Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_chlorobenzene.com Output=isavuconazole_2113413_M062X_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-92307.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 92309. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 1-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=chlorobenzene) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=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=2,25=1,30=1,70=2101,71=1,72=14,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=14,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-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 1.56722 5.33735 7.25447 F -1.13487 7.9733 3.80513 F 3.86696 9.62462 3.81349 O 3.09874 5.64715 4.89967 H 3.29137 5.39119 3.97146 N 5.3145 7.37875 0.96554 N 4.4487 5.98002 2.505 N 4.97455 7.07122 3.10406 N 2.02737 7.55055 8.47341 N -0.30746 9.36762 15.49318 C 4.67498 6.21457 1.2246 C 5.48033 7.89246 2.16823 C 4.91833 7.20284 4.55031 C 3.5086 6.95685 5.05272 C 2.39691 8.02702 4.90418 C 1.03745 7.53868 4.55081 C 0.09237 8.39825 4.12724 C 0.32982 9.83136 4.26052 C 1.61808 10.19177 4.1961 C 2.64837 9.36913 4.33888 C 3.02534 7.609 6.28337 C 2.24598 6.94174 7.34677 C 0.94517 5.54805 8.83885 C 1.29079 6.7734 9.33889 C 0.94597 7.31293 10.66714 C 0.33128 6.51764 11.64199 C 0.00567 7.04176 12.88279 C 0.29708 8.3803 13.16926 C 0.91562 9.18276 12.20494 C 1.23645 8.64957 10.96537 C -0.03774 8.92812 14.457 H 4.36667 5.5195 0.45681 H 5.93913 8.8408 2.40915 H 0.80799 6.48483 4.65132 H -0.48349 10.46416 4.6112 H 3.64325 8.40484 6.68908 H 0.36339 4.76757 9.30757 H 0.11179 5.47471 11.43671 H -0.46893 6.42279 13.63644 H 1.13951 10.2192 12.43388 H 1.71598 9.2611 10.20969 H 5.28178 8.19417 4.81326 H 5.56402 6.44238 5.00053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7445 estimate D2E/DX2 ! ! R2 R(1,23) 1.7151 estimate D2E/DX2 ! ! R3 R(2,17) 1.3381 estimate D2E/DX2 ! ! R4 R(3,20) 1.3514 estimate D2E/DX2 ! ! R5 R(4,5) 0.9819 estimate D2E/DX2 ! ! R6 R(4,14) 1.3808 estimate D2E/DX2 ! ! R7 R(6,11) 1.3533 estimate D2E/DX2 ! ! R8 R(6,12) 1.3183 estimate D2E/DX2 ! ! R9 R(7,8) 1.3513 estimate D2E/DX2 ! ! R10 R(7,11) 1.3212 estimate D2E/DX2 ! ! R11 R(8,12) 1.3439 estimate D2E/DX2 ! ! R12 R(8,13) 1.4533 estimate D2E/DX2 ! ! R13 R(9,22) 1.2991 estimate D2E/DX2 ! ! R14 R(9,24) 1.3768 estimate D2E/DX2 ! ! R15 R(10,31) 1.1574 estimate D2E/DX2 ! ! R16 R(11,32) 1.0806 estimate D2E/DX2 ! ! R17 R(12,33) 1.0807 estimate D2E/DX2 ! ! R18 R(13,14) 1.5167 estimate D2E/DX2 ! ! R19 R(13,42) 1.0881 estimate D2E/DX2 ! ! R20 R(13,43) 1.0945 estimate D2E/DX2 ! ! R21 R(14,15) 1.5502 estimate D2E/DX2 ! ! R22 R(14,21) 1.4742 estimate D2E/DX2 ! ! R23 R(15,16) 1.4871 estimate D2E/DX2 ! ! R24 R(15,20) 1.4778 estimate D2E/DX2 ! ! R25 R(15,21) 1.5722 estimate D2E/DX2 ! ! R26 R(16,17) 1.3459 estimate D2E/DX2 ! ! R27 R(16,34) 1.0832 estimate D2E/DX2 ! ! R28 R(17,18) 1.4588 estimate D2E/DX2 ! ! R29 R(18,19) 1.3393 estimate D2E/DX2 ! ! R30 R(18,35) 1.0885 estimate D2E/DX2 ! ! R31 R(19,20) 1.3261 estimate D2E/DX2 ! ! R32 R(21,22) 1.4777 estimate D2E/DX2 ! ! R33 R(21,36) 1.0862 estimate D2E/DX2 ! ! R34 R(23,24) 1.3678 estimate D2E/DX2 ! ! R35 R(23,37) 1.0804 estimate D2E/DX2 ! ! R36 R(24,25) 1.4745 estimate D2E/DX2 ! ! R37 R(25,26) 1.4002 estimate D2E/DX2 ! ! R38 R(25,30) 1.4 estimate D2E/DX2 ! ! R39 R(26,27) 1.3858 estimate D2E/DX2 ! ! R40 R(26,38) 1.0854 estimate D2E/DX2 ! ! R41 R(27,28) 1.3995 estimate D2E/DX2 ! ! R42 R(27,39) 1.0846 estimate D2E/DX2 ! ! R43 R(28,29) 1.3987 estimate D2E/DX2 ! ! R44 R(28,31) 1.4389 estimate D2E/DX2 ! ! R45 R(29,30) 1.387 estimate D2E/DX2 ! ! R46 R(29,40) 1.0848 estimate D2E/DX2 ! ! R47 R(30,41) 1.084 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8116 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.0844 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.7112 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.6869 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.3415 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.9496 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.7072 estimate D2E/DX2 ! ! A8 A(22,9,24) 111.7562 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.7815 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.515 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.7035 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4766 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7809 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7373 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.5435 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.0637 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.8815 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.2212 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.4211 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6664 estimate D2E/DX2 ! ! A21 A(4,14,13) 113.1419 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5497 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.507 estimate D2E/DX2 ! ! A24 A(13,14,15) 121.5235 estimate D2E/DX2 ! ! A25 A(13,14,21) 120.6289 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.8486 estimate D2E/DX2 ! ! A27 A(14,15,20) 122.7899 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.2766 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.1138 estimate D2E/DX2 ! ! A30 A(20,15,21) 120.5977 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.4628 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.4123 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.1185 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.1285 estimate D2E/DX2 ! ! A35 A(2,17,18) 118.9006 estimate D2E/DX2 ! ! A36 A(16,17,18) 118.9715 estimate D2E/DX2 ! ! A37 A(17,18,19) 114.6179 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.6154 estimate D2E/DX2 ! ! A39 A(19,18,35) 125.293 estimate D2E/DX2 ! ! A40 A(18,19,20) 125.1137 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.2837 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.7805 estimate D2E/DX2 ! ! A43 A(15,20,19) 118.1868 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.0218 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.7084 estimate D2E/DX2 ! ! A46 A(15,21,22) 122.7209 estimate D2E/DX2 ! ! A47 A(15,21,36) 111.1151 estimate D2E/DX2 ! ! A48 A(22,21,36) 111.2294 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.2922 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.6222 estimate D2E/DX2 ! ! A51 A(9,22,21) 120.0823 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.8616 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.4853 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.6528 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.2705 estimate D2E/DX2 ! ! A56 A(9,24,25) 119.001 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.7266 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.4649 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5195 estimate D2E/DX2 ! ! A60 A(26,25,30) 119.0156 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.7783 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.19 estimate D2E/DX2 ! ! A63 A(27,26,38) 119.0291 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.7416 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.6072 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.6506 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.9777 estimate D2E/DX2 ! ! A68 A(27,28,31) 119.9244 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.0978 estimate D2E/DX2 ! ! A70 A(28,29,30) 119.8609 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.5973 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.5418 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.6251 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.8107 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.5642 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9377 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0038 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.7184 estimate D2E/DX2 ! ! D2 D(23,1,22,21) -179.9471 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.8139 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.0011 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -49.6861 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 96.8826 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 166.8236 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.4664 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5521 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.4767 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.704 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.0566 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 179.6297 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.26 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.7581 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.3554 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 178.8645 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -179.8675 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.6476 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -50.049 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -173.2125 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 67.731 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 129.4196 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 6.2561 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -112.8003 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.4087 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.7835 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.2463 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.787 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 67.9948 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -76.3354 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -150.9914 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.2886 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 44.3813 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -30.2748 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -50.6773 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 164.9926 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 90.3365 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -2.886 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -146.9721 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 140.6505 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -3.4355 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 4.2174 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.1642 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -136.3043 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 11.6426 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -165.8252 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 15.0943 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -17.775 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 163.1445 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 129.5876 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -49.4929 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 6.5356 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 176.9023 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -139.2966 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 31.0702 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 73.8922 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -115.7411 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -10.6159 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -145.8098 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 133.6619 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -1.5319 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.9651 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.5972 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -0.9609 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.4768 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.5082 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 31.6015 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 29.7938 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -137.0965 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -16.5811 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 149.2993 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 155.4414 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -14.464 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -8.8787 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 170.4203 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 66.5418 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -114.1592 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -158.3083 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 20.9907 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.7839 estimate D2E/DX2 ! ! D82 D(1,23,24,25) -179.7173 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -179.0119 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.4869 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -172.7443 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 7.3008 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 7.7781 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -172.1769 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.5854 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 1.0148 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.3697 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -179.0301 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.6542 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.2895 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.3018 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.7544 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.1946 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.8983 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 179.2121 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.4916 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.0524 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.9201 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.6542 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.2135 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.119 estimate D2E/DX2 ! ! D106 D(27,28,29,40) -179.944 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9865 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.0765 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0605 estimate D2E/DX2 ! ! D110 D(28,29,30,41) -179.9967 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.8759 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.0668 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 246 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.567220 5.337348 7.254474 2 9 0 -1.134874 7.973297 3.805133 3 9 0 3.866958 9.624622 3.813488 4 8 0 3.098737 5.647148 4.899671 5 1 0 3.291369 5.391193 3.971460 6 7 0 5.314499 7.378746 0.965544 7 7 0 4.448700 5.980020 2.504995 8 7 0 4.974549 7.071220 3.104064 9 7 0 2.027366 7.550547 8.473411 10 7 0 -0.307463 9.367623 15.493179 11 6 0 4.674979 6.214566 1.224600 12 6 0 5.480333 7.892461 2.168227 13 6 0 4.918332 7.202838 4.550306 14 6 0 3.508599 6.956849 5.052721 15 6 0 2.396909 8.027023 4.904183 16 6 0 1.037453 7.538680 4.550807 17 6 0 0.092367 8.398250 4.127238 18 6 0 0.329822 9.831360 4.260516 19 6 0 1.618075 10.191771 4.196097 20 6 0 2.648365 9.369125 4.338880 21 6 0 3.025340 7.609000 6.283369 22 6 0 2.245981 6.941743 7.346769 23 6 0 0.945165 5.548050 8.838848 24 6 0 1.290792 6.773395 9.338886 25 6 0 0.945970 7.312928 10.667138 26 6 0 0.331280 6.517643 11.641985 27 6 0 0.005672 7.041758 12.882795 28 6 0 0.297082 8.380301 13.169264 29 6 0 0.915621 9.182758 12.204938 30 6 0 1.236451 8.649571 10.965372 31 6 0 -0.037736 8.928115 14.457004 32 1 0 4.366671 5.519504 0.456810 33 1 0 5.939134 8.840805 2.409153 34 1 0 0.807985 6.484828 4.651315 35 1 0 -0.483486 10.464157 4.611199 36 1 0 3.643245 8.404840 6.689079 37 1 0 0.363390 4.767568 9.307571 38 1 0 0.111786 5.474712 11.436715 39 1 0 -0.468925 6.422785 13.636435 40 1 0 1.139506 10.219203 12.433882 41 1 0 1.715976 9.261100 10.209688 42 1 0 5.281783 8.194167 4.813257 43 1 0 5.564022 6.442382 5.000533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.113462 0.000000 3 F 5.959018 5.267378 0.000000 4 O 2.826060 4.953024 4.194074 0.000000 5 H 3.708608 5.127041 4.275299 0.981935 0.000000 6 N 7.600003 7.071858 3.905140 4.835844 4.132669 7 N 5.592272 6.069581 3.915827 2.769057 1.958737 8 N 5.642881 6.215327 2.872264 2.961563 2.531395 9 N 2.568227 5.654317 5.422248 4.188363 5.150541 10 N 9.361293 11.799965 12.405927 11.733139 12.708800 11 C 6.840107 6.595959 4.357031 4.038892 3.183953 12 C 6.907312 6.815201 2.882749 4.263123 3.781475 13 C 4.692817 6.147373 2.741045 2.419329 2.502824 14 C 3.352529 4.914416 2.963298 1.380843 1.915096 15 C 3.666961 3.699228 2.429605 2.481207 2.935580 16 C 3.526518 2.337504 3.591781 2.819307 3.166620 17 C 4.617783 1.338080 3.981201 4.147707 4.393208 18 C 5.539953 2.409379 3.571261 5.057968 5.345035 19 C 5.737742 3.557135 2.350643 4.831250 5.088804 20 C 5.091639 4.067692 1.351401 3.790836 4.046282 21 C 2.868721 4.856104 3.297175 2.401847 3.214710 22 C 1.744511 5.003746 4.723291 2.896801 3.858724 23 C 1.715106 5.962103 7.099969 4.490524 5.405621 24 C 2.546255 6.160036 6.730241 4.923792 5.892542 25 C 3.991885 7.200910 7.800552 6.377531 7.350243 26 C 4.708598 8.104615 9.134534 7.339985 8.298673 