2.64420 R38 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R39 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R44 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61769 0.00000 0.00000 0.00000 0.00000 2.61769 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61561 0.00000 0.00000 0.00000 0.00000 2.61561 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56246 0.00000 0.00000 0.00000 0.00000 1.56246 A2 1.86589 0.00000 0.00000 0.00000 0.00000 1.86589 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10804 0.00000 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EINSTEIN Job cpu time: 0 days 10 hours 16 minutes 59.0 seconds. File lengths (MBytes): RWF= 1790 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 2 03:32:36 2024.