27 C 6.084525 9.196334 10.189850 8.674229 9.640128 28 C 6.771821 9.481725 10.090733 9.149075 10.124234 29 C 6.302290 8.730639 8.906294 8.404371 9.370715 30 C 4.985077 7.572949 7.682430 7.019643 7.984643 31 C 8.206457 10.750709 11.358529 10.580398 11.555924 32 H 7.353798 6.891978 5.326255 4.622009 3.677703 33 H 7.407090 7.262432 2.623059 4.946714 4.620745 34 H 2.944416 2.589646 4.462911 2.451720 2.797398 35 H 6.121803 2.697857 4.501947 6.009918 6.355609 36 H 3.746873 5.597660 3.131603 3.332167 4.073247 37 H 2.447256 6.542042 8.127171 5.261689 6.118501 38 H 4.430383 8.126385 9.457096 7.189197 8.114601 39 H 6.786272 9.975073 11.204549 9.468942 10.421887 40 H 7.130338 9.201750 9.061110 9.028101 9.977614 41 H 4.914392 7.127700 6.757976 6.570309 7.508231 42 H 5.283837 6.499122 2.246657 3.355661 3.539355 43 H 4.719722 6.974804 3.796808 2.592335 2.707202 6 7 8 9 10 6 N 0.000000 7 N 2.252987 0.000000 8 N 2.187100 1.351339 0.000000 9 N 8.197733 6.629585 6.143739 0.000000 10 N 15.703957 14.240431 13.662477 7.617764 0.000000 11 C 1.353296 1.321221 2.087099 7.831983 15.438874 12 C 1.318276 2.198888 1.343892 7.196890 14.602364 13 C 3.610874 2.428814 1.453306 4.885626 12.318348 14 C 4.488239 2.885982 2.441179 3.774606 11.374415 15 C 4.944236 3.762469 3.286064 3.619804 11.010798 16 C 5.583262 4.272163 4.220463 4.045601 11.175390 17 C 6.189213 5.239957 5.161743 4.832395 11.414209 18 C 6.459037 5.905915 5.525327 5.082543 11.260280 19 C 5.658015 5.348935 4.711294 5.043709 11.489603 20 C 4.738067 4.253278 3.495178 4.559300 11.539294 21 C 5.794181 4.353807 3.767838 2.407416 9.950926 22 C 7.094139 5.405521 5.046027 1.299137 8.875188 23 C 9.188658 7.251141 7.172428 2.305363 7.774210 24 C 9.309647 7.569933 7.247880 1.376791 6.867296 25 C 10.639986 8.981444 8.572512 2.457299 5.392915 26 C 11.813567 10.036273 9.734603 3.739446 4.833433 27 C 13.050597 11.338718 10.968782 4.877374 3.510243 28 C 13.232852 11.692900 11.175896 5.072811 2.596317 29 C 12.203629 10.808750 10.186236 4.221893 3.513209 30 C 10.873915 9.435201 8.846736 2.836066 4.837386 31 C 14.596796 13.102286 12.548319 6.478096 1.157402 32 H 2.148015 2.100920 3.128145 8.594380 16.209502 33 H 2.147508 3.227177 2.131843 7.330888 14.508248 34 H 5.890048 4.256328 4.483090 4.151032 11.273897 35 H 7.511803 6.990711 6.601032 5.450705 10.938504 36 H 6.050191 4.902557 4.050092 2.554354 9.697795 37 H 10.045952 8.027131 8.065550 3.348076 7.737719 38 H 11.846476 9.941820 9.778976 4.093862 5.637857 39 H 13.961137 12.177357 11.873614 5.844667 3.485059 40 H 12.530824 11.291777 10.567065 4.857505 3.489729 41 H 10.096872 8.808834 8.118113 2.457155 5.658704 42 H 3.933304 3.305230 2.068029 4.939859 12.111045 43 H 4.149720 2.772261 2.083149 5.079060 12.374449 11 12 13 14 15 11 C 0.000000 12 C 2.086710 0.000000 13 C 3.477962 2.542779 0.000000 14 C 4.070127 3.617100 1.516667 0.000000 15 C 4.691901 4.124447 2.676207 1.550223 0.000000 16 C 5.103776 5.053814 3.895383 2.587858 1.487103 17 C 5.847574 5.755321 4.989783 3.821622 2.460156 18 C 6.417038 5.887679 5.295992 4.358328 2.818295 19 C 5.830319 4.931138 4.466641 3.843515 2.407094 20 C 4.874130 3.861647 3.144877 2.658693 1.477848 21 C 5.500627 4.800181 2.598441 1.474223 1.572203 22 C 6.626445 6.179174 3.876833 2.618604 2.677095 23 C 8.504853 8.400071 6.075852 4.784419 4.871802 24 C 8.809464 8.379911 6.022787 4.829444 4.739374 25 C 10.211436 9.650274 7.294341 6.181872 5.985550 26 C 11.290770 10.869911 8.473633 7.328483 7.207151 27 C 12.585714 12.062238 9.674221 8.578331 8.387312 28 C 12.904704 12.170739 9.850320 8.844113 8.534966 29 C 11.979598 11.101217 8.862007 7.926690 7.538631 30 C 10.612981 9.796607 7.536734 6.556478 6.202600 31 C 14.306276 13.510578 11.210792 10.242213 9.899285 32 H 1.080586 3.130514 4.460342 4.891283 5.472362 33 H 3.146170 1.080694 2.882622 4.055273 4.408489 34 H 5.173882 5.475216 4.173810 2.770784 2.228674 35 H 7.492519 6.938939 6.310273 5.332250 3.784460 36 H 5.976814 4.906682 2.764960 2.189172 2.209514 37 H 9.274590 9.322998 7.022080 5.726171 5.843721 38 H 11.209701 10.980514 8.573910 7.381765 7.376317 39 H 13.437141 13.002823 10.591920 9.475551 9.329459 40 H 12.417113 11.385964 9.248176 8.410535 7.942486 41 H 9.938253 8.983799 6.820567 5.925992 5.489535 42 H 4.143126 2.669575 1.088105 2.175426 2.891142 43 H 3.885868 3.183032 1.094492 2.119472 3.542736 16 17 18 19 20 16 C 0.000000 17 C 1.345904 0.000000 18 C 2.416897 1.458750 0.000000 19 C 2.738947 2.355683 1.339269 0.000000 20 C 2.447546 2.742356 2.365469 1.326134 0.000000 21 C 2.637880 3.724802 4.036909 3.606634 2.649752 22 C 3.103913 4.138218 4.641822 4.569867 3.886064 23 C 4.728469 5.572268 6.299723 6.600916 6.144202 24 C 4.855465 5.589065 6.005369 6.183906 5.794901 25 C 6.121179 6.684075 6.911363 7.114340 6.868256 26 C 7.199028 7.750173 8.091156 8.402161 8.175278 27 C 8.410323 8.860438 9.068112 9.379827 9.241155 28 C 8.691046 9.044361 9.026208 9.249009 9.191408 29 C 7.829659 8.157355 7.992352 8.102659 8.056799 30 C 6.513089 6.937735 6.868311 6.953208 6.813344 31 C 10.060780 10.344165 10.243013 10.470184 10.477884 32 H 5.649918 6.326839 7.025413 6.585372 5.730849 33 H 5.505333 6.110021 5.989418 4.867220 3.851250 34 H 1.083218 2.109016 3.403034 3.821635 3.435663 35 H 3.297775 2.198590 1.088522 2.159413 3.328925 36 H 3.480315 4.378562 4.348753 3.675513 2.728199 37 H 5.546190 6.331758 7.149537 7.558001 7.147260 38 H 7.247934 7.872478 8.397961 8.771893 8.484100 39 H 9.277016 9.728429 10.008209 10.376936 10.239284 40 H 8.326974 8.568121 8.222525 8.251720 8.278185 41 H 5.953995 6.354275 6.135085 6.085968 5.945368 42 H 4.302660 5.238541 5.244792 4.218301 2.922405 43 H 4.679097 5.875974 6.279303 5.502321 4.183858 21 22 23 24 25 21 C 0.000000 22 C 1.477651 0.000000 23 C 3.886530 2.420909 0.000000 24 C 3.611520 2.215684 1.367833 0.000000 25 C 4.860953 3.585060 2.541149 1.474534 0.000000 26 C 6.096211 4.721739 3.028951 2.508054 1.400232 27 C 7.279600 5.972987 4.412178 3.779265 2.422154 28 C 7.446734 6.306275 5.214802 4.270995 2.796601 29 C 6.480170 5.513058 4.954042 3.762983 2.421160 30 C 5.118991 4.126756 3.771788 2.483636 1.399978 31 C 8.827843 7.727644 6.629827 5.709898 4.235515 32 H 6.333558 7.347899 9.053512 9.482855 10.916426 33 H 5.001709 6.451811 8.781967 8.596654 9.770384 34 H 2.973891 3.089025 4.293228 4.721196 6.074119 35 H 4.822855 5.228837 6.639440 6.254663 6.974811 36 H 1.086171 2.127335 4.479106 3.900913 4.928744 37 H 4.930062 3.480794 1.080424 2.210067 2.943922 38 H 6.292929 4.840932 2.729251 2.734505 2.160359 39 H 8.227063 6.870221 5.077564 4.657087 3.407493 40 H 6.942502 6.151809 5.897602 4.634164 3.406652 41 H 4.456439 3.722449 4.032380 2.669785 2.144188 42 H 2.755936 4.147691 6.481788 6.199026 7.337832 43 H 3.074341 4.094335 6.071765 6.098473 7.361703 26 27 28 29 30 26 C 0.000000 27 C 1.385758 0.000000 28 C 2.408993 1.399529 0.000000 29 C 2.785895 2.423093 1.398732 0.000000 30 C 2.412935 2.788618 2.410822 1.386991 0.000000 31 C 3.724363 2.457308 1.438915 2.458767 3.727282 32 H 11.932678 13.256722 13.651088 12.780755 11.402871 33 H 11.049448 12.171266 12.158322 11.014083 9.765279 34 H 7.006982 8.289218 8.741241 8.021698 6.688573 35 H 8.103750 8.965009 8.842636 7.827155 6.828354 36 H 6.249952 7.311091 7.293162 6.202402 4.913169 37 H 2.917753 4.252309 5.288564 5.309764 4.310509 38 H 1.085366 2.134957 3.387995 3.871166 3.400995 39 H 2.151083 1.084594 2.153343 3.403469 3.873172 40 H 3.870643 3.403419 2.152214 1.084785 2.151666 41 H 3.390489 3.872482 3.398258 2.151216 1.083960 42 H 8.599403 9.709935 9.731636 8.641622 7.377033 43 H 8.455539 9.663569 9.910820 9.001152 7.692780 31 32 33 34 35 31 C 0.000000 32 H 15.067278 0.000000 33 H 13.449212 4.161169 0.000000 34 H 10.140830 5.584798 6.075081 0.000000 35 H 9.974868 8.076668 6.980997 4.183846 0.000000 36 H 8.611858 6.905772 4.876365 3.984674 5.058486 37 H 6.632323 9.743081 9.760551 4.982707 7.431301 38 H 4.590261 11.775583 11.259904 6.895410 8.475646 39 H 2.671317 14.067744 13.151498 9.075612 9.888771 40 H 2.673168 13.264691 11.199625 8.638508 7.993027 41 H 4.607177 10.777029 8.880319 6.279144 6.134171 42 H 11.038017 5.193254 2.574872 4.791966 6.199356 43 H 11.268691 4.788609 3.550830 4.769030 7.273143 36 37 38 39 40 36 H 0.000000 37 H 5.553710 0.000000 38 H 6.602795 2.257568 0.000000 39 H 8.312896 4.708668 2.464718 0.000000 40 H 6.524062 6.332180 4.955880 4.294878 0.000000 41 H 4.103929 4.778612 4.291358 4.957058 2.489441 42 H 2.499580 7.492064 8.831450 10.679743 8.906916 43 H 3.223634 6.957165 8.490448 10.534497 9.439036 41 42 43 41 H 0.000000 42 H 6.555516 0.000000 43 H 7.063138 1.784231 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3240329 0.0636031 0.0616480 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3661960358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1210 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1758 1275. Error on total polarization charges = 0.00855 SCF Done: E(RM062X) = -1754.22001464 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97277 -25.28427 -25.27366 -19.67283 -14.86899 Alpha occ. eigenvalues -- -14.80926 -14.77793 -14.77231 -14.76624 -10.66120 Alpha occ. eigenvalues -- -10.66004 -10.64955 -10.63948 -10.63065 -10.62195 Alpha occ. eigenvalues -- -10.61199 -10.61152 -10.60622 -10.60160 -10.60064 Alpha occ. eigenvalues -- -10.59895 -10.59235 -10.59024 -10.58599 -10.57943 Alpha occ. eigenvalues -- -10.57840 -10.57729 -10.57208 -10.56755 -10.54966 Alpha occ. eigenvalues -- -8.31814 -6.23781 -6.23552 -6.23366 -1.37987 Alpha occ. eigenvalues -- -1.37413 -1.21981 -1.19119 -1.09467 -1.03087 Alpha occ. eigenvalues -- -1.02350 -1.01405 -0.98574 -0.96568 -0.95194 Alpha occ. eigenvalues -- -0.90874 -0.90576 -0.86483 -0.86249 -0.85493 Alpha occ. eigenvalues -- -0.84607 -0.81408 -0.74973 -0.73409 -0.72871 Alpha occ. eigenvalues -- -0.71645 -0.70915 -0.70675 -0.69608 -0.66376 Alpha occ. eigenvalues -- -0.65071 -0.64160 -0.63954 -0.63577 -0.61845 Alpha occ. eigenvalues -- -0.61457 -0.59823 -0.59516 -0.57754 -0.56959 Alpha occ. eigenvalues -- -0.56824 -0.56417 -0.54990 -0.53994 -0.53641 Alpha occ. eigenvalues -- -0.53220 -0.52318 -0.51407 -0.50986 -0.50867 Alpha occ. eigenvalues -- -0.50459 -0.49241 -0.49202 -0.47844 -0.47826 Alpha occ. eigenvalues -- -0.47238 -0.46367 -0.45347 -0.44682 -0.44478 Alpha occ. eigenvalues -- -0.44150 -0.43117 -0.42179 -0.42106 -0.40253 Alpha occ. eigenvalues -- -0.40114 -0.39183 -0.36850 -0.36537 -0.35810 Alpha occ. eigenvalues -- -0.35622 -0.34662 -0.34064 -0.33344 -0.32644 Alpha occ. eigenvalues -- -0.30930 -0.28640 -0.27005 Alpha virt. eigenvalues -- -0.06513 -0.03385 0.00117 0.01870 0.03549 Alpha virt. eigenvalues -- 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2.49162 Alpha virt. eigenvalues -- 2.49906 2.50832 2.51349 2.51910 2.52393 Alpha virt. eigenvalues -- 2.52964 2.55290 2.55765 2.56310 2.58384 Alpha virt. eigenvalues -- 2.58467 2.59765 2.60727 2.61248 2.61495 Alpha virt. eigenvalues -- 2.61855 2.63362 2.64239 2.64406 2.65056 Alpha virt. eigenvalues -- 2.65748 2.66210 2.66809 2.68589 2.69212 Alpha virt. eigenvalues -- 2.69345 2.70408 2.71429 2.72192 2.74960 Alpha virt. eigenvalues -- 2.75746 2.77254 2.78599 2.79368 2.80666 Alpha virt. eigenvalues -- 2.82143 2.84650 2.85591 2.85827 2.86674 Alpha virt. eigenvalues -- 2.87392 2.88466 2.90585 2.91084 2.93130 Alpha virt. eigenvalues -- 2.95653 2.97092 2.97937 3.02977 3.04745 Alpha virt. eigenvalues -- 3.05596 3.06034 3.06228 3.09506 3.12315 Alpha virt. eigenvalues -- 3.12967 3.16774 3.18241 3.19689 3.20245 Alpha virt. eigenvalues -- 3.23893 3.26204 3.26382 3.29394 3.35279 Alpha virt. eigenvalues -- 3.39029 3.39628 3.41372 3.44743 3.46479 Alpha virt. eigenvalues -- 3.49331 3.50840 3.52159 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-0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000232 0.000003 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012319 -0.000073 0.000002 0.000001 -0.000015 -0.000040 23 C -0.074175 -0.019651 0.000189 -0.000001 -0.000233 0.012431 24 C 0.340745 -0.048180 0.006372 0.000682 0.006407 -0.039475 25 C 4.817448 0.552507 -0.028050 -0.024297 -0.030943 0.503371 26 C 0.552507 4.942902 0.521043 -0.042518 -0.049206 -0.067192 27 C -0.028050 0.521043 4.832559 0.544090 -0.030802 -0.047859 28 C -0.024297 -0.042518 0.544090 4.908191 0.541611 -0.040325 29 C -0.030943 -0.049206 -0.030802 0.541611 4.855602 0.501250 30 C 0.503371 -0.067192 -0.047859 -0.040325 0.501250 4.973476 31 C 0.001064 0.005037 -0.037912 0.240974 -0.038034 0.004598 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000022 -0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.006039 0.002653 0.000122 -0.000001 0.000003 -0.000201 38 H -0.034530 0.372482 -0.030110 0.003315 0.000555 0.004463 39 H 0.002511 -0.025924 0.378846 -0.039579 0.003680 0.000587 40 H 0.002698 0.000544 0.003746 -0.040506 0.379454 -0.026122 41 H -0.038880 0.004336 0.000499 0.003404 -0.032839 0.377782 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001769 -0.000002 0.003570 2 F -0.000000 -0.000000 -0.000000 -0.001158 0.000384 0.000000 3 F 0.000000 0.000000 0.001830 -0.000010 -0.000009 0.000452 4 O 0.000000 0.000006 0.000000 0.005337 0.000000 0.001431 5 H -0.000000 -0.000041 -0.000012 0.000326 -0.000000 -0.000105 6 N 0.000000 -0.039643 -0.027866 0.000000 0.000000 0.000000 7 N 0.000000 -0.047001 0.002607 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004864 -0.042251 0.000008 -0.000000 0.000111 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000695 10 N 0.896566 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.406066 0.005501 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005916 0.395252 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000110 0.001223 0.000210 0.000000 -0.004364 14 C -0.000000 0.000000 -0.000042 -0.003294 -0.000008 -0.025056 15 C 0.000000 0.000000 0.000089 -0.038161 0.000149 -0.021557 16 C 0.000000 0.000000 -0.000001 0.369069 0.002916 0.002299 17 C 0.000000 -0.000000 -0.000000 -0.021031 -0.041620 0.000098 18 C -0.000000 -0.000000 0.000000 0.005053 0.365149 0.000049 19 C -0.000000 0.000000 -0.000001 0.000690 -0.022951 0.000188 20 C 0.000000 0.000000 -0.000014 0.003281 0.003283 -0.007315 21 C -0.000000 0.000000 0.000004 -0.000661 0.000128 0.386596 22 C 0.000000 0.000000 0.000000 0.000882 -0.000007 -0.018248 23 C -0.000000 -0.000000 -0.000000 -0.000097 0.000000 0.000016 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000435 25 C 0.001064 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005037 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037912 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.240974 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038034 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004598 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.680262 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.494564 -0.000090 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000090 0.465020 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.505017 -0.000086 -0.000115 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.516620 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000115 -0.000003 0.476027 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000196 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004668 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004828 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000175 -0.000000 -0.000000 -0.000000 0.000000 0.000072 42 H 0.000000 0.000004 0.001219 -0.000010 0.000000 0.001395 43 H -0.000000 -0.000001 -0.000008 -0.000008 -0.000000 0.000581 37 38 39 40 41 42 1 S -0.027758 0.000016 -0.000000 -0.000000 0.000097 -0.000008 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.007471 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002768 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000244 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003567 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035587 9 N 0.004150 0.000020 0.000001 -0.000003 0.014937 -0.000004 10 N 0.000000 -0.000000 0.000555 0.000537 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000238 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001832 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385541 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027197 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001444 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000206 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000130 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000224 21 C -0.000066 0.000000 0.000000 -0.000000 -0.000033 0.000951 22 C 0.002044 -0.000002 -0.000000 0.000000 -0.000287 0.000273 23 C 0.361208 0.004767 0.000005 0.000001 0.000607 -0.000000 24 C -0.004127 -0.010692 -0.000165 -0.000162 -0.010890 0.000000 25 C -0.006039 -0.034530 0.002511 0.002698 -0.038880 0.000000 26 C 0.002653 0.372482 -0.025924 0.000544 0.004336 -0.000000 27 C 0.000122 -0.030110 0.378846 0.003746 0.000499 -0.000000 28 C -0.000001 0.003315 -0.039579 -0.040506 0.003404 0.000000 29 C 0.000003 0.000555 0.003680 0.379454 -0.032839 -0.000000 30 C -0.000201 0.004463 0.000587 -0.026122 0.377782 -0.000000 31 C 0.000000 -0.000196 -0.004668 -0.004828 -0.000175 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001219 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000010 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.001395 37 H 0.468031 0.001686 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001686 0.540979 -0.004008 0.000015 -0.000128 0.000000 39 H -0.000000 -0.004008 0.518672 -0.000129 0.000014 0.000000 40 H 0.000000 0.000015 -0.000129 0.519919 -0.003917 -0.000000 41 H -0.000008 -0.000128 0.000014 -0.003917 0.520739 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.498541 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018540 43 1 S 0.000049 2 F -0.000000 3 F 0.000302 4 O 0.000046 5 H 0.000120 6 N -0.000144 7 N 0.000219 8 N -0.042411 9 N -0.000003 10 N 0.000000 11 C 0.000163 12 C 0.000982 13 C 0.388137 14 C -0.041436 15 C 0.005640 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000058 21 C -0.003708 22 C -0.000061 23 C -0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000008 34 H -0.000008 35 H -0.000000 36 H 0.000581 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018540 43 H 0.511355 Mulliken charges: 1 1 S 0.339930 2 F -0.297276 3 F -0.290833 4 O -0.590377 5 H 0.380557 6 N -0.515738 7 N -0.337705 8 N -0.285501 9 N -0.502913 10 N -0.509677 11 C 0.221029 12 C 0.286548 13 C -0.094163 14 C 0.295271 15 C -0.130073 16 C -0.136510 17 C 0.322987 18 C -0.172978 19 C -0.114607 20 C 0.335033 21 C -0.157987 22 C 0.088653 23 C -0.391651 24 C 0.250872 25 C 0.065630 26 C -0.153979 27 C -0.113008 28 C 0.043928 29 C -0.107606 30 C -0.146046 31 C 0.257313 32 H 0.175465 33 H 0.197541 34 H 0.172935 35 H 0.176056 36 H 0.204161 37 H 0.198304 38 H 0.151368 39 H 0.169602 40 H 0.168753 41 H 0.164671 42 H 0.183272 43 H 0.198749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339930 2 F -0.297276 3 F -0.290833 4 O -0.209820 6 N -0.515738 7 N -0.337705 8 N -0.285501 9 N -0.502913 10 N -0.509677 11 C 0.396494 12 C 0.484089 13 C 0.287858 14 C 0.295271 15 C -0.130073 16 C 0.036425 17 C 0.322987 18 C 0.003078 19 C -0.114607 20 C 0.335033 21 C 0.046174 22 C 0.088653 23 C -0.193347 24 C 0.250872 25 C 0.065630 26 C -0.002611 27 C 0.056594 28 C 0.043928 29 C 0.061147 30 C 0.018625 31 C 0.257313 Electronic spatial extent (au): = 99984.2836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8131 Y= -4.2835 Z= -2.8867 Tot= 5.8817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.5562 YY= -236.4005 ZZ= -296.0254 XY= 23.4863 XZ= 28.5189 YZ= -67.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 71.1045 YY= -5.7398 ZZ= -65.3647 XY= 23.4863 XZ= 28.5189 YZ= -67.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -966.5878 YYY= -4664.8758 ZZZ= -6256.1762 XYY= -172.4040 XXY= -1186.4927 XXZ= -1081.9248 XZZ= -167.8682 YZZ= -2908.1669 YYZ= -2041.0163 XYZ= 274.8062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7474.2351 YYYY= -69577.8648 ZZZZ= -116252.3664 XXXY= -6864.7353 XXXZ= -3916.3575 YYYX= -6461.1786 YYYZ= -36671.7671 ZZZX= -2900.5431 ZZZY= -57914.2865 XXYY= -10528.5692 XXZZ= -12180.7422 YYZZ= -38629.0426 XXYZ= -8158.2038 YYXZ= 880.7461 ZZXY= -448.7173 N-N= 2.863366196036D+03 E-N=-9.832412934362D+03 KE= 1.742187020086D+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 -0.000308743 0.000767935 0.000824517 2 9 -0.001963888 -0.000766143 -0.000620056 3 9 -0.001506335 0.000428780 0.000344769 4 8 -0.000052558 -0.000248276 -0.003562553 5 1 -0.000935609 0.000591043 0.003288108 6 7 -0.000404416 -0.000542025 -0.001432709 7 7 0.000906364 0.001044579 -0.000956615 8 7 -0.000211505 0.000391778 -0.002290529 9 7 0.000201429 0.000971251 0.000283767 10 7 -0.000252126 0.000440950 0.000994251 11 6 -0.001491583 -0.003088336 -0.001221759 12 6 0.000539174 0.002202079 0.004509526 13 6 0.001008271 0.001106133 0.001436309 14 6 0.001572913 -0.001215774 0.000986044 15 6 -0.001330886 0.000809565 -0.001124452 16 6 0.000432205 0.000089869 0.000288312 17 6 0.002186342 0.001553174 0.000777514 18 6 -0.001959750 -0.001486466 0.000699543 19 6 0.000792442 0.002928445 -0.000544061 20 6 0.001489820 -0.003036942 0.000002085 21 6 0.001184146 0.000162262 0.000028214 22 6 0.000373731 -0.000169581 -0.001865764 23 6 -0.000657348 -0.000923679 0.000873594 24 6 -0.000188388 -0.000612797 -0.000387877 25 6 -0.000100185 0.000234025 0.000181415 26 6 -0.000345283 -0.001360853 0.000075117 27 6 -0.000609619 -0.000713374 0.001132499 28 6 0.000202010 -0.000242526 -0.000868644 29 6 0.000360213 0.001748667 0.000488344 30 6 0.000144674 0.000413240 -0.000040375 31 6 0.000469225 -0.000686845 -0.001730572 32 1 -0.000057051 -0.000061585 0.000235887 33 1 0.000241977 -0.000483529 0.000392156 34 1 0.000197726 0.000052568 0.000070831 35 1 0.000056825 -0.000028906 -0.000495727 36 1 0.000035764 -0.000380493 -0.000515746 37 1 0.000192014 -0.000058788 -0.000235632 38 1 -0.000038528 0.000428762 0.000329451 39 1 0.000111296 -0.000219970 -0.000516013 40 1 0.000116155 -0.000217548 -0.000441721 41 1 -0.000191017 0.000234063 0.000637116 42 1 0.000142924 -0.000743256 0.000126912 43 1 -0.000352823 0.000688524 -0.000155478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004509526 RMS 0.001106161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003445884 RMS 0.000643690 Search for a local minimum. Step number 1 out of a maximum of 246 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 --- 0.00545 0.00987 0.01062 0.01103 0.01201 Eigenvalues --- 0.01429 0.01556 0.01574 0.01574 0.01635 Eigenvalues --- 0.01705 0.01780 0.01786 0.01912 0.01945 Eigenvalues --- 0.02007 0.02091 0.02100 0.02103 0.02147 Eigenvalues --- 0.02152 0.02177 0.02182 0.02182 0.02206 Eigenvalues --- 0.02210 0.02213 0.02281 0.02380 0.02466 Eigenvalues --- 0.02496 0.02545 0.02571 0.02576 0.02587 Eigenvalues --- 0.02762 0.02835 0.04567 0.04582 0.04620 Eigenvalues --- 0.05644 0.09157 0.09181 0.11258 0.12629 Eigenvalues --- 0.15084 0.15639 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17598 0.20142 0.20479 0.22000 Eigenvalues --- 0.22011 0.22626 0.22898 0.22970 0.23135 Eigenvalues --- 0.23674 0.23679 0.23980 0.24000 0.24513 Eigenvalues --- 0.24702 0.24750 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.30399 0.30415 Eigenvalues --- 0.30690 0.32476 0.33388 0.33654 0.34299 Eigenvalues --- 0.34840 0.34984 0.35033 0.35203 0.35259 Eigenvalues --- 0.35354 0.35422 0.35445 0.35520 0.35608 Eigenvalues --- 0.35911 0.35924 0.35943 0.36075 0.37815 Eigenvalues --- 0.39735 0.41867 0.42465 0.45662 0.45707 Eigenvalues --- 0.46685 0.47598 0.47769 0.47961 0.48948 Eigenvalues --- 0.49389 0.51011 0.51838 0.52519 0.54724 Eigenvalues --- 0.54912 0.55513 0.57637 0.58587 0.59081 Eigenvalues --- 0.61680 0.64573 1.29509 RFO step: Lambda=-3.68527081D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02009238 RMS(Int)= 0.00017588 Iteration 2 RMS(Cart)= 0.00027851 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29665 -0.00000 0.00000 -0.00008 -0.00008 3.29657 R2 3.24108 -0.00035 0.00000 -0.00121 -0.00121 3.23987 R3 2.52860 0.00219 0.00000 0.00380 0.00380 2.53241 R4 2.55378 -0.00141 0.00000 -0.00257 -0.00257 2.55120 R5 1.85559 -0.00345 0.00000 -0.00675 -0.00675 1.84884 R6 2.60942 0.00000 0.00000 0.00000 0.00000 2.60942 R7 2.55736 0.00153 0.00000 0.00316 0.00316 2.56052 R8 2.49118 0.00338 0.00000 0.00565 0.00565 2.49683 R9 2.55366 0.00068 0.00000 0.00085 0.00085 2.55451 R10 2.49675 -0.00060 0.00000 -0.00100 -0.00100 2.49575 R11 2.53959 -0.00201 0.00000 -0.00375 -0.00375 2.53584 R12 2.74635 0.00079 0.00000 0.00209 0.00209 2.74844 R13 2.45501 0.00107 0.00000 0.00167 0.00167 2.45668 R14 2.60176 0.00140 0.00000 0.00293 0.00293 2.60469 R15 2.18717 0.00112 0.00000 0.00086 0.00086 2.18803 R16 2.04201 -0.00011 0.00000 -0.00031 -0.00031 2.04170 R17 2.04222 -0.00024 0.00000 -0.00066 -0.00066 2.04156 R18 2.86609 0.00016 0.00000 0.00054 0.00054 2.86662 R19 2.05622 -0.00060 0.00000 -0.00171 -0.00171 2.05451 R20 2.06829 -0.00075 0.00000 -0.00218 -0.00218 2.06611 R21 2.92950 0.00122 0.00000 0.00490 0.00489 2.93439 R22 2.78588 -0.00074 0.00000 -0.00268 -0.00270 2.78318 R23 2.81022 -0.00065 0.00000 -0.00225 -0.00226 2.80796 R24 2.79273 -0.00059 0.00000 -0.00175 -0.00176 2.79097 R25 2.97103 0.00017 0.00000 0.00091 0.00093 2.97196 R26 2.54339 0.00013 0.00000 0.00005 0.00005 2.54344 R27 2.04699 -0.00009 0.00000 -0.00025 -0.00025 2.04674 R28 2.75664 -0.00072 0.00000 -0.00194 -0.00194 2.75470 R29 2.53085 0.00169 0.00000 0.00318 0.00319 2.53404 R30 2.05701 -0.00022 0.00000 -0.00063 -0.00063 2.05638 R31 2.50603 0.00190 0.00000 0.00333 0.00334 2.50937 R32 2.79236 0.00006 0.00000 0.00019 0.00019 2.79254 R33 2.05257 -0.00045 0.00000 -0.00128 -0.00128 2.05129 R34 2.58483 0.00006 0.00000 0.00012 0.00012 2.58495 R35 2.04171 -0.00016 0.00000 -0.00045 -0.00045 2.04125 R36 2.78647 0.00027 0.00000 0.00077 0.00077 2.78724 R37 2.64605 0.00082 0.00000 0.00181 0.00181 2.64787 R38 2.64557 0.00094 0.00000 0.00207 0.00207 2.64765 R39 2.61870 -0.00037 0.00000 -0.00075 -0.00075 2.61795 R40 2.05104 -0.00047 0.00000 -0.00132 -0.00132 2.04972 R41 2.64473 0.00066 0.00000 0.00143 0.00143 2.64616 R42 2.04958 -0.00028 0.00000 -0.00080 -0.00080 2.04879 R43 2.64322 0.00033 0.00000 0.00069 0.00069 2.64391 R44 2.71916 -0.00080 0.00000 -0.00202 -0.00202 2.71714 R45 2.62103 -0.00052 0.00000 -0.00110 -0.00110 2.61993 R46 2.04995 -0.00028 0.00000 -0.00078 -0.00078 2.04917 R47 2.04839 -0.00040 0.00000 -0.00111 -0.00111 2.04727 A1 1.55006 0.00120 0.00000 0.00424 0.00423 1.55429 A2 1.86897 0.00071 0.00000 0.00443 0.00443 1.87341 A3 1.79265 0.00084 0.00000 0.00560 0.00560 1.79824 A4 1.79222 0.00150 0.00000 0.00495 0.00495 1.79718 A5 1.90837 0.00067 0.00000 0.00177 0.00176 1.91013 A6 2.09352 0.00052 0.00000 0.00253 0.00253 2.09605 A7 2.28127 -0.00118 0.00000 -0.00427 -0.00427 2.27700 A8 1.95051 -0.00021 0.00000 -0.00010 -0.00010 1.95041 A9 2.00332 -0.00186 0.00000 -0.00757 -0.00758 1.99574 A10 2.15574 0.00116 0.00000 0.00522 0.00522 2.16096 A11 2.12413 0.00070 0.00000 0.00235 0.00235 2.12648 A12 1.92818 -0.00114 0.00000 -0.00471 -0.00472 1.92346 A13 2.21274 0.00100 0.00000 0.00507 0.00507 2.21781 A14 2.14217 0.00014 0.00000 -0.00029 -0.00029 2.14188 A15 1.92935 -0.00060 0.00000 -0.00220 -0.00220 1.92715 A16 1.88607 0.00014 0.00000 0.00111 0.00111 1.88718 A17 1.90034 0.00035 0.00000 0.00223 0.00223 1.90257 A18 1.95863 0.00039 0.00000 0.00277 0.00277 1.96140 A19 1.87485 0.00000 0.00000 -0.00090 -0.00090 1.87396 A20 1.91404 -0.00029 0.00000 -0.00304 -0.00304 1.91100 A21 1.97470 0.00071 0.00000 0.00417 0.00417 1.97886 A22 2.01672 -0.00135 0.00000 -0.00904 -0.00904 2.00769 A23 1.99852 -0.00041 0.00000 0.00146 0.00147 1.99999 A24 2.12099 0.00080 0.00000 0.00509 0.00510 2.12608 A25 2.10537 -0.00018 0.00000 -0.00420 -0.00419 2.10118 A26 2.03939 -0.00014 0.00000 -0.00152 -0.00153 2.03786 A27 2.14309 0.00060 0.00000 0.00586 0.00586 2.14895 A28 1.94214 -0.00030 0.00000 -0.00124 -0.00125 1.94089 A29 2.07893 -0.00005 0.00000 -0.00354 -0.00354 2.07539 A30 2.10483 0.00042 0.00000 0.00248 0.00248 2.10730 A31 2.10247 0.00052 0.00000 0.00092 0.00092 2.10339 A32 2.08414 -0.00046 0.00000 -0.00170 -0.00170 2.08244 A33 2.09646 -0.00006 0.00000 0.00080 0.00080 2.09726 A34 2.11409 -0.00024 0.00000 -0.00038 -0.00039 2.11370 A35 2.07521 -0.00013 0.00000 0.00012 0.00012 2.07532 A36 2.07644 0.00038 0.00000 0.00095 0.00096 2.07740 A37 2.00046 -0.00014 0.00000 0.00002 0.00001 2.00047 A38 2.07023 0.00009 0.00000 0.00134 0.00131 2.07154 A39 2.18678 0.00010 0.00000 0.00162 0.00159 2.18836 A40 2.18365 -0.00111 0.00000 -0.00377 -0.00375 2.17989 A41 2.06444 0.00064 0.00000 0.00285 0.00285 2.06729 A42 2.14292 -0.00129 0.00000 -0.00488 -0.00488 2.13804 A43 2.06275 0.00067 0.00000 0.00275 0.00275 2.06549 A44 2.18204 -0.00063 0.00000 -0.00048 -0.00047 2.18157 A45 2.03695 0.00010 0.00000 -0.00318 -0.00319 2.03376 A46 2.14188 -0.00132 0.00000 -0.00599 -0.00600 2.13589 A47 1.93932 0.00060 0.00000 0.00224 0.00225 1.94157 A48 1.94132 0.00055 0.00000 0.00367 0.00367 1.94499 A49 1.99478 -0.00081 0.00000 -0.00303 -0.00304 1.99174 A50 2.19252 0.00003 0.00000 0.00003 0.00003 2.19255 A51 2.09583 0.00078 0.00000 0.00303 0.00303 2.09886 A52 1.93490 -0.00070 0.00000 -0.00339 -0.00340 1.93150 A53 2.10286 0.00010 0.00000 0.00013 0.00013 2.10300 A54 2.24541 0.00060 0.00000 0.00325 0.00325 2.24867 A55 1.99440 0.00053 0.00000 0.00242 0.00241 1.99681 A56 2.07696 0.00043 0.00000 0.00157 0.00157 2.07853 A57 2.21180 -0.00096 0.00000 -0.00397 -0.00397 2.20783 A58 2.11996 -0.00085 0.00000 -0.00348 -0.00348 2.11648 A59 2.08601 0.00039 0.00000 0.00145 0.00145 2.08746 A60 2.07721 0.00046 0.00000 0.00203 0.00203 2.07925 A61 2.10798 -0.00035 0.00000 -0.00134 -0.00135 2.10663 A62 2.09771 0.00046 0.00000 0.00244 0.00244 2.10015 A63 2.07745 -0.00011 0.00000 -0.00108 -0.00108 2.07637 A64 2.08988 -0.00056 0.00000 -0.00234 -0.00234 2.08755 A65 2.10499 -0.00023 0.00000 -0.00200 -0.00200 2.10299 A66 2.08830 0.00079 0.00000 0.00434 0.00434 2.09264 A67 2.09401 0.00124 0.00000 0.00506 0.00506 2.09907 A68 2.09308 -0.00050 0.00000 -0.00205 -0.00205 2.09103 A69 2.09610 -0.00074 0.00000 -0.00301 -0.00301 2.09309 A70 2.09197 -0.00082 0.00000 -0.00366 -0.00366 2.08830 A71 2.08737 0.00085 0.00000 0.00454 0.00454 2.09191 A72 2.10385 -0.00002 0.00000 -0.00088 -0.00088 2.10297 A73 2.10531 0.00003 0.00000 0.00024 0.00024 2.10555 A74 2.07364 0.00058 0.00000 0.00360 0.00360 2.07724 A75 2.10424 -0.00061 0.00000 -0.00385 -0.00385 2.10040 A76 3.14051 0.00005 0.00000 0.00286 0.00286 3.14336 A77 3.14166 0.00000 0.00000 0.00010 0.00010 3.14176 D1 0.01254 -0.00014 0.00000 -0.00743 -0.00743 0.00511 D2 -3.14067 -0.00009 0.00000 -0.00474 -0.00475 3.13776 D3 -0.01421 0.00013 0.00000 0.00737 0.00737 -0.00684 D4 3.12416 0.00008 0.00000 0.00468 0.00469 3.12885 D5 -0.86719 -0.00022 0.00000 -0.00456 -0.00456 -0.87174 D6 1.69092 0.00031 0.00000 -0.00232 -0.00231 1.68861 D7 2.91162 -0.00032 0.00000 -0.00486 -0.00488 2.90674 D8 -0.00814 0.00003 0.00000 0.00074 0.00075 -0.00740 D9 3.13378 0.00004 0.00000 0.00198 0.00198 3.13576 D10 0.00832 -0.00011 0.00000 -0.00458 -0.00458 0.00374 D11 -3.11897 -0.00024 0.00000 -0.00967 -0.00969 -3.12866 D12 0.00099 -0.00013 0.00000 -0.00596 -0.00599 -0.00500 D13 3.13513 -0.00008 0.00000 -0.00326 -0.00328 3.13185 D14 0.00454 0.00006 0.00000 0.00325 0.00324 0.00778 D15 -3.13737 0.00005 0.00000 0.00203 0.00203 -3.13534 D16 -0.00620 0.00016 0.00000 0.00697 0.00696 0.00076 D17 3.12177 0.00030 0.00000 0.01187 0.01186 3.13363 D18 -3.13928 0.00010 0.00000 0.00385 0.00384 -3.13544 D19 -0.01130 0.00024 0.00000 0.00874 0.00873 -0.00257 D20 -0.87352 0.00018 0.00000 0.00930 0.00931 -0.86421 D21 -3.02313 -0.00002 0.00000 0.00652 0.00652 -3.01660 D22 1.18213 0.00005 0.00000 0.00827 0.00828 1.19041 D23 2.25880 0.00024 0.00000 0.01270 0.01270 2.27150 D24 0.10919 0.00004 0.00000 0.00992 0.00992 0.11911 D25 -1.96874 0.00011 0.00000 0.01167 0.01167 -1.95706 D26 -0.00713 0.00010 0.00000 0.00529 0.00528 -0.00185 D27 -3.13781 0.00006 0.00000 0.00279 0.00279 -3.13503 D28 -0.00430 0.00001 0.00000 0.00063 0.00063 -0.00367 D29 -3.13788 -0.00003 0.00000 -0.00247 -0.00248 -3.14036 D30 1.18673 0.00004 0.00000 0.01787 0.01787 1.20461 D31 -1.33230 0.00029 0.00000 0.02077 0.02076 -1.31155 D32 -2.63530 0.00009 0.00000 0.02075 0.02076 -2.61454 D33 -2.98955 0.00007 0.00000 0.01963 0.01963 -2.96992 D34 0.77460 0.00031 0.00000 0.02253 0.02252 0.79712 D35 -0.52839 0.00011 0.00000 0.02251 0.02252 -0.50588 D36 -0.88449 -0.00005 0.00000 0.01695 0.01696 -0.86753 D37 2.87966 0.00019 0.00000 0.01985 0.01984 2.89950 D38 1.57667 -0.00000 0.00000 0.01983 0.01984 1.59651 D39 -0.05037 0.00020 0.00000 0.00954 0.00954 -0.04083 D40 -2.56515 0.00004 0.00000 0.00463 0.00463 -2.56051 D41 2.45482 0.00065 0.00000 0.01106 0.01106 2.46587 D42 -0.05996 0.00049 0.00000 0.00616 0.00615 -0.05381 D43 0.07361 0.00029 0.00000 0.00504 0.00504 0.07865 D44 2.65577 0.00052 0.00000 0.00610 0.00610 2.66187 D45 -2.37896 -0.00015 0.00000 0.00119 0.00119 -2.37777 D46 0.20320 0.00007 0.00000 0.00225 0.00225 0.20545 D47 -2.89420 -0.00044 0.00000 -0.00582 -0.00581 -2.90001 D48 0.26344 -0.00048 0.00000 -0.00723 -0.00723 0.25622 D49 -0.31023 0.00001 0.00000 0.00106 0.00105 -0.30918 D50 2.84741 -0.00002 0.00000 -0.00035 -0.00036 2.84705 D51 2.26173 0.00025 0.00000 -0.00175 -0.00175 2.25998 D52 -0.86381 0.00022 0.00000 -0.00317 -0.00316 -0.86697 D53 0.11407 0.00015 0.00000 0.00112 0.00112 0.11519 D54 3.08753 0.00017 0.00000 0.00525 0.00526 3.09278 D55 -2.43118 -0.00003 0.00000 -0.00328 -0.00328 -2.43447 D56 0.54228 -0.00001 0.00000 0.00085 0.00085 0.54313 D57 1.28966 -0.00010 0.00000 0.00184 0.00184 1.29150 D58 -2.02006 -0.00008 0.00000 0.00597 0.00597 -2.01409 D59 -0.18528 -0.00027 0.00000 -0.00313 -0.00313 -0.18841 D60 -2.54486 -0.00040 0.00000 -0.00506 -0.00506 -2.54992 D61 2.33284 -0.00026 0.00000 -0.00769 -0.00769 2.32515 D62 -0.02674 -0.00039 0.00000 -0.00962 -0.00962 -0.03636 D63 3.14098 -0.00021 0.00000 -0.00572 -0.00572 3.13526 D64 -0.20241 -0.00015 0.00000 -0.00177 -0.00177 -0.20418 D65 -0.01677 -0.00018 0.00000 -0.00432 -0.00432 -0.02109 D66 2.92302 -0.00012 0.00000 -0.00037 -0.00037 2.92265 D67 -2.81885 0.00005 0.00000 0.00469 0.00469 -2.81416 D68 0.55155 -0.00019 0.00000 -0.00860 -0.00860 0.54295 D69 0.52000 0.00001 0.00000 0.00089 0.00089 0.52089 D70 -2.39279 -0.00024 0.00000 -0.01240 -0.01241 -2.40519 D71 -0.28939 0.00009 0.00000 0.00102 0.00101 -0.28839 D72 2.60576 0.00034 0.00000 0.01527 0.01527 2.62103 D73 2.71296 0.00014 0.00000 0.00327 0.00326 2.71622 D74 -0.25244 -0.00009 0.00000 -0.00189 -0.00188 -0.25433 D75 -0.15496 0.00010 0.00000 -0.00157 -0.00156 -0.15653 D76 2.97440 0.00014 0.00000 0.00122 0.00123 2.97562 D77 1.16137 -0.00015 0.00000 -0.00215 -0.00215 1.15922 D78 -1.99245 -0.00011 0.00000 0.00064 0.00064 -1.99182 D79 -2.76300 -0.00001 0.00000 -0.00078 -0.00078 -2.76378 D80 0.36636 0.00003 0.00000 0.00201 0.00201 0.36837 D81 0.01368 -0.00011 0.00000 -0.00623 -0.00622 0.00746 D82 -3.13666 -0.00006 0.00000 -0.00281 -0.00281 -3.13947 D83 -3.12435 -0.00006 0.00000 -0.00325 -0.00325 -3.12760 D84 0.00850 -0.00001 0.00000 0.00016 0.00016 0.00866 D85 -3.01496 0.00003 0.00000 0.00167 0.00167 -3.01329 D86 0.12742 0.00002 0.00000 0.00152 0.00152 0.12894 D87 0.13575 -0.00003 0.00000 -0.00189 -0.00189 0.13386 D88 -3.00505 -0.00003 0.00000 -0.00205 -0.00204 -3.00710 D89 -3.13436 0.00001 0.00000 0.00052 0.00052 -3.13384 D90 0.01771 -0.00002 0.00000 -0.00075 -0.00075 0.01696 D91 0.00645 0.00001 0.00000 0.00067 0.00067 0.00712 D92 -3.12466 -0.00001 0.00000 -0.00060 -0.00060 -3.12527 D93 3.13556 -0.00000 0.00000 -0.00013 -0.00013 3.13543 D94 -0.00505 0.00000 0.00000 0.00006 0.00006 -0.00500 D95 -0.00527 -0.00001 0.00000 -0.00027 -0.00027 -0.00554 D96 3.13731 -0.00000 0.00000 -0.00009 -0.00009 3.13722 D97 -0.00340 -0.00001 0.00000 -0.00031 -0.00031 -0.00371 D98 -3.13982 -0.00002 0.00000 -0.00101 -0.00101 -3.14083 D99 3.12784 0.00002 0.00000 0.00096 0.00096 3.12880 D100 -0.00858 0.00001 0.00000 0.00027 0.00027 -0.00832 D101 -0.00091 -0.00001 0.00000 -0.00044 -0.00044 -0.00135 D102 -3.14020 0.00000 0.00000 0.00007 0.00007 -3.14012 D103 3.13556 0.00000 0.00000 0.00023 0.00023 3.13579 D104 -0.00373 0.00002 0.00000 0.00075 0.00075 -0.00298 D105 0.00208 0.00002 0.00000 0.00083 0.00083 0.00291 D106 -3.14061 0.00001 0.00000 0.00046 0.00046 -3.14015 D107 3.14136 0.00001 0.00000 0.00032 0.00032 -3.14151 D108 -0.00133 -0.00000 0.00000 -0.00005 -0.00005 -0.00138 D109 0.00106 -0.00001 0.00000 -0.00047 -0.00047 0.00058 D110 -3.14154 -0.00001 0.00000 -0.00066 -0.00065 3.14100 D111 -3.13943 -0.00000 0.00000 -0.00011 -0.00011 -3.13953 D112 0.00117 -0.00001 0.00000 -0.00029 -0.00029 0.00088 Item Value Threshold Converged? Maximum Force 0.003446 0.000002 NO RMS Force 0.000644 0.000001 NO Maximum Displacement 0.118363 0.000006 NO RMS Displacement 0.020156 0.000004 NO Predicted change in Energy=-1.856351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.559438 5.345342 7.256569 2 9 0 -1.139180 7.948552 3.819493 3 9 0 3.854626 9.618318 3.794899 4 8 0 3.090895 5.638692 4.899461 5 1 0 3.277648 5.378171 3.975099 6 7 0 5.322512 7.412934 0.975286 7 7 0 4.431057 6.005668 2.485451 8 7 0 4.978948 7.074520 3.105701 9 7 0 2.029829 7.557464 8.469770 10 7 0 -0.307471 9.370237 15.489499 11 6 0 4.656687 6.256114 1.208502 12 6 0 5.505481 7.901328 2.189260 13 6 0 4.925753 7.183054 4.555081 14 6 0 3.512493 6.944712 5.052100 15 6 0 2.399360 8.016559 4.899448 16 6 0 1.039384 7.524846 4.557968 17 6 0 0.089022 8.380132 4.137457 18 6 0 0.321347 9.813636 4.264161 19 6 0 1.609250 10.179550 4.189503 20 6 0 2.642123 9.356515 4.327720 21 6 0 3.032896 7.604189 6.278561 22 6 0 2.249055 6.945327 7.344035 23 6 0 0.943122 5.555138 8.842613 24 6 0 1.290552 6.782268 9.337164 25 6 0 0.946373 7.322174 10.665886 26 6 0 0.331068 6.522953 11.638502 27 6 0 0.004585 7.044671 12.879647 28 6 0 0.296998 8.383843 13.165854 29 6 0 0.916660 9.191116 12.205749 30 6 0 1.237406 8.659382 10.966188 31 6 0 -0.038339 8.929259 14.453284 32 1 0 4.331176 5.582139 0.429326 33 1 0 5.993077 8.829079 2.451324 34 1 0 0.814595 6.470634 4.663733 35 1 0 -0.494836 10.446930 4.606133 36 1 0 3.656604 8.397814 6.677870 37 1 0 0.362590 4.774903 9.312734 38 1 0 0.110767 5.481138 11.432128 39 1 0 -0.470810 6.423020 13.629967 40 1 0 1.141276 10.226914 12.434952 41 1 0 1.716881 9.274503 10.214243 42 1 0 5.303152 8.163486 4.834946 43 1 0 5.560949 6.408780 4.993731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.086525 0.000000 3 F 5.958975 5.265627 0.000000 4 O 2.826194 4.939162 4.200091 0.000000 5 H 3.704237 5.112674 4.283016 0.978363 0.000000 6 N 7.608560 7.080245 3.868931 4.850485 4.161804 7 N 5.607655 6.048306 3.885636 2.785346 1.985739 8 N 5.649143 6.221328 2.865310 2.973873 2.554971 9 N 2.566439 5.640979 5.425074 4.189827 5.148634 10 N 9.352340 11.785668 12.415647 11.731250 12.703192 11 C 6.855770 6.578275 4.317079 4.056611 3.213502 12 C 6.912449 6.841886 2.872534 4.277258 3.810353 13 C 4.691194 6.157149 2.766894 2.422881 2.512018 14 C 3.351432 4.915799 2.974186 1.380844 1.915499 15 C 3.660176 3.700296 2.429704 2.476382 2.930342 16 C 3.507584 2.339020 3.590333 2.807649 3.155594 17 C 4.593576 1.340091 3.978721 4.136107 4.382404 18 C 5.518427 2.410271 3.569653 5.050164 5.338223 19 C 5.725290 3.559231 2.347852 4.828944 5.087510 20 C 5.083294 4.066805 1.350039 3.788204 4.044188 21 C 2.868793 4.855082 3.301596 2.401762 3.212631 22 C 1.744470 4.990892 4.724310 2.896883 3.855349 23 C 1.714466 5.941056 7.103922 4.490920 5.401298 24 C 2.542820 6.140726 6.733080 4.923638 5.888275 25 C 3.988378 7.184357 7.806452 6.378460 7.347151 26 C 4.700744 8.082751 9.138865 7.335751 8.289789 27 C 6.076536 9.176687 10.197016 8.670955 9.632297 28 C 6.763571 9.466074 10.099280 9.147402 10.118711 29 C 6.300597 8.723517 8.919448 8.410045 9.373175 30 C 4.984761 7.564965 7.693945 7.026035 7.987757 31 C 8.196955 10.735509 11.367988 10.578066 11.549821 32 H 7.372235 6.856962 5.276828 4.639354 3.704596 33 H 7.408372 7.315484 2.645952 4.959295 4.648034 34 H 2.922990 2.591181 4.461455 2.435003 2.781065 35 H 6.105002 2.697383 4.501390 6.005219 6.349972 36 H 3.748411 5.601045 3.136936 3.330993 4.070236 37 H 2.446560 6.519437 8.130159 5.259920 6.111615 38 H 4.421807 8.099551 9.458330 7.182042 8.102285 39 H 6.775211 9.950847 11.209277 9.461640 10.409568 40 H 7.128832 9.198779 9.076518 9.035287 9.982159 41 H 4.920460 7.127977 6.774669 6.584370 7.519595 42 H 5.274618 6.525411 2.301405 3.357503 3.549646 43 H 4.718414 6.974343 3.827515 2.589033 2.704299 6 7 8 9 10 6 N 0.000000 7 N 2.248486 0.000000 8 N 2.184314 1.351791 0.000000 9 N 8.187182 6.632197 6.140340 0.000000 10 N 15.690447 14.243569 13.659246 7.617461 0.000000 11 C 1.354971 1.320693 2.091173 7.830703 15.436564 12 C 1.321264 2.199010 1.341906 7.186321 14.589190 13 C 3.609043 2.431939 1.454411 4.883785 12.317951 14 C 4.485066 2.883271 2.440453 3.775477 11.376054 15 C 4.930338 3.741505 3.280128 3.618635 11.014016 16 C 5.585099 4.255194 4.222800 4.035373 11.167715 17 C 6.190656 5.217324 5.165319 4.817930 11.402033 18 C 6.449165 5.878278 5.526123 5.069159 11.251677 19 C 5.636814 5.318616 4.708577 5.037153 11.489940 20 C 4.711773 4.221660 3.487346 4.557200 11.544939 21 C 5.779589 4.347161 3.759615 2.410337 9.955820 22 C 7.087014 5.408321 5.043063 1.300019 8.874942 23 C 9.193764 7.265134 7.176947 2.308517 7.765311 24 C 9.304593 7.577061 7.247124 1.378344 6.863125 25 C 10.633277 8.988645 8.572013 2.460115 5.388314 26 C 11.807234 10.042701 9.732200 3.741238 4.831659 27 C 13.043381 11.345153 10.967005 4.879712 3.509553 28 C 13.221513 11.696887 11.173257 5.073343 2.595704 29 C 12.194129 10.815834 10.187887 4.226761 3.509073 30 C 10.865535 9.442696 8.848626 2.841525 4.832422 31 C 14.584046 13.105416 12.545153 6.477776 1.157858 32 H 2.152355 2.101667 3.132059 8.593419 16.207268 33 H 2.152629 3.226875 2.129588 7.317516 14.490817 34 H 5.900330 4.247341 4.487091 4.140520 11.263389 35 H 7.498647 6.963226 6.602026 5.445240 10.938100 36 H 6.022018 4.888611 4.032380 2.561932 9.711041 37 H 10.053511 8.042325 8.070084 3.351555 7.727775 38 H 11.842283 9.949024 9.775860 4.095057 5.635803 39 H 13.952901 12.182065 11.869477 5.845322 3.488643 40 H 12.518992 11.297528 10.568833 4.861908 3.487553 41 H 10.090804 8.819651 8.124800 2.467660 5.651150 42 H 3.932007 3.307092 2.069117 4.928880 12.101853 43 H 4.148865 2.780400 2.084848 5.086367 12.384254 11 12 13 14 15 11 C 0.000000 12 C 2.095010 0.000000 13 C 3.482988 2.539510 0.000000 14 C 4.068980 3.617039 1.516950 0.000000 15 C 4.670951 4.123880 2.682533 1.552812 0.000000 16 C 5.090529 5.069373 3.901371 2.587855 1.485909 17 C 5.826989 5.776050 5.000137 3.823239 2.459771 18 C 6.386564 5.902321 5.310853 4.362911 2.819790 19 C 5.793668 4.936788 4.484621 3.851050 2.409736 20 C 4.837404 3.858678 3.160790 2.664407 1.476919 21 C 5.491767 4.787938 2.594349 1.472797 1.572695 22 C 6.626951 6.171706 3.872918 2.617106 2.673225 23 C 8.518309 8.401597 6.074076 4.785454 4.871116 24 C 8.813788 8.373199 6.020269 4.829615 4.737747 25 C 10.214942 9.642307 7.293612 6.184016 5.987082 26 C 11.294560 10.861061 8.468868 7.326666 7.205799 27 C 12.588864 12.053136 9.671373 8.578223 8.388270 28 C 12.903968 12.159224 9.849502 8.845536 8.537464 29 C 11.980880 11.092831 8.867800 7.934695 7.547186 30 C 10.615066 9.789054 7.542264 6.564492 6.210370 31 C 14.304308 13.498032 11.210079 10.243491 9.902079 32 H 1.080423 3.139267 4.465233 4.888444 5.444291 33 H 3.154472 1.080347 2.876521 4.058100 4.423608 34 H 5.171684 5.493116 4.173844 2.766629 2.226416 35 H 7.459559 6.951630 6.327580 5.340702 3.790660 36 H 5.958274 4.879801 2.755470 2.185269 2.211064 37 H 9.290416 9.325650 7.018327 5.725641 5.842418 38 H 11.215548 10.972277 8.565885 7.376893 7.371697 39 H 13.439192 12.991967 10.585561 9.471994 9.327336 40 H 12.416060 11.376679 9.256334 8.420333 7.953128 41 H 9.942661 8.979947 6.833530 5.941369 5.504111 42 H 4.148142 2.666330 1.087199 2.176931 2.908223 43 H 3.894734 3.177394 1.093338 2.118207 3.548167 16 17 18 19 20 16 C 0.000000 17 C 1.345931 0.000000 18 C 2.416705 1.457725 0.000000 19 C 2.740067 2.356205 1.340956 0.000000 20 C 2.444749 2.740044 2.366221 1.327899 0.000000 21 C 2.634545 3.721936 4.036331 3.608797 2.651251 22 C 3.092138 4.123900 4.629134 4.562962 3.881557 23 C 4.716693 5.554149 6.283600 6.593962 6.141769 24 C 4.843059 5.570799 5.988649 6.175881 5.792066 25 C 6.111988 6.668936 6.897835 7.109680 6.869241 26 C 7.186060 7.731324 8.075245 8.395954 8.174202 27 C 8.399507 8.844007 9.055059 9.376621 9.243197 28 C 8.682437 9.030793 9.015821 9.247781 9.195560 29 C 7.828159 8.151074 7.988163 8.106596 8.066470 30 C 6.510889 6.930248 6.862116 6.955045 6.821180 31 C 10.052420 10.331217 10.233754 10.470100 10.483057 32 H 5.626339 6.290856 6.977840 6.533299 5.682982 33 H 5.538777 6.156498 6.035252 4.905403 3.876590 34 H 1.083088 2.109409 3.402737 3.822621 3.432357 35 H 3.300715 2.198226 1.088190 2.161538 3.332720 36 H 3.479353 4.379686 4.353675 3.682148 2.733402 37 H 5.534260 6.313161 7.132925 7.550620 7.144075 38 H 7.231400 7.849641 8.378224 8.762200 8.479324 39 H 9.262606 9.708318 9.992102 10.371139 10.238532 40 H 8.328170 8.565410 8.222220 8.258854 8.290799 41 H 5.959341 6.354301 6.135279 6.093290 5.959358 42 H 4.320220 5.265034 5.278938 4.257467 2.960013 43 H 4.677611 5.878896 6.291165 5.520997 4.201459 21 22 23 24 25 21 C 0.000000 22 C 1.477749 0.000000 23 C 3.891032 2.425659 0.000000 24 C 3.614744 2.217629 1.367895 0.000000 25 C 4.866389 3.587992 2.539045 1.474944 0.000000 26 C 6.099009 4.722237 3.021303 2.506793 1.401190 27 C 7.284097 5.974154 4.404225 3.777797 2.421716 28 C 7.451698 6.306618 5.206675 4.267442 2.792610 29 C 6.490636 5.518614 4.952950 3.764455 2.421777 30 C 5.129431 4.132966 3.772599 2.485981 1.401074 31 C 8.832576 7.727197 6.620241 5.705279 4.230457 32 H 6.323588 7.348926 9.069897 9.488692 10.921162 33 H 4.991069 6.442426 8.778913 8.585917 9.758024 34 H 2.968751 3.076854 4.279917 4.707930 6.063689 35 H 4.829398 5.223626 6.629111 6.244999 6.968629 36 H 1.085495 2.129481 4.486636 3.908969 4.940307 37 H 4.933721 3.485006 1.080184 2.211611 2.942858 38 H 6.293285 4.840313 2.721007 2.733808 2.162123 39 H 8.228869 6.869018 5.066673 4.653988 3.406267 40 H 6.953995 6.157387 5.896579 4.635100 3.406625 41 H 4.473414 3.734482 4.039027 2.676239 2.146917 42 H 2.747890 4.136055 6.471069 6.186978 7.327292 43 H 3.077473 4.096395 6.071814 6.102557 7.368986 26 27 28 29 30 26 C 0.000000 27 C 1.385359 0.000000 28 C 2.407670 1.400287 0.000000 29 C 2.789942 2.427600 1.399096 0.000000 30 C 2.416150 2.790782 2.408074 1.386409 0.000000 31 C 3.721528 2.455575 1.437848 2.456014 3.722929 32 H 11.938661 13.261556 13.650761 12.781540 11.404661 33 H 11.035434 12.157141 12.142681 11.002268 9.754390 34 H 6.991705 8.275679 8.730082 8.018319 6.685082 35 H 8.095303 8.959677 8.840371 7.830936 6.829809 36 H 6.259566 7.323270 7.306236 6.220456 4.930579 37 H 2.909617 4.242981 5.279706 5.308434 4.311426 38 H 1.084667 2.133359 3.386176 3.874518 3.404063 39 H 2.149169 1.084173 2.156330 3.408199 3.874924 40 H 3.874286 3.408297 2.154978 1.084372 2.150270 41 H 3.394115 3.874079 3.394312 2.147884 1.083371 42 H 8.584949 9.697617 9.721840 8.638639 7.373489 43 H 8.456813 9.667741 9.919357 9.017983 7.708987 31 32 33 34 35 31 C 0.000000 32 H 15.065433 0.000000 33 H 13.432612 4.170493 0.000000 34 H 10.129543 5.575479 6.105219 0.000000 35 H 9.973871 8.025103 7.025216 4.186747 0.000000 36 H 8.625086 6.886753 4.848586 3.980928 5.072024 37 H 6.621532 9.763003 9.757955 4.969207 7.420186 38 H 4.586846 11.784893 11.245671 6.876456 8.462863 39 H 2.673223 14.072067 13.135182 9.058028 9.880385 40 H 2.673774 13.262143 11.187794 8.637603 8.000979 41 H 4.601029 10.780198 8.873960 6.283626 6.141431 42 H 11.028616 5.197843 2.569176 4.800231 6.235634 43 H 11.277765 4.798903 3.536724 4.758215 7.288992 36 37 38 39 40 36 H 0.000000 37 H 5.560443 0.000000 38 H 6.609306 2.248114 0.000000 39 H 8.322681 4.695673 2.460867 0.000000 40 H 6.543430 6.330799 4.958829 4.300755 0.000000 41 H 4.127595 4.784686 4.295633 4.958237 2.483940 42 H 2.482418 7.479454 8.813550 10.663970 8.907246 43 H 3.227864 6.953149 8.486340 10.534082 9.459567 41 42 43 41 H 0.000000 42 H 6.559919 0.000000 43 H 7.088227 1.780636 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249767 0.0635977 0.0617198 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0554598186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.022263 -0.015913 0.010650 Rot= 0.999999 0.000369 -0.000185 -0.001037 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2265 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2261 2123. Error on total polarization charges = 0.00854 SCF Done: E(RM062X) = -1754.22012897 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000436590 -0.000418040 0.000106442 2 9 -0.000539990 -0.000308023 0.000025750 3 9 -0.000204471 -0.000603610 0.000600517 4 8 0.000666021 -0.000218375 -0.000629184 5 1 -0.000340979 0.000594022 0.000516936 6 7 0.000662368 0.000632028 -0.001316238 7 7 -0.000856192 -0.000098119 0.001585579 8 7 0.000198637 -0.001438226 -0.001429966 9 7 -0.000027279 0.000063026 0.000580328 10 7 -0.000051577 -0.000042043 0.000091449 11 6 0.000763620 0.001134570 0.001412809 12 6 -0.000796577 -0.000626903 0.000001817 13 6 -0.000882299 0.000401406 -0.000657260 14 6 0.000523645 -0.000891861 0.000243737 15 6 0.000038386 0.001554916 -0.000834603 16 6 -0.000117687 -0.000488604 -0.000062189 17 6 0.000871556 0.000801840 0.000296377 18 6 -0.000582691 -0.001070523 -0.000253220 19 6 0.000234563 0.001869888 0.000088655 20 6 0.000475998 -0.001500215 0.000095437 21 6 -0.000112040 -0.000518022 0.000597227 22 6 -0.000677831 -0.000247888 -0.000144461 23 6 -0.000228243 0.000339762 -0.000243352 24 6 0.000461184 0.000199293 -0.000136686 25 6 0.000074492 0.000333426 0.000064647 26 6 0.000076704 -0.000068070 -0.000277019 27 6 -0.000055525 0.000271917 0.000335822 28 6 0.000015544 -0.000332703 -0.000254577 29 6 -0.000130304 0.000223426 0.000432910 30 6 -0.000039333 -0.000592573 -0.000324699 31 6 0.000050617 0.000199916 0.000040483 32 1 0.000058103 0.000119114 0.000097679 33 1 -0.000006445 -0.000031331 -0.000134598 34 1 -0.000018126 0.000109390 -0.000120371 35 1 0.000044483 0.000030254 -0.000085810 36 1 0.000014755 0.000010644 -0.000143614 37 1 0.000020340 -0.000006602 -0.000187913 38 1 0.000013297 0.000048136 0.000028130 39 1 0.000026505 0.000029710 -0.000033192 40 1 -0.000010609 -0.000076354 -0.000024174 41 1 0.000019799 0.000035330 -0.000022402 42 1 -0.000122846 0.000490730 -0.000041240 43 1 0.000053835 0.000085345 0.000114033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869888 RMS 0.000533992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001542124 RMS 0.000360951 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.14D-04 DEPred=-1.86D-04 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 5.0454D-01 2.5799D-01 Trust test= 6.16D-01 RLast= 8.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00639 0.00957 0.01062 0.01103 0.01210 Eigenvalues --- 0.01431 0.01553 0.01574 0.01576 0.01638 Eigenvalues --- 0.01735 0.01742 0.01786 0.01885 0.01933 Eigenvalues --- 0.02021 0.02091 0.02099 0.02100 0.02147 Eigenvalues --- 0.02152 0.02179 0.02181 0.02182 0.02206 Eigenvalues --- 0.02211 0.02213 0.02312 0.02379 0.02430 Eigenvalues --- 0.02495 0.02520 0.02550 0.02564 0.02626 Eigenvalues --- 0.02753 0.02871 0.04524 0.04579 0.05020 Eigenvalues --- 0.05679 0.09164 0.09205 0.11254 0.12638 Eigenvalues --- 0.14730 0.15676 0.15758 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.17940 0.19857 0.20477 0.21292 Eigenvalues --- 0.22001 0.22370 0.22755 0.22927 0.23199 Eigenvalues --- 0.23495 0.23824 0.23852 0.24286 0.24535 Eigenvalues --- 0.24611 0.24923 0.24982 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29661 0.30396 0.30421 Eigenvalues --- 0.31306 0.32602 0.33337 0.34039 0.34483 Eigenvalues --- 0.34837 0.34970 0.35144 0.35223 0.35317 Eigenvalues --- 0.35371 0.35416 0.35438 0.35520 0.35630 Eigenvalues --- 0.35886 0.35929 0.35945 0.36041 0.37961 Eigenvalues --- 0.39816 0.41839 0.42474 0.45313 0.45716 Eigenvalues --- 0.46292 0.46693 0.47861 0.48256 0.48922 Eigenvalues --- 0.49361 0.49618 0.52099 0.52319 0.54391 Eigenvalues --- 0.55164 0.55258 0.57190 0.58780 0.60051 Eigenvalues --- 0.62251 0.64478 1.29399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.78044059D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44530 0.55470 Iteration 1 RMS(Cart)= 0.02368304 RMS(Int)= 0.00015798 Iteration 2 RMS(Cart)= 0.00036399 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29657 -0.00007 0.00004 -0.00020 -0.00016 3.29641 R2 3.23987 -0.00005 0.00067 -0.00126 -0.00059 3.23928 R3 2.53241 0.00059 -0.00211 0.00431 0.00220 2.53461 R4 2.55120 -0.00054 0.00143 -0.00313 -0.00170 2.54950 R5 1.84884 -0.00071 0.00374 -0.00736 -0.00361 1.84523 R6 2.60942 -0.00044 -0.00000 -0.00065 -0.00065 2.60877 R7 2.56052 0.00010 -0.00176 0.00317 0.00141 2.56194 R8 2.49683 -0.00047 -0.00313 0.00479 0.00166 2.49849 R9 2.55451 -0.00154 -0.00047 -0.00129 -0.00177 2.55275 R10 2.49575 0.00025 0.00055 -0.00064 -0.00009 2.49566 R11 2.53584 0.00005 0.00208 -0.00350 -0.00141 2.53442 R12 2.74844 -0.00019 -0.00116 0.00159 0.00043 2.74887 R13 2.45668 0.00027 -0.00092 0.00187 0.00095 2.45763 R14 2.60469 -0.00055 -0.00163 0.00195 0.00032 2.60501 R15 2.18803 0.00008 -0.00048 0.00085 0.00038 2.18841 R16 2.04170 -0.00016 0.00017 -0.00061 -0.00044 2.04126 R17 2.04156 -0.00006 0.00036 -0.00075 -0.00038 2.04118 R18 2.86662 -0.00064 -0.00030 -0.00101 -0.00131 2.86531 R19 2.05451 0.00039 0.00095 -0.00081 0.00014 2.05465 R20 2.06611 0.00002 0.00121 -0.00201 -0.00080 2.06531 R21 2.93439 -0.00033 -0.00271 0.00398 0.00127 2.93565 R22 2.78318 0.00031 0.00150 -0.00224 -0.00074 2.78244 R23 2.80796 -0.00015 0.00125 -0.00260 -0.00135 2.80661 R24 2.79097 -0.00126 0.00097 -0.00446 -0.00348 2.78749 R25 2.97196 0.00038 -0.00052 0.00211 0.00160 2.97356 R26 2.54344 -0.00008 -0.00003 -0.00003 -0.00006 2.54338 R27 2.04674 -0.00011 0.00014 -0.00046 -0.00033 2.04641 R28 2.75470 -0.00022 0.00107 -0.00205 -0.00098 2.75372 R29 2.53404 0.00076 -0.00177 0.00405 0.00228 2.53632 R30 2.05638 -0.00004 0.00035 -0.00068 -0.00033 2.05605 R31 2.50937 0.00089 -0.00185 0.00418 0.00233 2.51170 R32 2.79254 0.00005 -0.00010 0.00027 0.00017 2.79271 R33 2.05129 -0.00004 0.00071 -0.00128 -0.00057 2.05072 R34 2.58495 0.00015 -0.00006 0.00029 0.00023 2.58518 R35 2.04125 -0.00009 0.00025 -0.00060 -0.00035 2.04090 R36 2.78724 0.00007 -0.00043 0.00088 0.00045 2.78769 R37 2.64787 -0.00002 -0.00100 0.00167 0.00066 2.64853 R38 2.64765 -0.00037 -0.00115 0.00135 0.00020 2.64785 R39 2.61795 0.00031 0.00042 -0.00024 0.00018 2.61813 R40 2.04972 -0.00006 0.00073 -0.00136 -0.00062 2.04910 R41 2.64616 -0.00022 -0.00079 0.00101 0.00021 2.64637 R42 2.04879 -0.00005 0.00044 -0.00086 -0.00041 2.04838 R43 2.64391 -0.00013 -0.00038 0.00044 0.00006 2.64397 R44 2.71714 0.00018 0.00112 -0.00157 -0.00045 2.71669 R45 2.61993 0.00036 0.00061 -0.00049 0.00012 2.62005 R46 2.04917 -0.00008 0.00043 -0.00089 -0.00046 2.04871 R47 2.04727 0.00005 0.00062 -0.00095 -0.00034 2.04694 A1 1.55429 -0.00034 -0.00235 0.00301 0.00066 1.55494 A2 1.87341 -0.00058 -0.00246 0.00152 -0.00094 1.87247 A3 1.79824 -0.00145 -0.00310 0.00113 -0.00197 1.79627 A4 1.79718 -0.00120 -0.00275 0.00085 -0.00190 1.79528 A5 1.91013 0.00076 -0.00098 0.00355 0.00258 1.91270 A6 2.09605 -0.00095 -0.00140 -0.00023 -0.00163 2.09441 A7 2.27700 0.00019 0.00237 -0.00333 -0.00096 2.27604 A8 1.95041 -0.00015 0.00006 -0.00056 -0.00050 1.94991 A9 1.99574 0.00143 0.00420 -0.00242 0.00178 1.99752 A10 2.16096 -0.00074 -0.00290 0.00244 -0.00046 2.16051 A11 2.12648 -0.00069 -0.00131 -0.00002 -0.00133 2.12515 A12 1.92346 0.00045 0.00262 -0.00310 -0.00048 1.92297 A13 2.21781 -0.00035 -0.00281 0.00354 0.00072 2.21853 A14 2.14188 -0.00010 0.00016 -0.00036 -0.00020 2.14168 A15 1.92715 -0.00047 0.00122 -0.00382 -0.00260 1.92455 A16 1.88718 0.00039 -0.00061 0.00394 0.00333 1.89050 A17 1.90257 -0.00008 -0.00124 0.00003 -0.00121 1.90136 A18 1.96140 0.00006 -0.00154 0.00347 0.00193 1.96334 A19 1.87396 0.00009 0.00050 -0.00173 -0.00124 1.87272 A20 1.91100 -0.00000 0.00169 -0.00204 -0.00035 1.91065 A21 1.97886 0.00001 -0.00231 0.00382 0.00147 1.98034 A22 2.00769 0.00074 0.00501 -0.00600 -0.00100 2.00668 A23 1.99999 0.00006 -0.00081 0.00166 0.00083 2.00082 A24 2.12608 -0.00102 -0.00283 -0.00303 -0.00586 2.12023 A25 2.10118 0.00013 0.00232 0.00136 0.00368 2.10487 A26 2.03786 0.00028 0.00085 -0.00021 0.00065 2.03851 A27 2.14895 -0.00066 -0.00325 0.00173 -0.00152 2.14742 A28 1.94089 0.00036 0.00069 0.00002 0.00072 1.94161 A29 2.07539 0.00003 0.00196 -0.00076 0.00121 2.07659 A30 2.10730 -0.00030 -0.00137 0.00038 -0.00100 2.10631 A31 2.10339 -0.00040 -0.00051 -0.00056 -0.00107 2.10232 A32 2.08244 0.00027 0.00094 -0.00054 0.00040 2.08284 A33 2.09726 0.00013 -0.00044 0.00113 0.00069 2.09796 A34 2.11370 -0.00035 0.00022 -0.00160 -0.00138 2.11232 A35 2.07532 -0.00002 -0.00006 -0.00013 -0.00019 2.07513 A36 2.07740 0.00037 -0.00053 0.00231 0.00177 2.07917 A37 2.00047 0.00030 -0.00000 0.00161 0.00161 2.00208 A38 2.07154 -0.00010 -0.00073 0.00042 -0.00029 2.07125 A39 2.18836 -0.00021 -0.00088 0.00023 -0.00063 2.18773 A40 2.17989 -0.00119 0.00208 -0.00650 -0.00442 2.17547 A41 2.06729 -0.00115 -0.00158 -0.00036 -0.00195 2.06534 A42 2.13804 0.00049 0.00271 -0.00280 -0.00010 2.13794 A43 2.06549 0.00068 -0.00152 0.00473 0.00320 2.06870 A44 2.18157 0.00052 0.00026 0.00053 0.00079 2.18236 A45 2.03376 -0.00045 0.00177 -0.00309 -0.00132 2.03243 A46 2.13589 0.00078 0.00333 -0.00464 -0.00131 2.13458 A47 1.94157 -0.00070 -0.00125 0.00015 -0.00110 1.94047 A48 1.94499 -0.00001 -0.00203 0.00351 0.00147 1.94646 A49 1.99174 0.00028 0.00168 -0.00201 -0.00033 1.99141 A50 2.19255 0.00009 -0.00002 0.00025 0.00023 2.19279 A51 2.09886 -0.00037 -0.00168 0.00173 0.00005 2.09891 A52 1.93150 0.00027 0.00189 -0.00242 -0.00054 1.93096 A53 2.10300 -0.00030 -0.00007 -0.00098 -0.00105 2.10195 A54 2.24867 0.00003 -0.00181 0.00342 0.00161 2.25028 A55 1.99681 -0.00007 -0.00134 0.00194 0.00060 1.99741 A56 2.07853 -0.00011 -0.00087 0.00122 0.00035 2.07888 A57 2.20783 0.00018 0.00220 -0.00317 -0.00097 2.20686 A58 2.11648 0.00014 0.00193 -0.00286 -0.00093 2.11555 A59 2.08746 -0.00007 -0.00080 0.00116 0.00035 2.08781 A60 2.07925 -0.00006 -0.00113 0.00171 0.00058 2.07983 A61 2.10663 0.00002 0.00075 -0.00118 -0.00043 2.10620 A62 2.10015 0.00000 -0.00135 0.00232 0.00097 2.10112 A63 2.07637 -0.00003 0.00060 -0.00113 -0.00053 2.07584 A64 2.08755 -0.00001 0.00130 -0.00220 -0.00090 2.08665 A65 2.10299 0.00001 0.00111 -0.00186 -0.00075 2.10224 A66 2.09264 -0.00000 -0.00241 0.00406 0.00165 2.09429 A67 2.09907 -0.00001 -0.00281 0.00473 0.00192 2.10099 A68 2.09103 0.00007 0.00114 -0.00174 -0.00060 2.09043 A69 2.09309 -0.00006 0.00167 -0.00300 -0.00132 2.09176 A70 2.08830 -0.00002 0.00203 -0.00353 -0.00150 2.08680 A71 2.09191 0.00002 -0.00252 0.00436 0.00184 2.09375 A72 2.10297 0.00000 0.00049 -0.00083 -0.00034 2.10264 A73 2.10555 0.00008 -0.00014 0.00047 0.00033 2.10588 A74 2.07724 -0.00003 -0.00200 0.00333 0.00133 2.07857 A75 2.10040 -0.00005 0.00213 -0.00379 -0.00166 2.09874 A76 3.14336 -0.00017 -0.00158 -0.00521 -0.00679 3.13657 A77 3.14176 -0.00001 -0.00006 -0.00024 -0.00030 3.14146 D1 0.00511 0.00027 0.00412 0.00385 0.00797 0.01308 D2 3.13776 0.00016 0.00264 0.00094 0.00359 3.14135 D3 -0.00684 -0.00025 -0.00409 -0.00353 -0.00761 -0.01445 D4 3.12885 -0.00010 -0.00260 -0.00022 -0.00284 3.12601 D5 -0.87174 0.00015 0.00253 -0.00528 -0.00275 -0.87449 D6 1.68861 -0.00062 0.00128 -0.01415 -0.01287 1.67574 D7 2.90674 -0.00017 0.00271 -0.01504 -0.01233 2.89441 D8 -0.00740 0.00000 -0.00041 0.00105 0.00064 -0.00676 D9 3.13576 -0.00007 -0.00110 -0.00055 -0.00165 3.13411 D10 0.00374 0.00014 0.00254 0.00007 0.00261 0.00635 D11 -3.12866 -0.00004 0.00537 -0.01001 -0.00463 -3.13329 D12 -0.00500 0.00022 0.00332 0.00162 0.00496 -0.00004 D13 3.13185 0.00013 0.00182 0.00036 0.00219 3.13404 D14 0.00778 -0.00013 -0.00180 -0.00168 -0.00348 0.00431 D15 -3.13534 -0.00007 -0.00113 -0.00011 -0.00124 -3.13658 D16 0.00076 -0.00023 -0.00386 -0.00111 -0.00496 -0.00421 D17 3.13363 -0.00007 -0.00658 0.00848 0.00191 3.13554 D18 -3.13544 -0.00013 -0.00213 0.00031 -0.00181 -3.13725 D19 -0.00257 0.00004 -0.00484 0.00990 0.00506 0.00249 D20 -0.86421 0.00022 -0.00516 0.01871 0.01355 -0.85067 D21 -3.01660 0.00019 -0.00362 0.01423 0.01061 -3.00600 D22 1.19041 0.00001 -0.00459 0.01439 0.00980 1.20021 D23 2.27150 0.00011 -0.00705 0.01718 0.01013 2.28163 D24 0.11911 0.00008 -0.00550 0.01269 0.00719 0.12630 D25 -1.95706 -0.00010 -0.00647 0.01286 0.00639 -1.95068 D26 -0.00185 -0.00020 -0.00293 -0.00301 -0.00593 -0.00778 D27 -3.13503 -0.00010 -0.00155 -0.00027 -0.00181 -3.13684 D28 -0.00367 -0.00000 -0.00035 0.00018 -0.00017 -0.00384 D29 -3.14036 0.00007 0.00138 0.00118 0.00256 -3.13780 D30 1.20461 -0.00058 -0.00991 -0.02510 -0.03502 1.16959 D31 -1.31155 -0.00044 -0.01151 -0.01468 -0.02620 -1.33775 D32 -2.61454 -0.00028 -0.01151 -0.01451 -0.02602 -2.64056 D33 -2.96992 -0.00037 -0.01089 -0.02039 -0.03129 -3.00120 D34 0.79712 -0.00024 -0.01249 -0.00997 -0.02247 0.77465 D35 -0.50588 -0.00007 -0.01249 -0.00981 -0.02229 -0.52816 D36 -0.86753 -0.00028 -0.00941 -0.02197 -0.03138 -0.89891 D37 2.89950 -0.00014 -0.01100 -0.01155 -0.02256 2.87694 D38 1.59651 0.00002 -0.01101 -0.01138 -0.02238 1.57413 D39 -0.04083 -0.00009 -0.00529 0.00596 0.00065 -0.04018 D40 -2.56051 -0.00019 -0.00257 0.00322 0.00064 -2.55987 D41 2.46587 -0.00049 -0.00613 -0.00139 -0.00751 2.45836 D42 -0.05381 -0.00058 -0.00341 -0.00413 -0.00752 -0.06134 D43 0.07865 -0.00023 -0.00280 0.00239 -0.00040 0.07824 D44 2.66187 -0.00015 -0.00339 0.00533 0.00195 2.66382 D45 -2.37777 -0.00052 -0.00066 -0.00909 -0.00975 -2.38752 D46 0.20545 -0.00045 -0.00125 -0.00615 -0.00740 0.19805 D47 -2.90001 0.00025 0.00323 -0.00079 0.00243 -2.89758 D48 0.25622 0.00020 0.00401 -0.00365 0.00036 0.25658 D49 -0.30918 -0.00002 -0.00058 0.00224 0.00166 -0.30752 D50 2.84705 -0.00007 0.00020 -0.00062 -0.00041 2.84664 D51 2.25998 0.00002 0.00097 0.00181 0.00279 2.26277 D52 -0.86697 -0.00004 0.00175 -0.00104 0.00071 -0.86626 D53 0.11519 -0.00005 -0.00062 -0.00702 -0.00764 0.10755 D54 3.09278 0.00017 -0.00292 0.00304 0.00013 3.09291 D55 -2.43447 -0.00014 0.00182 -0.00951 -0.00769 -2.44215 D56 0.54313 0.00008 -0.00047 0.00055 0.00008 0.54321 D57 1.29150 -0.00030 -0.00102 -0.00865 -0.00967 1.28183 D58 -2.01409 -0.00008 -0.00331 0.00142 -0.00190 -2.01599 D59 -0.18841 0.00011 0.00173 -0.00339 -0.00165 -0.19006 D60 -2.54992 0.00011 0.00280 -0.00394 -0.00114 -2.55106 D61 2.32515 0.00038 0.00427 -0.00402 0.00024 2.32539 D62 -0.03636 0.00038 0.00534 -0.00458 0.00075 -0.03560 D63 3.13526 0.00004 0.00317 -0.00390 -0.00073 3.13453 D64 -0.20418 0.00009 0.00098 -0.00055 0.00043 -0.20375 D65 -0.02109 0.00010 0.00240 -0.00103 0.00136 -0.01973 D66 2.92265 0.00015 0.00020 0.00232 0.00252 2.92518 D67 -2.81416 -0.00012 -0.00260 0.00020 -0.00241 -2.81656 D68 0.54295 -0.00004 0.00477 -0.01035 -0.00558 0.53737 D69 0.52089 -0.00013 -0.00049 -0.00290 -0.00340 0.51749 D70 -2.40519 -0.00005 0.00688 -0.01345 -0.00657 -2.41176 D71 -0.28839 0.00014 -0.00056 0.00562 0.00507 -0.28332 D72 2.62103 0.00007 -0.00847 0.01703 0.00856 2.62959 D73 2.71622 0.00006 -0.00181 0.00660 0.00480 2.72102 D74 -0.25433 -0.00001 0.00105 -0.00419 -0.00315 -0.25747 D75 -0.15653 0.00001 0.00087 0.00681 0.00768 -0.14885 D76 2.97562 -0.00011 -0.00068 0.00372 0.00304 2.97866 D77 1.15922 0.00032 0.00119 0.00650 0.00769 1.16692 D78 -1.99182 0.00021 -0.00035 0.00341 0.00306 -1.98876 D79 -2.76378 0.00006 0.00043 0.00575 0.00618 -2.75760 D80 0.36837 -0.00005 -0.00112 0.00266 0.00155 0.36992 D81 0.00746 0.00021 0.00345 0.00270 0.00615 0.01361 D82 -3.13947 0.00012 0.00156 0.00163 0.00319 -3.13628 D83 -3.12760 0.00004 0.00180 -0.00093 0.00087 -3.12673 D84 0.00866 -0.00005 -0.00009 -0.00200 -0.00209 0.00657 D85 -3.01329 -0.00005 -0.00093 -0.00064 -0.00156 -3.01485 D86 0.12894 -0.00004 -0.00084 -0.00051 -0.00134 0.12760 D87 0.13386 0.00004 0.00105 0.00047 0.00152 0.13538 D88 -3.00710 0.00005 0.00113 0.00061 0.00174 -3.00536 D89 -3.13384 0.00001 -0.00029 0.00072 0.00043 -3.13341 D90 0.01696 0.00001 0.00042 -0.00038 0.00004 0.01700 D91 0.00712 -0.00000 -0.00037 0.00058 0.00021 0.00733 D92 -3.12527 0.00000 0.00033 -0.00051 -0.00018 -3.12544 D93 3.13543 -0.00001 0.00007 -0.00049 -0.00042 3.13501 D94 -0.00500 -0.00000 -0.00003 -0.00014 -0.00017 -0.00517 D95 -0.00554 -0.00000 0.00015 -0.00036 -0.00021 -0.00575 D96 3.13722 0.00000 0.00005 -0.00001 0.00004 3.13726 D97 -0.00371 0.00000 0.00017 -0.00023 -0.00006 -0.00377 D98 -3.14083 0.00000 0.00056 -0.00087 -0.00031 -3.14113 D99 3.12880 -0.00000 -0.00053 0.00086 0.00033 3.12913 D100 -0.00832 -0.00000 -0.00015 0.00023 0.00009 -0.00823 D101 -0.00135 0.00000 0.00024 -0.00035 -0.00010 -0.00145 D102 -3.14012 -0.00000 -0.00004 -0.00002 -0.00006 -3.14018 D103 3.13579 0.00000 -0.00013 0.00027 0.00014 3.13593 D104 -0.00298 -0.00000 -0.00041 0.00060 0.00018 -0.00280 D105 0.00291 -0.00001 -0.00046 0.00057 0.00011 0.00302 D106 -3.14015 -0.00000 -0.00026 0.00040 0.00015 -3.14001 D107 -3.14151 -0.00000 -0.00018 0.00024 0.00006 -3.14144 D108 -0.00138 0.00000 0.00003 0.00008 0.00010 -0.00128 D109 0.00058 0.00001 0.00026 -0.00021 0.00005 0.00063 D110 3.14100 0.00000 0.00036 -0.00056 -0.00020 3.14080 D111 -3.13953 0.00000 0.00006 -0.00005 0.00001 -3.13953 D112 0.00088 -0.00000 0.00016 -0.00040 -0.00024 0.00064 Item Value Threshold Converged? Maximum Force 0.001542 0.000002 NO RMS Force 0.000361 0.000001 NO Maximum Displacement 0.143492 0.000006 NO RMS Displacement 0.023602 0.000004 NO Predicted change in Energy=-8.983474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.579965 5.348269 7.257853 2 9 0 -1.132711 7.961459 3.823441 3 9 0 3.860336 9.638617 3.816202 4 8 0 3.101963 5.656627 4.894147 5 1 0 3.278135 5.405997 3.966998 6 7 0 5.306577 7.354634 0.958685 7 7 0 4.425166 5.982302 2.509165 8 7 0 4.974090 7.067070 3.098037 9 7 0 2.037840 7.561829 8.473331 10 7 0 -0.332317 9.346589 15.490278 11 6 0 4.646354 6.201034 1.225679 12 6 0 5.491166 7.874468 2.160250 13 6 0 4.928032 7.210729 4.544832 14 6 0 3.521163 6.962335 5.052820 15 6 0 2.404585 8.032247 4.905012 16 6 0 1.046079 7.539395 4.562431 17 6 0 0.095478 8.395141 4.143505 18 6 0 0.324885 9.828432 4.271944 19 6 0 1.613007 10.198947 4.202203 20 6 0 2.645305 9.372964 4.338983 21 6 0 3.041873 7.615812 6.282138 22 6 0 2.259455 6.952454 7.345989 23 6 0 0.953015 5.556472 8.839597 24 6 0 1.298391 6.782946 9.337539 25 6 0 0.948303 7.319488 10.666343 26 6 0 0.330840 6.515854 11.634447 27 6 0 -0.001882 7.033903 12.875580 28 6 0 0.286801 8.373309 13.165013 29 6 0 0.908567 9.185371 12.210275 30 6 0 1.235303 8.656720 10.970889 31 6 0 -0.054839 8.915201 14.452008 32 1 0 4.319637 5.506206 0.465890 33 1 0 5.978690 8.808439 2.398433 34 1 0 0.823058 6.484581 4.664087 35 1 0 -0.494467 10.460170 4.608613 36 1 0 3.664630 8.409508 6.681972 37 1 0 0.372577 4.773831 9.305389 38 1 0 0.113338 5.474367 11.425201 39 1 0 -0.478963 6.408935 13.621747 40 1 0 1.130285 10.220971 12.442028 41 1 0 1.716209 9.275647 10.223249 42 1 0 5.294035 8.201818 4.801641 43 1 0 5.575044 6.454913 4.997134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.097309 0.000000 3 F 5.954170 5.267203 0.000000 4 O 2.828192 4.938737 4.194442 0.000000 5 H 3.703626 5.099662 4.275134 0.976451 0.000000 6 N 7.588982 7.073860 3.933649 4.819897 4.118459 7 N 5.572001 6.044367 3.923776 2.746828 1.942442 8 N 5.637236 6.214432 2.892934 2.953001 2.527948 9 N 2.566492 5.642125 5.415108 4.191982 5.147134 10 N 9.349664 11.776006 12.407566 11.734058 12.702348 11 C 6.820343 6.576097 4.375570 4.017360 3.165270 12 C 6.903965 6.830045 2.917877 4.254562 3.775605 13 C 4.694549 6.149520 2.750548 2.423176 2.512590 14 C 3.351958 4.916112 2.967617 1.380500 1.913181 15 C 3.663277 3.699630 2.425932 2.475889 2.922354 16 C 3.514451 2.339095 3.589379 2.807403 3.144520 17 C 4.602857 1.341257 3.978381 4.135441 4.369834 18 C 5.528358 2.410670 3.569754 5.050075 5.326595 19 C 5.732990 3.562131 2.348075 4.829953 5.079404 20 C 5.084576 4.065899 1.349138 3.785221 4.034312 21 C 2.868963 4.857140 3.292790 2.401778 3.209203 22 C 1.744387 4.993318 4.715686 2.898365 3.853158 23 C 1.714156 5.941047 7.095839 4.493839 5.401023 24 C 2.542180 6.140393 6.723361 4.925973 5.887113 25 C 3.987794 7.181090 7.796328 6.381348 7.346482 26 C 4.698739 8.077350 9.128744 7.338191 8.289036 27 C 6.074739 9.169534 10.186933 8.673755 9.631793 28 C 6.761485 9.457780 10.088183 9.149466 10.117139 29 C 6.300842 8.718014 8.909481 8.413606 9.372841 30 C 4.985105 7.561540 7.684041 7.029351 7.987169 31 C 8.194599 10.725571 11.356598 10.580001 11.548103 32 H 7.325401 6.857806 5.339697 4.595085 3.654110 33 H 7.411850 7.302057 2.680799 4.943486 4.618441 34 H 2.931166 2.590923 4.460035 2.435538 2.770683 35 H 6.119908 2.695813 4.501908 6.007484 6.339469 36 H 3.748153 5.602359 3.124364 3.330355 4.067130 37 H 2.445438 6.517562 8.121686 5.261933 6.110673 38 H 4.419693 8.094753 9.448696 7.184690 8.102186 39 H 6.772248 9.942058 11.198620 9.463615 10.408451 40 H 7.128892 9.192747 9.066267 9.038322 9.981151 41 H 4.923051 7.127481 6.766040 6.589154 7.520272 42 H 5.288670 6.505206 2.256319 3.360317 3.546420 43 H 4.721882 6.974325 3.804050 2.600769 2.727123 6 7 8 9 10 6 N 0.000000 7 N 2.250371 0.000000 8 N 2.184048 1.350855 0.000000 9 N 8.197407 6.615550 6.144928 0.000000 10 N 15.714077 14.228892 13.671935 7.618436 0.000000 11 C 1.355719 1.320646 2.088816 7.822057 15.432449 12 C 1.322141 2.199635 1.341158 7.202652 14.620867 13 C 3.608941 2.430195 1.454639 4.889743 12.330287 14 C 4.483698 2.871910 2.437857 3.776179 11.378686 15 C 4.945120 3.745011 3.286196 3.617830 11.012084 16 C 5.583276 4.249549 4.218627 4.034753 11.161710 17 C 6.195263 5.219104 5.163103 4.818150 11.394628 18 C 6.474150 5.891724 5.533380 5.071820 11.247894 19 C 5.679171 5.343661 4.724904 5.037600 11.486142 20 C 4.752098 4.244140 3.504331 4.554345 11.542024 21 C 5.791049 4.337878 3.764715 2.410876 9.958443 22 C 7.088325 5.387612 5.042567 1.300519 8.875732 23 C 9.181267 7.232671 7.170528 2.309210 7.761999 24 C 9.305782 7.552777 7.247267 1.378513 6.862046 25 C 10.641165 8.967507 8.576126 2.460715 5.386973 26 C 11.808193 10.015935 9.733135 3.741734 4.829107 27 C 13.049712 11.321094 10.970950 4.880468 3.506331 28 C 13.237458 11.678616 11.181276 5.073117 2.595658 29 C 12.218526 10.804520 10.200420 4.227990 3.510585 30 C 10.886456 9.430192 8.859307 2.842648 4.833035 31 C 14.603079 13.088309 12.554616 6.477307 1.158057 32 H 2.152576 2.100661 3.129345 8.576205 16.190165 33 H 2.153638 3.226879 2.128622 7.347702 14.543549 34 H 5.881237 4.227429 4.474693 4.140833 11.257548 35 H 7.524522 6.975799 6.610604 5.454265 10.939698 36 H 6.046880 4.886928 4.044925 2.563976 9.718023 37 H 10.033562 8.004532 8.060030 3.352365 7.723979 38 H 11.834403 9.916932 9.772680 4.095698 5.631836 39 H 13.954209 12.154093 11.870864 5.845481 3.484641 40 H 12.550875 11.290895 10.584522 4.862638 3.492217 41 H 10.119940 8.814287 8.140040 2.470391 5.651822 42 H 3.935249 3.307058 2.071783 4.949111 12.133149 43 H 4.146160 2.781290 2.083855 5.081439 12.384054 11 12 13 14 15 11 C 0.000000 12 C 2.094639 0.000000 13 C 3.480748 2.538484 0.000000 14 C 4.061114 3.616610 1.516256 0.000000 15 C 4.681492 4.133473 2.678135 1.553481 0.000000 16 C 5.087938 5.063749 3.895881 2.588343 1.485195 17 C 5.834234 5.772161 4.991740 3.822970 2.458365 18 C 6.411930 5.913348 5.302433 4.363538 2.819966 19 C 5.834741 4.961139 4.476185 3.852306 2.411457 20 C 4.874218 3.884751 3.150947 2.662296 1.475078 21 C 5.490332 4.801656 2.596135 1.472404 1.573541 22 C 6.612119 6.179479 3.877433 2.617370 2.673085 23 C 8.486929 8.401286 6.081310 4.786597 4.870059 24 C 8.794871 8.383571 6.027216 4.830291 4.736213 25 C 10.200620 9.659152 7.302257 6.185370 5.985124 26 C 11.272322 10.873602 8.478188 7.327709 7.203136 27 C 12.570599 12.070560 9.681771 8.579775 8.385567 28 C 12.894657 12.183557 9.859013 8.846446 8.533987 29 C 11.980763 11.123026 8.877744 7.937046 7.545504 30 C 10.612954 9.815888 7.551248 6.566554 6.209030 31 C 14.296982 13.525111 11.219909 10.244325 9.898157 32 H 1.080189 3.138789 4.462433 4.878299 5.454733 33 H 3.154208 1.080144 2.874645 4.061196 4.433919 34 H 5.149820 5.476516 4.170411 2.767514 2.225880 35 H 7.484152 6.964778 6.321900 5.343917 3.793041 36 H 5.967602 4.905963 2.756922 2.183810 2.210798 37 H 9.251151 9.320242 7.025208 5.726035 5.840346 38 H 11.185103 10.978198 8.575296 7.377977 7.369222 39 H 13.415461 13.006004 10.595700 9.472790 9.323704 40 H 12.422927 11.412201 9.265535 8.422315 7.951161 41 H 9.949637 9.012523 6.842815 5.944964 5.504866 42 H 4.148510 2.668889 1.087274 2.177725 2.896267 43 H 3.892402 3.173340 1.092914 2.116367 3.542356 16 17 18 19 20 16 C 0.000000 17 C 1.345898 0.000000 18 C 2.417477 1.457206 0.000000 19 C 2.743062 2.357977 1.342163 0.000000 20 C 2.443242 2.737876 2.365649 1.329134 0.000000 21 C 2.635608 3.723218 4.039627 3.611146 2.649660 22 C 3.092730 4.125536 4.632879 4.565195 3.879411 23 C 4.715378 5.553980 6.285511 6.594967 6.138810 24 C 4.841233 5.569934 5.990238 6.175737 5.788604 25 C 6.108654 6.665715 6.897230 7.107617 6.865279 26 C 7.181408 7.726664 8.073392 8.393295 8.169677 27 C 8.394176 8.838076 9.052001 9.372985 9.238631 28 C 8.676193 9.023563 9.011410 9.242497 9.190248 29 C 7.824172 8.146065 7.985694 8.102642 8.062797 30 C 6.507884 6.926818 6.861314 6.952427 6.817866 31 C 10.045327 10.322708 10.227995 10.463662 10.477290 32 H 5.624205 6.301929 7.008974 6.580858 5.723289 33 H 5.533896 6.150468 6.042842 4.924052 3.898188 34 H 1.082914 2.109648 3.403423 3.825424 3.430602 35 H 3.302475 2.197431 1.088015 2.162140 3.333600 36 H 3.479420 4.379825 4.356085 3.682459 2.730727 37 H 5.531509 6.311555 7.133501 7.550699 7.140203 38 H 7.227168 7.845658 8.376856 8.760272 8.474928 39 H 9.256073 9.701138 9.987890 10.366694 10.233094 40 H 8.323821 8.559788 8.219065 8.253983 8.286962 41 H 5.958902 6.353374 6.136724 6.092302 5.957960 42 H 4.305945 5.243616 5.255369 4.230582 2.932815 43 H 4.677243 5.875271 6.282571 5.508852 4.187070 21 22 23 24 25 21 C 0.000000 22 C 1.477836 0.000000 23 C 3.891633 2.426194 0.000000 24 C 3.615089 2.217803 1.368017 0.000000 25 C 4.867452 3.588674 2.538749 1.475181 0.000000 26 C 6.099740 4.722399 3.019719 2.506647 1.401541 27 C 7.285365 5.974668 4.402702 3.777754 2.421805 28 C 7.452395 6.306443 5.204578 4.266394 2.791321 29 C 6.492867 5.520154 4.953015 3.765132 2.422153 30 C 5.131430 4.134406 3.772748 2.486532 1.401180 31 C 8.833165 7.726826 6.617854 5.703993 4.228931 32 H 6.317583 7.326100 9.025278 9.458549 10.895096 33 H 5.013025 6.461865 8.793253 8.611563 9.791838 34 H 2.970003 3.078107 4.279388 4.707028 6.061339 35 H 4.837019 5.232723 6.636466 6.252924 6.974350 36 H 1.085194 2.130361 4.488654 3.911116 4.943863 37 H 4.933766 3.485105 1.079998 2.212398 2.943472 38 H 6.293902 4.840509 2.719769 2.734056 2.162754 39 H 8.229380 6.868732 5.064209 4.653311 3.405967 40 H 6.955951 6.158558 5.896311 4.635313 3.406578 41 H 4.477141 3.737775 4.040943 2.678173 2.147689 42 H 2.758171 4.152504 6.492103 6.209085 7.352456 43 H 3.068530 4.093629 6.077407 6.102171 7.368456 26 27 28 29 30 26 C 0.000000 27 C 1.385456 0.000000 28 C 2.407220 1.400399 0.000000 29 C 2.791356 2.429067 1.399129 0.000000 30 C 2.416955 2.791417 2.407105 1.386473 0.000000 31 C 3.720788 2.455038 1.437610 2.454895 3.721487 32 H 11.902376 13.229126 13.629077 12.771148 11.392711 33 H 11.066080 12.193721 12.186311 11.050813 9.798456 34 H 6.987788 8.271088 8.724712 8.015394 6.683104 35 H 8.099451 8.962404 8.841796 7.834468 6.835430 36 H 6.263154 7.327781 7.310325 6.225752 4.935337 37 H 2.908762 4.241981 5.278285 5.309174 4.312193 38 H 1.084337 2.132845 3.385395 3.875601 3.404787 39 H 2.148621 1.083954 2.157258 3.409705 3.875344 40 H 3.875460 3.409864 2.155928 1.084129 2.149921 41 H 3.395171 3.874547 3.392844 2.146790 1.083193 42 H 8.611795 9.726215 9.749245 8.665308 7.398639 43 H 8.459274 9.669915 9.917661 9.014478 7.705002 31 32 33 34 35 31 C 0.000000 32 H 15.045557 0.000000 33 H 13.479746 4.170362 0.000000 34 H 10.123340 5.550508 6.092130 0.000000 35 H 9.973597 8.054781 7.036680 4.188586 0.000000 36 H 8.629231 6.891869 4.884949 3.981424 5.079579 37 H 6.619767 9.708367 9.767937 4.967019 7.426030 38 H 4.585759 11.738844 11.269469 6.872910 8.467203 39 H 2.674057 14.032749 13.168966 9.052107 9.881767 40 H 2.673869 13.260047 11.241711 8.634313 8.003714 41 H 4.598797 10.779266 8.922711 6.284270 6.149336 42 H 11.056625 5.197548 2.571411 4.791394 6.216443 43 H 11.275781 4.796693 3.529201 4.763736 7.282307 36 37 38 39 40 36 H 0.000000 37 H 5.562200 0.000000 38 H 6.612484 2.247567 0.000000 39 H 8.326592 4.693573 2.459482 0.000000 40 H 6.548477 6.331189 4.959674 4.302677 0.000000 41 H 4.133665 4.786873 4.296931 4.958488 2.481919 42 H 2.496746 7.500372 8.840257 10.692810 8.932486 43 H 3.210732 6.960802 8.491864 10.537413 9.453334 41 42 43 41 H 0.000000 42 H 6.583903 0.000000 43 H 7.082332 1.780129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252303 0.0636472 0.0616754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9718675154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.007211 0.010374 -0.006323 Rot= 1.000000 -0.000281 0.000175 0.000494 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1693 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3414 2671. Error on total polarization charges = 0.00854 SCF Done: E(RM062X) = -1754.22013960 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000083647 -0.000141997 -0.000581600 2 9 0.000154233 0.000012764 0.000178405 3 9 0.000251712 -0.000047055 -0.000421829 4 8 -0.000143785 0.000791658 0.002742877 5 1 0.000492928 -0.000518105 -0.001519768 6 7 0.000022015 -0.000129148 -0.000233662 7 7 0.000402823 0.000247647 -0.000401268 8 7 -0.000476070 0.000014922 0.000695858 9 7 -0.000373401 -0.000189046 0.000153764 10 7 0.000171939 0.000024826 -0.000402653 11 6 0.000614123 0.001521268 0.000142809 12 6 -0.000379869 -0.001143233 -0.000804953 13 6 -0.000070272 -0.000565206 0.000373337 14 6 -0.000615723 -0.000852505 -0.000221488 15 6 -0.000481838 0.001161197 -0.000518330 16 6 0.000008146 -0.000324602 0.000031110 17 6 -0.000082081 0.000514229 -0.000038736 18 6 0.000142664 -0.001114706 -0.000329255 19 6 0.000101268 0.001281748 -0.000015299 20 6 -0.000374116 -0.000735094 0.000495754 21 6 0.000259911 -0.000516762 0.000242385 22 6 -0.000127571 -0.000415593 0.000530335 23 6 0.000550928 0.000328953 -0.000181502 24 6 0.000133214 0.000474591 -0.000088537 25 6 0.000047479 0.000183227 -0.000007517 26 6 0.000196737 0.000484529 -0.000206215 27 6 0.000166202 0.000438197 -0.000154570 28 6 0.000075030 0.000124587 0.000006746 29 6 -0.000216013 -0.000537214 0.000118692 30 6 -0.000072606 -0.000572854 -0.000235647 31 6 -0.000384764 -0.000078664 0.000876689 32 1 0.000031332 0.000053118 -0.000110633 33 1 -0.000041976 0.000182523 -0.000113011 34 1 -0.000091899 0.000009358 0.000014130 35 1 -0.000024060 0.000093423 0.000030656 36 1 0.000012807 0.000249866 0.000060545 37 1 -0.000014775 -0.000042321 -0.000009663 38 1 0.000027168 -0.000147103 -0.000104321 39 1 -0.000025908 0.000089053 0.000170655 40 1 -0.000044235 0.000031874 0.000134367 41 1 0.000084682 -0.000047275 -0.000250189 42 1 -0.000184275 0.000031232 -0.000144618 43 1 0.000361545 -0.000226305 0.000096148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742877 RMS 0.000484032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029369 RMS 0.000386462 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-05 DEPred=-8.98D-05 R= 1.18D-01 Trust test= 1.18D-01 RLast= 9.53D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00777 0.01001 0.01055 0.01103 0.01208 Eigenvalues --- 0.01431 0.01556 0.01574 0.01578 0.01640 Eigenvalues --- 0.01716 0.01782 0.01789 0.01843 0.01948 Eigenvalues --- 0.02044 0.02091 0.02097 0.02100 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02189 0.02206 Eigenvalues --- 0.02211 0.02213 0.02320 0.02380 0.02441 Eigenvalues --- 0.02492 0.02511 0.02548 0.02569 0.02684 Eigenvalues --- 0.02774 0.03005 0.04490 0.04957 0.05314 Eigenvalues --- 0.06154 0.09160 0.09233 0.10919 0.12432 Eigenvalues --- 0.12899 0.15688 0.15864 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16146 0.17923 0.18596 0.20489 0.20893 Eigenvalues --- 0.22020 0.22609 0.22729 0.23034 0.23164 Eigenvalues --- 0.23501 0.23807 0.24103 0.24464 0.24560 Eigenvalues --- 0.24630 0.24933 0.24990 0.24999 0.25000 Eigenvalues --- 0.25000 0.28879 0.30114 0.30398 0.31097 Eigenvalues --- 0.31364 0.32700 0.33463 0.34175 0.34532 Eigenvalues --- 0.34870 0.34977 0.35040 0.35226 0.35299 Eigenvalues --- 0.35390 0.35435 0.35446 0.35494 0.35632 Eigenvalues --- 0.35817 0.35937 0.35950 0.36011 0.38164 Eigenvalues --- 0.39962 0.41888 0.42491 0.45650 0.46019 Eigenvalues --- 0.46605 0.47018 0.47860 0.48382 0.48652 Eigenvalues --- 0.49450 0.50338 0.52136 0.53269 0.54233 Eigenvalues --- 0.55214 0.56015 0.57138 0.58701 0.61333 Eigenvalues --- 0.63856 0.64490 1.29501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.42015286D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65718 0.63143 -0.28860 Iteration 1 RMS(Cart)= 0.01741522 RMS(Int)= 0.00007839 Iteration 2 RMS(Cart)= 0.00016540 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29641 -0.00020 0.00003 -0.00024 -0.00021 3.29621 R2 3.23928 0.00011 -0.00015 0.00022 0.00007 3.23935 R3 2.53461 -0.00019 0.00034 -0.00022 0.00012 2.53473 R4 2.54950 0.00038 -0.00016 0.00018 0.00002 2.54953 R5 1.84523 0.00166 -0.00071 0.00137 0.00066 1.84589 R6 2.60877 -0.00050 0.00022 -0.00066 -0.00044 2.60833 R7 2.56194 -0.00111 0.00043 -0.00098 -0.00055 2.56138 R8 2.49849 -0.00066 0.00106 -0.00138 -0.00031 2.49817 R9 2.55275 -0.00043 0.00085 -0.00142 -0.00056 2.55218 R10 2.49566 0.00051 -0.00026 0.00055 0.00029 2.49595 R11 2.53442 0.00054 -0.00060 0.00083 0.00023 2.53465 R12 2.74887 0.00075 0.00045 0.00014 0.00060 2.74946 R13 2.45763 -0.00019 0.00016 -0.00016 -0.00000 2.45762 R14 2.60501 -0.00082 0.00074 -0.00134 -0.00061 2.60441 R15 2.18841 -0.00039 0.00012 -0.00019 -0.00007 2.18834 R16 2.04126 0.00004 0.00006 -0.00010 -0.00004 2.04122 R17 2.04118 0.00011 -0.00006 0.00011 0.00006 2.04123 R18 2.86531 0.00042 0.00060 -0.00045 0.00015 2.86546 R19 2.05465 -0.00007 -0.00054 0.00059 0.00005 2.05470 R20 2.06531 0.00041 -0.00035 0.00068 0.00033 2.06563 R21 2.93565 0.00028 0.00098 -0.00029 0.00069 2.93635 R22 2.78244 -0.00015 -0.00052 0.00030 -0.00022 2.78222 R23 2.80661 -0.00004 -0.00019 -0.00002 -0.00022 2.80640 R24 2.78749 -0.00011 0.00069 -0.00134 -0.00065 2.78684 R25 2.97356 0.00062 -0.00028 0.00097 0.00069 2.97425 R26 2.54338 -0.00003 0.00004 -0.00007 -0.00003 2.54335 R27 2.04641 0.00001 0.00004 -0.00008 -0.00004 2.04637 R28 2.75372 -0.00037 -0.00022 -0.00014 -0.00036 2.75335 R29 2.53632 0.00017 0.00014 0.00023 0.00037 2.53669 R30 2.05605 0.00008 -0.00007 0.00011 0.00004 2.05609 R31 2.51170 0.00033 0.00016 0.00027 0.00044 2.51214 R32 2.79271 -0.00024 -0.00000 -0.00018 -0.00019 2.79252 R33 2.05072 0.00021 -0.00017 0.00032 0.00014 2.05086 R34 2.58518 0.00008 -0.00005 0.00013 0.00008 2.58526 R35 2.04090 0.00003 -0.00001 -0.00000 -0.00001 2.04089 R36 2.78769 -0.00005 0.00007 -0.00007 -0.00000 2.78769 R37 2.64853 -0.00033 0.00030 -0.00048 -0.00019 2.64834 R38 2.64785 -0.00062 0.00053 -0.00101 -0.00048 2.64737 R39 2.61813 0.00031 -0.00028 0.00055 0.00027 2.61840 R40 2.04910 0.00015 -0.00017 0.00025 0.00008 2.04918 R41 2.64637 -0.00041 0.00034 -0.00064 -0.00030 2.64607 R42 2.04838 0.00008 -0.00009 0.00012 0.00003 2.04840 R43 2.64397 -0.00019 0.00018 -0.00032 -0.00015 2.64382 R44 2.71669 0.00046 -0.00043 0.00079 0.00037 2.71705 R45 2.62005 0.00046 -0.00036 0.00073 0.00037 2.62042 R46 2.04871 0.00005 -0.00007 0.00006 -0.00000 2.04870 R47 2.04694 0.00018 -0.00021 0.00036 0.00015 2.04709 A1 1.55494 -0.00063 0.00100 -0.00178 -0.00078 1.55417 A2 1.87247 0.00004 0.00160 -0.00190 -0.00030 1.87217 A3 1.79627 -0.00068 0.00229 -0.00401 -0.00172 1.79456 A4 1.79528 -0.00006 0.00208 -0.00266 -0.00057 1.79471 A5 1.91270 -0.00091 -0.00038 -0.00029 -0.00066 1.91204 A6 2.09441 0.00203 0.00129 0.00076 0.00205 2.09646 A7 2.27604 -0.00112 -0.00090 -0.00049 -0.00140 2.27464 A8 1.94991 -0.00007 0.00014 -0.00040 -0.00026 1.94965 A9 1.99752 0.00064 -0.00280 0.00428 0.00148 1.99900 A10 2.16051 -0.00044 0.00166 -0.00263 -0.00096 2.15954 A11 2.12515 -0.00020 0.00113 -0.00165 -0.00052 2.12464 A12 1.92297 0.00100 -0.00120 0.00266 0.00146 1.92444 A13 2.21853 -0.00064 0.00121 -0.00224 -0.00103 2.21750 A14 2.14168 -0.00037 -0.00001 -0.00042 -0.00043 2.14124 A15 1.92455 0.00197 0.00026 0.00224 0.00249 1.92704 A16 1.89050 -0.00123 -0.00082 -0.00262 -0.00344 1.88706 A17 1.90136 -0.00004 0.00106 0.00107 0.00212 1.90348 A18 1.96334 -0.00074 0.00014 -0.00253 -0.00239 1.96094 A19 1.87272 -0.00022 0.00017 0.00130 0.00146 1.87418 A20 1.91065 0.00029 -0.00076 0.00070 -0.00005 1.91059 A21 1.98034 0.00063 0.00070 0.00064 0.00135 1.98168 A22 2.00668 0.00025 -0.00226 0.00413 0.00188 2.00856 A23 2.00082 -0.00025 0.00014 -0.00128 -0.00113 1.99969 A24 2.12023 -0.00064 0.00348 -0.00514 -0.00166 2.11857 A25 2.10487 -0.00051 -0.00247 0.00110 -0.00138 2.10348 A26 2.03851 0.00011 -0.00066 0.00144 0.00077 2.03928 A27 2.14742 -0.00009 0.00221 -0.00401 -0.00180 2.14563 A28 1.94161 0.00000 -0.00061 0.00097 0.00036 1.94197 A29 2.07659 -0.00004 -0.00143 0.00130 -0.00013 2.07646 A30 2.10631 0.00014 0.00106 -0.00032 0.00074 2.10704 A31 2.10232 -0.00022 0.00063 -0.00126 -0.00063 2.10169 A32 2.08284 0.00019 -0.00063 0.00114 0.00051 2.08335 A33 2.09796 0.00003 -0.00001 0.00012 0.00012 2.09807 A34 2.11232 -0.00018 0.00036 -0.00084 -0.00049 2.11184 A35 2.07513 -0.00002 0.00010 -0.00020 -0.00010 2.07503 A36 2.07917 0.00019 -0.00033 0.00081 0.00048 2.07965 A37 2.00208 0.00044 -0.00055 0.00154 0.00098 2.00306 A38 2.07125 -0.00015 0.00048 -0.00080 -0.00034 2.07091 A39 2.18773 -0.00028 0.00067 -0.00134 -0.00068 2.18706 A40 2.17547 -0.00082 0.00043 -0.00204 -0.00160 2.17387 A41 2.06534 -0.00026 0.00149 -0.00244 -0.00095 2.06439 A42 2.13794 -0.00023 -0.00137 0.00111 -0.00026 2.13767 A43 2.06870 0.00046 -0.00031 0.00124 0.00094 2.06963 A44 2.18236 0.00005 -0.00041 0.00029 -0.00011 2.18224 A45 2.03243 -0.00010 -0.00047 0.00081 0.00034 2.03278 A46 2.13458 0.00030 -0.00128 0.00152 0.00023 2.13481 A47 1.94047 -0.00034 0.00103 -0.00192 -0.00089 1.93958 A48 1.94646 0.00005 0.00055 -0.00045 0.00010 1.94657 A49 1.99141 0.00053 -0.00076 0.00149 0.00073 1.99214 A50 2.19279 -0.00021 -0.00007 -0.00014 -0.00021 2.19257 A51 2.09891 -0.00032 0.00086 -0.00137 -0.00052 2.09839 A52 1.93096 0.00040 -0.00080 0.00142 0.00063 1.93159 A53 2.10195 -0.00023 0.00040 -0.00095 -0.00055 2.10140 A54 2.25028 -0.00017 0.00039 -0.00047 -0.00009 2.25019 A55 1.99741 -0.00022 0.00049 -0.00081 -0.00032 1.99709 A56 2.07888 -0.00014 0.00034 -0.00050 -0.00016 2.07871 A57 2.20686 0.00037 -0.00081 0.00130 0.00048 2.20735 A58 2.11555 0.00031 -0.00069 0.00107 0.00038 2.11593 A59 2.08781 -0.00011 0.00030 -0.00042 -0.00012 2.08769 A60 2.07983 -0.00020 0.00039 -0.00065 -0.00026 2.07957 A61 2.10620 0.00017 -0.00024 0.00042 0.00018 2.10638 A62 2.10112 -0.00018 0.00037 -0.00059 -0.00022 2.10090 A63 2.07584 0.00001 -0.00013 0.00016 0.00003 2.07587 A64 2.08665 0.00018 -0.00037 0.00054 0.00018 2.08683 A65 2.10224 0.00009 -0.00032 0.00051 0.00019 2.10243 A66 2.09429 -0.00028 0.00069 -0.00106 -0.00037 2.09392 A67 2.10099 -0.00046 0.00080 -0.00126 -0.00045 2.10054 A68 2.09043 0.00010 -0.00039 0.00050 0.00011 2.09054 A69 2.09176 0.00036 -0.00042 0.00076 0.00034 2.09211 A70 2.08680 0.00029 -0.00054 0.00084 0.00030 2.08710 A71 2.09375 -0.00028 0.00068 -0.00102 -0.00034 2.09340 A72 2.10264 -0.00001 -0.00014 0.00018 0.00004 2.10268 A73 2.10588 0.00001 -0.00004 0.00009 0.00005 2.10593 A74 2.07857 -0.00021 0.00058 -0.00089 -0.00031 2.07826 A75 2.09874 0.00019 -0.00054 0.00080 0.00026 2.09900 A76 3.13657 0.00043 0.00315 0.00384 0.00699 3.14356 A77 3.14146 0.00001 0.00013 0.00003 0.00016 3.14162 D1 0.01308 -0.00015 -0.00488 0.00419 -0.00068 0.01240 D2 3.14135 -0.00010 -0.00260 0.00191 -0.00069 3.14066 D3 -0.01445 0.00014 0.00474 -0.00405 0.00069 -0.01376 D4 3.12601 0.00004 0.00233 -0.00232 0.00000 3.12602 D5 -0.87449 -0.00004 -0.00037 -0.00045 -0.00082 -0.87531 D6 1.67574 0.00009 0.00375 -0.00286 0.00089 1.67663 D7 2.89441 0.00034 0.00282 -0.00150 0.00131 2.89572 D8 -0.00676 -0.00006 -0.00000 -0.00064 -0.00064 -0.00740 D9 3.13411 0.00001 0.00114 -0.00142 -0.00029 3.13382 D10 0.00635 0.00001 -0.00222 0.00300 0.00078 0.00713 D11 -3.13329 0.00010 -0.00121 0.00202 0.00080 -3.13249 D12 -0.00004 -0.00007 -0.00343 0.00370 0.00027 0.00023 D13 3.13404 -0.00007 -0.00170 0.00146 -0.00024 3.13380 D14 0.00431 0.00008 0.00213 -0.00188 0.00024 0.00455 D15 -3.13658 0.00002 0.00101 -0.00112 -0.00011 -3.13669 D16 -0.00421 0.00004 0.00371 -0.00441 -0.00070 -0.00491 D17 3.13554 -0.00005 0.00277 -0.00349 -0.00072 3.13482 D18 -3.13725 0.00002 0.00173 -0.00187 -0.00014 -3.13740 D19 0.00249 -0.00007 0.00079 -0.00095 -0.00016 0.00233 D20 -0.85067 -0.00048 -0.00196 -0.00034 -0.00230 -0.85297 D21 -3.00600 -0.00002 -0.00175 0.00311 0.00135 -3.00464 D22 1.20021 0.00036 -0.00097 0.00316 0.00219 1.20240 D23 2.28163 -0.00048 0.00019 -0.00311 -0.00292 2.27871 D24 0.12630 -0.00001 0.00040 0.00033 0.00073 0.12703 D25 -1.95068 0.00037 0.00118 0.00039 0.00157 -1.94911 D26 -0.00778 0.00011 0.00356 -0.00308 0.00048 -0.00730 D27 -3.13684 0.00007 0.00142 -0.00094 0.00048 -3.13635 D28 -0.00384 0.00000 0.00024 -0.00017 0.00007 -0.00377 D29 -3.13780 -0.00002 -0.00159 0.00168 0.00009 -3.13771 D30 1.16959 0.00120 0.01716 0.00497 0.02213 1.19172 D31 -1.33775 0.00070 0.01497 0.00389 0.01887 -1.31888 D32 -2.64056 0.00095 0.01491 0.00515 0.02005 -2.62051 D33 -3.00120 0.00052 0.01639 0.00148 0.01787 -2.98333 D34 0.77465 0.00002 0.01420 0.00040 0.01461 0.78925 D35 -0.52816 0.00026 0.01414 0.00166 0.01579 -0.51237 D36 -0.89891 0.00029 0.01565 0.00168 0.01733 -0.88158 D37 2.87694 -0.00022 0.01346 0.00059 0.01406 2.89101 D38 1.57413 0.00003 0.01340 0.00186 0.01524 1.58938 D39 -0.04018 -0.00015 0.00253 -0.00388 -0.00135 -0.04153 D40 -2.55987 -0.00020 0.00112 -0.00146 -0.00034 -2.56021 D41 2.45836 0.00048 0.00577 -0.00401 0.00176 2.46012 D42 -0.06134 0.00043 0.00435 -0.00159 0.00276 -0.05857 D43 0.07824 -0.00011 0.00159 -0.00388 -0.00229 0.07595 D44 2.66382 -0.00010 0.00109 -0.00264 -0.00154 2.66227 D45 -2.38752 -0.00016 0.00369 -0.00476 -0.00107 -2.38859 D46 0.19805 -0.00015 0.00319 -0.00351 -0.00032 0.19773 D47 -2.89758 -0.00000 -0.00251 0.00410 0.00158 -2.89599 D48 0.25658 0.00002 -0.00221 0.00423 0.00203 0.25860 D49 -0.30752 0.00000 -0.00027 0.00018 -0.00009 -0.30760 D50 2.84664 0.00002 0.00004 0.00032 0.00036 2.84699 D51 2.26277 0.00023 -0.00146 0.00319 0.00173 2.26450 D52 -0.86626 0.00025 -0.00116 0.00333 0.00217 -0.86409 D53 0.10755 0.00028 0.00294 -0.00161 0.00133 0.10888 D54 3.09291 0.00013 0.00147 -0.00211 -0.00063 3.09228 D55 -2.44215 0.00019 0.00169 0.00042 0.00210 -2.44005 D56 0.54321 0.00005 0.00022 -0.00007 0.00015 0.54336 D57 1.28183 0.00003 0.00385 -0.00326 0.00058 1.28241 D58 -2.01599 -0.00011 0.00238 -0.00376 -0.00138 -2.01737 D59 -0.19006 0.00010 -0.00034 0.00139 0.00106 -0.18901 D60 -2.55106 0.00011 -0.00107 0.00282 0.00175 -2.54931 D61 2.32539 0.00029 -0.00230 0.00519 0.00289 2.32828 D62 -0.03560 0.00030 -0.00304 0.00662 0.00358 -0.03202 D63 3.13453 0.00013 -0.00140 0.00291 0.00151 3.13604 D64 -0.20375 0.00013 -0.00066 0.00151 0.00085 -0.20290 D65 -0.01973 0.00011 -0.00172 0.00278 0.00106 -0.01867 D66 2.92518 0.00011 -0.00097 0.00137 0.00040 2.92558 D67 -2.81656 -0.00002 0.00218 -0.00395 -0.00177 -2.81833 D68 0.53737 -0.00001 -0.00057 -0.00094 -0.00151 0.53586 D69 0.51749 -0.00001 0.00142 -0.00250 -0.00108 0.51641 D70 -2.41176 0.00001 -0.00133 0.00051 -0.00082 -2.41258 D71 -0.28332 0.00002 -0.00145 0.00252 0.00106 -0.28226 D72 2.62959 0.00004 0.00147 -0.00062 0.00086 2.63045 D73 2.72102 -0.00017 -0.00071 -0.00189 -0.00261 2.71842 D74 -0.25747 -0.00002 0.00053 -0.00104 -0.00050 -0.25798 D75 -0.14885 -0.00007 -0.00308 0.00487 0.00179 -0.14706 D76 2.97866 -0.00003 -0.00069 0.00247 0.00178 2.98045 D77 1.16692 0.00012 -0.00326 0.00534 0.00208 1.16900 D78 -1.98876 0.00016 -0.00086 0.00295 0.00208 -1.98667 D79 -2.75760 -0.00004 -0.00234 0.00334 0.00100 -2.75660 D80 0.36992 0.00001 0.00005 0.00095 0.00100 0.37091 D81 0.01361 -0.00011 -0.00390 0.00332 -0.00058 0.01302 D82 -3.13628 -0.00009 -0.00190 0.00130 -0.00060 -3.13688 D83 -3.12673 0.00000 -0.00123 0.00141 0.00017 -3.12656 D84 0.00657 0.00003 0.00076 -0.00061 0.00015 0.00672 D85 -3.01485 0.00002 0.00102 -0.00084 0.00018 -3.01467 D86 0.12760 0.00001 0.00090 -0.00087 0.00003 0.12762 D87 0.13538 -0.00000 -0.00107 0.00127 0.00020 0.13558 D88 -3.00536 -0.00002 -0.00119 0.00123 0.00005 -3.00531 D89 -3.13341 -0.00001 0.00000 -0.00015 -0.00014 -3.13355 D90 0.01700 0.00000 -0.00023 0.00029 0.00006 0.01706 D91 0.00733 -0.00000 0.00012 -0.00011 0.00001 0.00734 D92 -3.12544 0.00001 -0.00011 0.00033 0.00021 -3.12523 D93 3.13501 0.00001 0.00011 0.00001 0.00012 3.13513 D94 -0.00517 0.00001 0.00008 0.00003 0.00011 -0.00506 D95 -0.00575 0.00000 -0.00001 -0.00002 -0.00003 -0.00578 D96 3.13726 -0.00000 -0.00004 -0.00000 -0.00004 3.13722 D97 -0.00377 -0.00000 -0.00007 0.00004 -0.00003 -0.00380 D98 -3.14113 0.00001 -0.00019 0.00031 0.00012 -3.14101 D99 3.12913 -0.00002 0.00016 -0.00039 -0.00023 3.12890 D100 -0.00823 -0.00001 0.00005 -0.00013 -0.00008 -0.00831 D101 -0.00145 0.00001 -0.00009 0.00016 0.00007 -0.00138 D102 -3.14018 0.00000 0.00004 -0.00004 0.00000 -3.14018 D103 3.13593 -0.00001 0.00002 -0.00010 -0.00007 3.13585 D104 -0.00280 -0.00001 0.00015 -0.00030 -0.00014 -0.00294 D105 0.00302 -0.00001 0.00020 -0.00030 -0.00010 0.00292 D106 -3.14001 -0.00000 0.00008 -0.00009 -0.00001 -3.14001 D107 -3.14144 -0.00000 0.00007 -0.00010 -0.00003 -3.14147 D108 -0.00128 0.00000 -0.00005 0.00011 0.00006 -0.00122 D109 0.00063 0.00000 -0.00015 0.00023 0.00007 0.00070 D110 3.14080 0.00001 -0.00012 0.00020 0.00008 3.14088 D111 -3.13953 -0.00000 -0.00003 0.00002 -0.00001 -3.13954 D112 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.002029 0.000002 NO RMS Force 0.000386 0.000001 NO Maximum Displacement 0.116042 0.000006 NO RMS Displacement 0.017423 0.000004 NO Predicted change in Energy=-6.898600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578893 5.338123 7.264289 2 9 0 -1.132498 7.956027 3.826251 3 9 0 3.866290 9.612780 3.809348 4 8 0 3.099668 5.639794 4.901994 5 1 0 3.275373 5.385594 3.975360 6 7 0 5.305213 7.401561 0.963275 7 7 0 4.417751 6.003323 2.488332 8 7 0 4.971002 7.074102 3.097718 9 7 0 2.037419 7.555240 8.474067 10 7 0 -0.329060 9.370777 15.483042 11 6 0 4.640197 6.246395 1.209292 12 6 0 5.490864 7.896899 2.174800 13 6 0 4.926736 7.192942 4.547135 14 6 0 3.519644 6.945651 5.055291 15 6 0 2.405076 8.017922 4.905561 16 6 0 1.045012 7.528379 4.564917 17 6 0 0.097777 8.386383 4.143055 18 6 0 0.332585 9.819147 4.265284 19 6 0 1.621992 10.185719 4.194737 20 6 0 2.650659 9.355412 4.334904 21 6 0 3.042045 7.602231 6.283474 22 6 0 2.258904 6.942169 7.348705 23 6 0 0.952711 5.551352 8.845708 24 6 0 1.297934 6.779256 9.340337 25 6 0 0.947794 7.320107 10.667379 26 6 0 0.330343 6.520088 11.638337 27 6 0 -0.002205 7.042413 12.877881 28 6 0 0.286617 8.382549 13.162987 29 6 0 0.908339 9.190972 12.205251 30 6 0 1.234950 8.658052 10.967441 31 6 0 -0.054883 8.928807 14.448390 32 1 0 4.310739 5.567613 0.436324 33 1 0 5.981635 8.824542 2.430534 34 1 0 0.817871 6.474866 4.670631 35 1 0 -0.484675 10.455184 4.598996 36 1 0 3.665823 8.396139 6.681491 37 1 0 0.372033 4.770117 9.313538 38 1 0 0.112834 5.477848 11.432646 39 1 0 -0.479217 6.420155 13.626374 40 1 0 1.130231 10.227294 12.433571 41 1 0 1.715951 9.274223 10.217473 42 1 0 5.296514 8.179166 4.817031 43 1 0 5.572122 6.428689 4.987852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.101487 0.000000 3 F 5.953276 5.266213 0.000000 4 O 2.825633 4.943014 4.191205 0.000000 5 H 3.700994 5.104770 4.271515 0.976802 0.000000 6 N 7.605657 7.067403 3.880737 4.845798 4.154158 7 N 5.595657 6.033932 3.882959 2.774033 1.974302 8 N 5.646268 6.209771 2.858617 2.968929 2.548817 9 N 2.566985 5.640141 5.416442 4.190108 5.145703 10 N 9.351496 11.769783 12.407040 11.731793 12.700408 11 C 6.845402 6.564702 4.323398 4.046881 3.202320 12 C 6.910409 6.826397 2.873192 4.271994 3.802245 13 C 4.693755 6.149494 2.743080 2.424123 2.514047 14 C 3.351170 4.916688 2.964138 1.380269 1.913033 15 C 3.664355 3.699077 2.424954 2.477491 2.924353 16 C 3.516939 2.338816 3.588206 2.811046 3.148588 17 C 4.607353 1.341322 3.977072 4.138972 4.373782 18 C 5.534156 2.410483 3.568969 5.052636 5.329206 19 C 5.737874 3.562937 2.348118 4.832098 5.081633 20 C 5.086117 4.065621 1.349151 3.785368 4.034723 21 C 2.868623 4.856946 3.292869 2.400617 3.208631 22 C 1.744278 4.993716 4.716238 2.896456 3.851700 23 C 1.714192 5.943526 7.095707 4.491116 5.398382 24 C 2.542789 6.139783 6.724370 4.923769 5.885197 25 C 3.988429 7.178651 7.797856 6.379159 7.344595 26 C 4.699810 8.076541 9.130210 7.336374 8.287430 27 C 6.075926 9.167565 10.188735 8.672007 9.630288 28 C 6.762629 9.453595 10.090495 9.147675 10.115676 29 C 6.301364 8.711931 8.911710 8.411322 9.370958 30 C 4.985334 7.556073 7.685945 7.026855 7.985080 31 C 8.195946 10.720885 11.359253 10.578396 11.546832 32 H 7.357769 6.842876 5.285660 4.627539 3.691868 33 H 7.409753 7.301591 2.645209 4.955448 4.640765 34 H 2.932303 2.590513 4.458831 2.440793 2.776549 35 H 6.127513 2.694920 4.501565 6.010599 6.342525 36 H 3.747852 5.600891 3.125637 3.329351 4.066815 37 H 2.445110 6.521040 8.121412 5.259092 6.107728 38 H 4.420865 8.096263 9.449908 7.183092 8.100697 39 H 6.773679 9.941232 11.200459 9.462144 10.407177 40 H 7.129289 9.185018 9.068675 9.035955 9.979230 41 H 4.922699 7.120324 6.767766 6.586202 7.517793 42 H 5.280275 6.508735 2.261905 3.358833 3.549291 43 H 4.724127 6.973808 3.799627 2.596681 2.718132 6 7 8 9 10 6 N 0.000000 7 N 2.251324 0.000000 8 N 2.185125 1.350557 0.000000 9 N 8.192318 6.625967 6.143495 0.000000 10 N 15.698613 14.238484 13.666075 7.617226 0.000000 11 C 1.355426 1.320799 2.088225 7.827163 15.433574 12 C 1.321975 2.198978 1.341279 7.191924 14.599764 13 C 3.609822 2.431651 1.454954 4.888783 12.327222 14 C 4.487839 2.878168 2.440293 3.775794 11.376808 15 C 4.932779 3.735300 3.277662 3.617109 11.008579 16 C 5.580073 4.244215 4.215736 4.033243 11.157417 17 C 6.180474 5.203773 5.153944 4.817746 11.390634 18 C 6.440109 5.865718 5.514834 5.074011 11.246195 19 C 5.635601 5.312299 4.701221 5.040304 11.484623 20 C 4.715089 4.215322 3.481235 4.555146 11.539495 21 C 5.785042 4.341909 3.761493 2.410431 9.956111 22 C 7.089764 5.400489 5.044182 1.300519 8.874859 23 C 9.192404 7.254447 7.176685 2.308739 7.764351 24 C 9.307025 7.568706 7.249045 1.378192 6.862646 25 C 10.637827 8.981722 8.575924 2.460323 5.387598 26 C 11.810303 10.034766 9.735749 3.741424 4.831459 27 C 13.048199 11.338361 10.972026 4.880229 3.509270 28 C 13.228062 11.690819 11.178781 5.073039 2.595824 29 C 12.203135 10.811826 10.194779 4.227550 3.508190 30 C 10.873322 9.437854 8.854350 2.842018 4.831641 31 C 14.591484 13.099843 12.551382 6.477419 1.158022 32 H 2.151749 2.100484 3.128654 8.586266 16.198627 33 H 2.152967 3.226197 2.128510 7.327500 14.508315 34 H 5.894021 4.236026 4.481253 4.137708 11.252110 35 H 7.487715 6.950378 6.591659 5.457729 10.939040 36 H 6.031150 4.886056 4.036670 2.563618 9.714747 37 H 10.049261 8.029450 8.068164 3.351885 7.727897 38 H 11.843530 9.940281 9.778591 4.095458 5.635235 39 H 13.956248 12.174154 11.873716 5.845352 3.489403 40 H 12.529282 11.294135 10.576024 4.862154 3.487467 41 H 10.100982 8.816923 8.131839 2.469354 5.649566 42 H 3.931435 3.305958 2.069580 4.938106 12.117376 43 H 4.149089 2.785876 2.085787 5.090868 12.394710 11 12 13 14 15 11 C 0.000000 12 C 2.092846 0.000000 13 C 3.481272 2.538064 0.000000 14 C 4.066485 3.617707 1.516338 0.000000 15 C 4.668670 4.122352 2.677280 1.553849 0.000000 16 C 5.082229 5.061034 3.896230 2.589178 1.485081 17 C 5.815505 5.761858 4.990634 3.823227 2.457806 18 C 6.376454 5.888378 5.299303 4.363305 2.819501 19 C 5.791435 4.928185 4.472385 3.852230 2.412019 20 C 4.836703 3.854876 3.146719 2.661022 1.474733 21 C 5.489964 4.792154 2.595081 1.472288 1.573904 22 C 6.621711 6.174655 3.876726 2.617103 2.673493 23 C 8.508554 8.402228 6.079919 4.785444 4.870122 24 C 8.807302 8.377034 6.026120 4.829628 4.735746 25 C 10.209902 9.648630 7.301064 6.184672 5.984075 26 C 11.287813 10.866697 8.477305 7.327295 7.202659 27 C 12.583382 12.060675 9.680828 8.579376 8.384778 28 C 12.899909 12.168003 9.857930 8.846010 8.532638 29 C 11.979500 11.103337 8.876169 7.936139 7.543324 30 C 10.612882 9.798096 7.549580 6.565491 6.206879 31 C 14.300798 13.507818 11.218939 10.244045 9.896802 32 H 1.080170 3.136968 4.463173 4.884637 5.441475 33 H 3.152417 1.080174 2.873139 4.059677 4.423592 34 H 5.161709 5.485272 4.172967 2.769328 2.226081 35 H 7.447706 6.937479 6.318883 5.344118 3.792742 36 H 5.959511 4.887768 2.755551 2.183990 2.210533 37 H 9.277684 9.324204 7.023816 5.724777 5.840528 38 H 11.207348 10.976462 8.574699 7.377768 7.369477 39 H 13.432145 12.998507 10.595004 9.472619 9.323335 40 H 12.415791 11.388074 9.263725 8.421253 7.948426 41 H 9.943153 8.990639 6.840585 5.943373 5.501781 42 H 4.145135 2.664363 1.087298 2.176142 2.897283 43 H 3.896053 3.174193 1.093086 2.117655 3.544378 16 17 18 19 20 16 C 0.000000 17 C 1.345881 0.000000 18 C 2.417633 1.457013 0.000000 19 C 2.744339 2.358710 1.342357 0.000000 20 C 2.443165 2.737340 2.365029 1.329365 0.000000 21 C 2.635723 3.723575 4.040913 3.613002 2.650236 22 C 3.093000 4.127035 4.636290 4.568784 3.880748 23 C 4.716177 5.557271 6.291177 6.599760 6.140134 24 C 4.840433 5.570905 5.994080 6.179499 5.789715 25 C 6.106789 6.665304 6.900036 7.110652 6.866036 26 C 7.180576 7.727639 8.077481 8.397166 8.170867 27 C 8.392747 8.838181 9.055338 9.376320 9.239594 28 C 8.673615 9.021910 9.013049 9.244683 9.190768 29 C 7.820332 8.142689 7.985560 8.103527 8.062573 30 C 6.504195 6.923815 6.861582 6.953639 6.817704 31 C 10.042610 10.320730 10.229295 10.465617 10.477812 32 H 5.617371 6.279679 6.968657 6.533141 5.683504 33 H 5.532258 6.143655 6.022235 4.896091 3.873481 34 H 1.082893 2.109685 3.403531 3.826685 3.430651 35 H 3.302620 2.197060 1.088036 2.161963 3.333101 36 H 3.478728 4.378894 4.355856 3.682905 2.730794 37 H 5.532659 6.315576 7.139967 7.556009 7.141699 38 H 7.227679 7.848436 8.382496 8.765212 8.476674 39 H 9.255347 9.702181 9.992105 10.370647 10.234416 40 H 8.319082 8.554974 8.217282 8.253602 8.286150 41 H 5.953951 6.348646 6.135079 6.092045 5.956920 42 H 4.308405 5.246337 5.256858 4.232685 2.935397 43 H 4.677917 5.874922 6.282520 5.508887 4.186525 21 22 23 24 25 21 C 0.000000 22 C 1.477738 0.000000 23 C 3.890561 2.425187 0.000000 24 C 3.614364 2.217341 1.368059 0.000000 25 C 4.866632 3.588237 2.539095 1.475180 0.000000 26 C 6.099092 4.722123 3.020690 2.506831 1.401441 27 C 7.284714 5.974483 4.403810 3.778072 2.421968 28 C 7.451777 6.306385 5.205599 4.266845 2.791774 29 C 6.491860 5.519708 4.953315 3.765088 2.422136 30 C 5.130292 4.133762 3.772664 2.486224 1.400926 31 C 8.832702 7.726957 6.619101 5.704637 4.229577 32 H 6.319685 7.340330 9.055074 9.477686 10.911238 33 H 4.998038 6.449067 8.783980 8.594512 9.769775 34 H 2.969708 3.076854 4.278122 4.704176 6.057417 35 H 4.838860 5.237308 6.644412 6.258631 6.978964 36 H 1.085268 2.130405 4.487497 3.910329 4.942957 37 H 4.932659 3.484058 1.079991 2.212386 2.943949 38 H 6.293429 4.840292 2.720854 2.734206 2.162570 39 H 8.228899 6.868692 5.065571 4.653744 3.406160 40 H 6.954832 6.158069 5.896500 4.635211 3.406531 41 H 4.475538 3.736724 4.040302 2.677492 2.147335 42 H 2.750625 4.143261 6.481070 6.197474 7.340021 43 H 3.075244 4.100574 6.082083 6.110295 7.378080 26 27 28 29 30 26 C 0.000000 27 C 1.385597 0.000000 28 C 2.407329 1.400239 0.000000 29 C 2.790895 2.428544 1.399051 0.000000 30 C 2.416466 2.791168 2.407418 1.386669 0.000000 31 C 3.721119 2.455149 1.437804 2.455239 3.722094 32 H 11.926268 13.250240 13.641312 12.775473 11.398058 33 H 11.046776 12.170841 12.157884 11.018970 9.769213 34 H 6.984888 8.267622 8.720184 8.009739 6.677580 35 H 8.105650 8.967704 8.844923 7.835421 6.836950 36 H 6.262214 7.326817 7.309515 6.224741 4.934279 37 H 2.910125 4.243574 5.279699 5.309763 4.312315 38 H 1.084381 2.133026 3.385494 3.875182 3.404300 39 H 2.148875 1.083968 2.156901 3.409154 3.875110 40 H 3.874997 3.409295 2.155648 1.084127 2.150122 41 H 3.394705 3.874377 3.393247 2.147190 1.083273 42 H 8.599163 9.713183 9.736294 8.652492 7.386012 43 H 8.468386 9.679996 9.929097 9.026180 7.715997 31 32 33 34 35 31 C 0.000000 32 H 15.056370 0.000000 33 H 13.449137 4.168495 0.000000 34 H 10.118700 5.563505 6.099465 0.000000 35 H 9.976227 8.013251 7.012445 4.188639 0.000000 36 H 8.628563 6.886116 4.859748 3.980663 5.079674 37 H 6.621455 9.744452 9.761237 4.966037 7.435109 38 H 4.586061 11.770708 11.255275 6.871388 8.475238 39 H 2.673781 14.058732 13.148024 9.049352 9.888126 40 H 2.673960 13.257534 11.205560 8.627950 8.002525 41 H 4.599545 10.776956 8.890147 6.277771 6.148553 42 H 11.043662 5.194474 2.565399 4.794196 6.216908 43 H 11.287850 4.800932 3.528128 4.765045 7.283451 36 37 38 39 40 36 H 0.000000 37 H 5.561004 0.000000 38 H 6.611628 2.249153 0.000000 39 H 8.325699 4.695509 2.459859 0.000000 40 H 6.547425 6.331687 4.959253 4.302024 0.000000 41 H 4.132336 4.786458 4.296404 4.958333 2.482438 42 H 2.486452 7.489373 8.828025 10.679780 8.919889 43 H 3.220753 6.964434 8.499606 10.547172 9.465650 41 42 43 41 H 0.000000 42 H 6.571481 0.000000 43 H 7.093382 1.780255 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258666 0.0636278 0.0617103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.6691996285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.010938 -0.011127 0.007496 Rot= 1.000000 0.000262 -0.000059 -0.000430 Ang= 0.06 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2356 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1188 248. Error on total polarization charges = 0.00855 SCF Done: E(RM062X) = -1754.22020117 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000081902 -0.000009700 -0.000302937 2 9 0.000197071 0.000078796 0.000130167 3 9 0.000057147 0.000463857 -0.000089148 4 8 0.000303015 0.000301324 0.000850633 5 1 0.000055514 -0.000156168 -0.000883184 6 7 -0.000109519 -0.000036698 0.000330237 7 7 0.000016437 -0.000081094 0.000194879 8 7 -0.000230969 -0.000188063 0.000473304 9 7 -0.000259640 -0.000184408 -0.000005436 10 7 0.000047172 -0.000201473 -0.000267983 11 6 0.000202361 0.000586078 0.000025255 12 6 0.000248258 -0.000577957 -0.000598312 13 6 -0.000100078 -0.000068877 -0.000162158 14 6 -0.000220116 -0.000452866 -0.000005999 15 6 -0.000321411 0.000596138 -0.000419289 16 6 0.000122408 -0.000245529 0.000034705 17 6 -0.000182505 0.000348202 -0.000041257 18 6 0.000174499 -0.000876578 -0.000169494 19 6 0.000136714 0.000883068 -0.000011928 20 6 -0.000534788 -0.000488949 0.000314954 21 6 0.000213806 -0.000229735 0.000227321 22 6 -0.000065616 -0.000216327 0.000332197 23 6 0.000363790 0.000191547 -0.000082289 24 6 0.000037119 0.000285846 -0.000038594 25 6 0.000017720 0.000053991 0.000012483 26 6 0.000123041 0.000356533 -0.000092531 27 6 0.000162409 0.000272296 -0.000241613 28 6 -0.000058228 -0.000107309 0.000119553 29 6 -0.000136019 -0.000401154 0.000035856 30 6 -0.000056745 -0.000323579 -0.000104702 31 6 -0.000094477 0.000383930 0.000518930 32 1 0.000000205 -0.000005207 -0.000105966 33 1 -0.000049843 0.000153030 -0.000106178 34 1 -0.000090174 -0.000027211 0.000060073 35 1 -0.000047474 0.000078911 -0.000019268 36 1 0.000011057 0.000140638 0.000079199 37 1 -0.000026127 -0.000036942 0.000031060 38 1 0.000016191 -0.000128506 -0.000090343 39 1 -0.000025490 0.000053977 0.000128898 40 1 -0.000030845 0.000043175 0.000105881 41 1 0.000057914 -0.000033898 -0.000172754 42 1 -0.000048199 0.000004060 0.000040120 43 1 0.000206317 -0.000197168 -0.000034341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883184 RMS 0.000268013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888168 RMS 0.000179022 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (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= -6.16D-05 DEPred=-6.90D-05 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 5.0454D-01 1.6512D-01 Trust test= 8.92D-01 RLast= 5.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00735 0.01018 0.01051 0.01103 0.01200 Eigenvalues --- 0.01436 0.01557 0.01574 0.01621 0.01640 Eigenvalues --- 0.01711 0.01781 0.01789 0.01862 0.01951 Eigenvalues --- 0.02050 0.02091 0.02100 0.02101 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02211 Eigenvalues --- 0.02213 0.02233 0.02324 0.02381 0.02461 Eigenvalues --- 0.02502 0.02544 0.02569 0.02601 0.02719 Eigenvalues --- 0.02805 0.03000 0.04594 0.05216 0.05457 Eigenvalues --- 0.06584 0.09181 0.09292 0.11589 0.12710 Eigenvalues --- 0.13975 0.15698 0.15886 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16042 Eigenvalues --- 0.16167 0.17921 0.18493 0.20617 0.20735 Eigenvalues --- 0.22014 0.22580 0.22989 0.23143 0.23279 Eigenvalues --- 0.23490 0.23806 0.24187 0.24512 0.24534 Eigenvalues --- 0.24677 0.24989 0.24998 0.25000 0.25000 Eigenvalues --- 0.25757 0.29292 0.30381 0.30421 0.31266 Eigenvalues --- 0.32694 0.33393 0.33466 0.34385 0.34848 Eigenvalues --- 0.34982 0.35050 0.35158 0.35236 0.35284 Eigenvalues --- 0.35383 0.35434 0.35477 0.35562 0.35602 Eigenvalues --- 0.35891 0.35918 0.35942 0.37714 0.39827 Eigenvalues --- 0.41743 0.42043 0.42500 0.45707 0.45857 Eigenvalues --- 0.46660 0.47591 0.47881 0.48208 0.48731 Eigenvalues --- 0.49467 0.51307 0.52079 0.53030 0.54349 Eigenvalues --- 0.55180 0.55382 0.57385 0.58711 0.60237 Eigenvalues --- 0.62322 0.64598 1.29660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.74039947D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24719 0.03588 -0.02381 -0.25926 Iteration 1 RMS(Cart)= 0.00723987 RMS(Int)= 0.00001933 Iteration 2 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29621 -0.00013 -0.00012 -0.00037 -0.00049 3.29572 R2 3.23935 0.00010 -0.00046 0.00054 0.00008 3.23944 R3 2.53473 -0.00024 0.00164 -0.00105 0.00059 2.53532 R4 2.54953 0.00018 -0.00114 0.00080 -0.00034 2.54918 R5 1.84589 0.00089 -0.00261 0.00303 0.00042 1.84631 R6 2.60833 -0.00024 -0.00029 -0.00054 -0.00084 2.60749 R7 2.56138 -0.00041 0.00108 -0.00151 -0.00043 2.56096 R8 2.49817 -0.00050 0.00186 -0.00189 -0.00003 2.49814 R9 2.55218 -0.00012 -0.00042 -0.00044 -0.00086 2.55133 R10 2.49595 0.00017 -0.00021 0.00054 0.00032 2.49627 R11 2.53465 0.00027 -0.00132 0.00124 -0.00008 2.53457 R12 2.74946 -0.00020 0.00081 -0.00054 0.00027 2.74973 R13 2.45762 -0.00020 0.00070 -0.00058 0.00012 2.45774 R14 2.60441 -0.00048 0.00070 -0.00160 -0.00090 2.60351 R15 2.18834 -0.00033 0.00031 -0.00040 -0.00008 2.18826 R16 2.04122 0.00008 -0.00021 0.00023 0.00002 2.04124 R17 2.04123 0.00008 -0.00026 0.00034 0.00007 2.04131 R18 2.86546 0.00003 -0.00019 0.00012 -0.00008 2.86538 R19 2.05470 -0.00000 -0.00039 0.00031 -0.00008 2.05462 R20 2.06563 0.00025 -0.00071 0.00113 0.00042 2.06606 R21 2.93635 0.00075 0.00180 0.00164 0.00344 2.93979 R22 2.78222 0.00015 -0.00096 0.00034 -0.00063 2.78159 R23 2.80640 -0.00004 -0.00102 0.00031 -0.00071 2.80569 R24 2.78684 0.00031 -0.00160 0.00092 -0.00068 2.78616 R25 2.97425 0.00009 0.00086 0.00069 0.00156 2.97581 R26 2.54335 -0.00002 -0.00001 -0.00004 -0.00006 2.54329 R27 2.04637 0.00005 -0.00017 0.00015 -0.00001 2.04636 R28 2.75335 -0.00037 -0.00087 -0.00058 -0.00145 2.75191 R29 2.53669 0.00004 0.00156 -0.00049 0.00107 2.53776 R30 2.05609 0.00007 -0.00025 0.00031 0.00007 2.05616 R31 2.51214 0.00014 0.00163 -0.00034 0.00129 2.51343 R32 2.79252 -0.00009 0.00005 -0.00031 -0.00026 2.79226 R33 2.05086 0.00014 -0.00046 0.00062 0.00017 2.05103 R34 2.58526 0.00000 0.00012 0.00000 0.00012 2.58538 R35 2.04089 0.00005 -0.00022 0.00021 -0.00001 2.04088 R36 2.78769 -0.00005 0.00033 -0.00028 0.00005 2.78773 R37 2.64834 -0.00025 0.00061 -0.00087 -0.00026 2.64808 R38 2.64737 -0.00038 0.00048 -0.00124 -0.00077 2.64660 R39 2.61840 0.00016 -0.00008 0.00050 0.00043 2.61883 R40 2.04918 0.00014 -0.00050 0.00060 0.00010 2.04929 R41 2.64607 -0.00023 0.00036 -0.00079 -0.00043 2.64564 R42 2.04840 0.00007 -0.00032 0.00032 0.00001 2.04841 R43 2.64382 -0.00015 0.00016 -0.00043 -0.00027 2.64355 R44 2.71705 0.00031 -0.00056 0.00114 0.00058 2.71764 R45 2.62042 0.00025 -0.00016 0.00076 0.00060 2.62103 R46 2.04870 0.00006 -0.00033 0.00029 -0.00004 2.04866 R47 2.04709 0.00013 -0.00035 0.00056 0.00021 2.04730 A1 1.55417 -0.00032 0.00109 -0.00198 -0.00089 1.55327 A2 1.87217 -0.00006 0.00081 -0.00120 -0.00039 1.87178 A3 1.79456 -0.00002 0.00047 -0.00203 -0.00156 1.79299 A4 1.79471 -0.00014 0.00061 -0.00133 -0.00073 1.79398 A5 1.91204 -0.00017 0.00102 -0.00113 -0.00010 1.91194 A6 2.09646 -0.00004 0.00070 0.00034 0.00104 2.09750 A7 2.27464 0.00021 -0.00172 0.00079 -0.00093 2.27371 A8 1.94965 0.00005 -0.00023 -0.00005 -0.00029 1.94937 A9 1.99900 0.00017 -0.00109 0.00246 0.00137 2.00037 A10 2.15954 -0.00016 0.00099 -0.00195 -0.00096 2.15858 A11 2.12464 -0.00002 0.00011 -0.00051 -0.00041 2.12423 A12 1.92444 0.00016 -0.00100 0.00203 0.00103 1.92546 A13 2.21750 -0.00021 0.00126 -0.00226 -0.00100 2.21650 A14 2.14124 0.00004 -0.00024 0.00022 -0.00003 2.14121 A15 1.92704 0.00000 -0.00069 0.00159 0.00090 1.92794 A16 1.88706 0.00011 0.00038 -0.00045 -0.00007 1.88699 A17 1.90348 -0.00018 0.00076 -0.00143 -0.00067 1.90281 A18 1.96094 0.00000 0.00067 -0.00092 -0.00024 1.96070 A19 1.87418 0.00004 -0.00022 0.00046 0.00024 1.87441 A20 1.91059 0.00001 -0.00090 0.00072 -0.00018 1.91042 A21 1.98168 -0.00047 0.00183 -0.00234 -0.00051 1.98117 A22 2.00856 0.00011 -0.00216 0.00304 0.00088 2.00944 A23 1.99969 0.00021 0.00033 -0.00105 -0.00071 1.99897 A24 2.11857 0.00038 -0.00075 0.00123 0.00049 2.11905 A25 2.10348 0.00016 -0.00039 0.00052 0.00013 2.10361 A26 2.03928 -0.00033 -0.00002 -0.00136 -0.00139 2.03789 A27 2.14563 0.00048 0.00064 0.00230 0.00294 2.14857 A28 1.94197 -0.00004 -0.00003 0.00060 0.00057 1.94254 A29 2.07646 -0.00005 -0.00061 0.00035 -0.00026 2.07620 A30 2.10704 0.00004 0.00054 -0.00207 -0.00152 2.10552 A31 2.10169 -0.00008 -0.00022 -0.00036 -0.00058 2.10111 A32 2.08335 0.00010 -0.00020 0.00080 0.00060 2.08394 A33 2.09807 -0.00002 0.00043 -0.00045 -0.00002 2.09805 A34 2.11184 -0.00005 -0.00061 -0.00045 -0.00106 2.11077 A35 2.07503 -0.00006 -0.00005 -0.00047 -0.00052 2.07451 A36 2.07965 0.00010 0.00087 0.00035 0.00121 2.08086 A37 2.00306 0.00037 0.00070 0.00182 0.00251 2.00557 A38 2.07091 -0.00016 0.00017 -0.00109 -0.00093 2.06998 A39 2.18706 -0.00021 0.00007 -0.00160 -0.00155 2.18551 A40 2.17387 -0.00047 -0.00262 -0.00100 -0.00362 2.17025 A41 2.06439 0.00045 -0.00005 0.00059 0.00054 2.06493 A42 2.13767 -0.00064 -0.00136 -0.00118 -0.00255 2.13513 A43 2.06963 0.00021 0.00185 0.00086 0.00270 2.07233 A44 2.18224 -0.00036 0.00007 0.00029 0.00037 2.18261 A45 2.03278 0.00032 -0.00112 0.00146 0.00034 2.03312 A46 2.13481 -0.00023 -0.00187 0.00075 -0.00112 2.13369 A47 1.93958 0.00010 0.00005 -0.00131 -0.00126 1.93832 A48 1.94657 0.00001 0.00139 -0.00113 0.00026 1.94682 A49 1.99214 0.00023 -0.00070 0.00159 0.00089 1.99303 A50 2.19257 0.00005 0.00002 0.00006 0.00009 2.19266 A51 2.09839 -0.00028 0.00067 -0.00162 -0.00095 2.09744 A52 1.93159 0.00019 -0.00088 0.00163 0.00075 1.93234 A53 2.10140 -0.00009 -0.00040 -0.00054 -0.00093 2.10046 A54 2.25019 -0.00010 0.00128 -0.00110 0.00017 2.25037 A55 1.99709 -0.00014 0.00072 -0.00111 -0.00039 1.99670 A56 2.07871 -0.00011 0.00047 -0.00068 -0.00022 2.07850 A57 2.20735 0.00025 -0.00118 0.00179 0.00061 2.20796 A58 2.11593 0.00022 -0.00107 0.00156 0.00049 2.11642 A59 2.08769 -0.00010 0.00044 -0.00063 -0.00019 2.08750 A60 2.07957 -0.00012 0.00063 -0.00093 -0.00030 2.07927 A61 2.10638 0.00009 -0.00043 0.00060 0.00018 2.10656 A62 2.10090 -0.00012 0.00085 -0.00109 -0.00023 2.10067 A63 2.07587 0.00003 -0.00042 0.00048 0.00005 2.07592 A64 2.08683 0.00015 -0.00082 0.00103 0.00022 2.08704 A65 2.10243 0.00005 -0.00068 0.00086 0.00018 2.10260 A66 2.09392 -0.00020 0.00150 -0.00189 -0.00039 2.09353 A67 2.10054 -0.00033 0.00174 -0.00224 -0.00049 2.10005 A68 2.09054 0.00018 -0.00067 0.00102 0.00035 2.09088 A69 2.09211 0.00015 -0.00107 0.00122 0.00015 2.09225 A70 2.08710 0.00020 -0.00130 0.00156 0.00026 2.08737 A71 2.09340 -0.00021 0.00161 -0.00192 -0.00030 2.09310 A72 2.10268 0.00000 -0.00031 0.00035 0.00004 2.10272 A73 2.10593 0.00001 0.00017 -0.00004 0.00013 2.10606 A74 2.07826 -0.00014 0.00123 -0.00152 -0.00029 2.07797 A75 2.09900 0.00013 -0.00140 0.00156 0.00015 2.09915 A76 3.14356 -0.00018 0.00055 -0.00611 -0.00557 3.13799 A77 3.14162 0.00000 -0.00002 0.00019 0.00017 3.14179 D1 0.01240 -0.00011 0.00016 -0.00420 -0.00404 0.00836 D2 3.14066 -0.00007 -0.00039 -0.00191 -0.00229 3.13836 D3 -0.01376 0.00011 -0.00008 0.00408 0.00400 -0.00976 D4 3.12602 0.00003 0.00041 0.00073 0.00115 3.12716 D5 -0.87531 -0.00016 -0.00216 -0.00408 -0.00624 -0.88155 D6 1.67663 0.00000 -0.00402 -0.00078 -0.00480 1.67183 D7 2.89572 -0.00008 -0.00443 -0.00035 -0.00478 2.89094 D8 -0.00740 -0.00001 0.00021 -0.00067 -0.00046 -0.00787 D9 3.13382 0.00002 -0.00002 0.00044 0.00042 3.13424 D10 0.00713 -0.00005 -0.00026 -0.00061 -0.00086 0.00627 D11 -3.13249 0.00009 -0.00362 0.00488 0.00125 -3.13124 D12 0.00023 -0.00008 -0.00008 -0.00191 -0.00199 -0.00176 D13 3.13380 -0.00005 -0.00029 -0.00116 -0.00145 3.13234 D14 0.00455 0.00005 -0.00008 0.00162 0.00153 0.00608 D15 -3.13669 0.00003 0.00015 0.00053 0.00068 -3.13601 D16 -0.00491 0.00009 0.00023 0.00164 0.00187 -0.00304 D17 3.13482 -0.00004 0.00344 -0.00357 -0.00014 3.13468 D18 -3.13740 0.00005 0.00045 0.00080 0.00125 -3.13615 D19 0.00233 -0.00007 0.00366 -0.00441 -0.00076 0.00157 D20 -0.85297 0.00009 0.00568 0.00206 0.00774 -0.84523 D21 -3.00464 0.00001 0.00503 0.00249 0.00751 -2.99713 D22 1.20240 0.00003 0.00546 0.00269 0.00815 1.21055 D23 2.27871 0.00013 0.00544 0.00297 0.00841 2.28712 D24 0.12703 0.00005 0.00479 0.00340 0.00819 0.13522 D25 -1.94911 0.00007 0.00522 0.00360 0.00882 -1.94029 D26 -0.00730 0.00008 -0.00019 0.00305 0.00286 -0.00444 D27 -3.13635 0.00003 0.00033 0.00088 0.00121 -3.13514 D28 -0.00377 0.00001 0.00013 0.00022 0.00035 -0.00342 D29 -3.13771 -0.00001 0.00010 -0.00046 -0.00036 -3.13807 D30 1.19172 -0.00011 0.00019 0.00230 0.00249 1.19421 D31 -1.31888 -0.00015 0.00263 -0.00179 0.00084 -1.31804 D32 -2.62051 -0.00019 0.00297 -0.00239 0.00059 -2.61992 D33 -2.98333 0.00004 0.00065 0.00222 0.00287 -2.98047 D34 0.78925 -0.00001 0.00309 -0.00188 0.00121 0.79047 D35 -0.51237 -0.00004 0.00343 -0.00247 0.00096 -0.51141 D36 -0.88158 0.00008 -0.00020 0.00286 0.00265 -0.87893 D37 2.89101 0.00004 0.00223 -0.00124 0.00100 2.89200 D38 1.58938 -0.00000 0.00258 -0.00183 0.00075 1.59013 D39 -0.04153 0.00006 0.00233 -0.00360 -0.00128 -0.04280 D40 -2.56021 -0.00009 0.00130 -0.00648 -0.00518 -2.56540 D41 2.46012 -0.00009 0.00117 -0.00124 -0.00006 2.46005 D42 -0.05857 -0.00023 0.00015 -0.00412 -0.00397 -0.06254 D43 0.07595 -0.00003 0.00063 -0.00284 -0.00222 0.07374 D44 2.66227 -0.00006 0.00175 -0.00185 -0.00010 2.66218 D45 -2.38859 0.00030 -0.00272 0.00234 -0.00037 -2.38896 D46 0.19773 0.00026 -0.00159 0.00334 0.00175 0.19948 D47 -2.89599 -0.00018 -0.00043 0.00040 -0.00002 -2.89602 D48 0.25860 -0.00015 -0.00127 0.00169 0.00042 0.25903 D49 -0.30760 0.00015 0.00072 0.00365 0.00437 -0.30323 D50 2.84699 0.00018 -0.00012 0.00494 0.00482 2.85181 D51 2.26450 0.00007 0.00076 0.00114 0.00191 2.26640 D52 -0.86409 0.00010 -0.00008 0.00243 0.00235 -0.86174 D53 0.10888 -0.00008 -0.00154 -0.00228 -0.00383 0.10505 D54 3.09228 -0.00003 0.00124 -0.00051 0.00075 3.09303 D55 -2.44005 -0.00011 -0.00251 -0.00436 -0.00687 -2.44692 D56 0.54336 -0.00006 0.00028 -0.00258 -0.00230 0.54106 D57 1.28241 -0.00000 -0.00212 -0.00273 -0.00485 1.27756 D58 -2.01737 0.00004 0.00067 -0.00095 -0.00027 -2.01764 D59 -0.18901 -0.00018 -0.00102 -0.00236 -0.00338 -0.19238 D60 -2.54931 -0.00006 -0.00120 0.00034 -0.00087 -2.55017 D61 2.32828 -0.00029 -0.00121 -0.00413 -0.00533 2.32295 D62 -0.03202 -0.00017 -0.00140 -0.00143 -0.00282 -0.03485 D63 3.13604 0.00005 -0.00132 0.00256 0.00124 3.13728 D64 -0.20290 -0.00000 -0.00013 -0.00081 -0.00094 -0.20384 D65 -0.01867 0.00002 -0.00047 0.00127 0.00079 -0.01787 D66 2.92558 -0.00003 0.00072 -0.00211 -0.00139 2.92419 D67 -2.81833 -0.00006 0.00010 -0.00577 -0.00567 -2.82401 D68 0.53586 -0.00003 -0.00418 -0.00143 -0.00562 0.53024 D69 0.51641 -0.00001 -0.00100 -0.00246 -0.00347 0.51294 D70 -2.41258 0.00002 -0.00528 0.00187 -0.00341 -2.41600 D71 -0.28226 0.00012 0.00196 0.00365 0.00560 -0.27666 D72 2.63045 0.00010 0.00659 -0.00091 0.00567 2.63612 D73 2.71842 0.00009 0.00156 0.00101 0.00256 2.72098 D74 -0.25798 -0.00007 -0.00150 -0.00103 -0.00253 -0.26051 D75 -0.14706 0.00001 0.00221 0.00148 0.00370 -0.14337 D76 2.98045 0.00006 0.00162 0.00393 0.00555 2.98600 D77 1.16900 0.00005 0.00213 0.00263 0.00476 1.17376 D78 -1.98667 0.00010 0.00155 0.00507 0.00661 -1.98006 D79 -2.75660 -0.00005 0.00180 -0.00015 0.00165 -2.75495 D80 0.37091 0.00000 0.00121 0.00230 0.00350 0.37441 D81 0.01302 -0.00009 -0.00002 -0.00336 -0.00337 0.00965 D82 -3.13688 -0.00007 0.00003 -0.00263 -0.00261 -3.13949 D83 -3.12656 0.00000 -0.00055 0.00035 -0.00020 -3.12676 D84 0.00672 0.00002 -0.00051 0.00108 0.00056 0.00729 D85 -3.01467 0.00001 0.00003 0.00071 0.00075 -3.01393 D86 0.12762 0.00001 0.00002 0.00053 0.00055 0.12817 D87 0.13558 -0.00001 -0.00001 -0.00004 -0.00005 0.13553 D88 -3.00531 -0.00001 -0.00003 -0.00022 -0.00025 -3.00556 D89 -3.13355 -0.00000 0.00022 -0.00036 -0.00014 -3.13369 D90 0.01706 0.00000 -0.00017 0.00029 0.00012 0.01718 D91 0.00734 -0.00000 0.00024 -0.00018 0.00005 0.00739 D92 -3.12523 0.00001 -0.00015 0.00047 0.00031 -3.12492 D93 3.13513 0.00000 -0.00012 0.00027 0.00015 3.13528 D94 -0.00506 0.00000 -0.00001 0.00016 0.00015 -0.00491 D95 -0.00578 0.00000 -0.00014 0.00010 -0.00004 -0.00582 D96 3.13722 -0.00000 -0.00002 -0.00001 -0.00004 3.13718 D97 -0.00380 -0.00000 -0.00011 0.00002 -0.00009 -0.00388 D98 -3.14101 0.00001 -0.00032 0.00044 0.00012 -3.14089 D99 3.12890 -0.00001 0.00029 -0.00063 -0.00034 3.12856 D100 -0.00831 -0.00000 0.00007 -0.00021 -0.00014 -0.00845 D101 -0.00138 0.00000 -0.00012 0.00023 0.00010 -0.00128 D102 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14017 D103 3.13585 -0.00000 0.00008 -0.00018 -0.00010 3.13575 D104 -0.00294 -0.00001 0.00021 -0.00041 -0.00020 -0.00314 D105 0.00292 -0.00000 0.00022 -0.00031 -0.00009 0.00283 D106 -3.14001 -0.00000 0.00016 -0.00016 -0.00000 -3.14002 D107 -3.14147 -0.00000 0.00009 -0.00009 0.00001 -3.14146 D108 -0.00122 0.00000 0.00003 0.00007 0.00010 -0.00112 D109 0.00070 0.00000 -0.00009 0.00015 0.00006 0.00076 D110 3.14088 0.00000 -0.00021 0.00026 0.00005 3.14093 D111 -3.13954 -0.00000 -0.00003 -0.00000 -0.00003 -3.13957 D112 0.00064 0.00000 -0.00014 0.00011 -0.00003 0.00060 Item Value Threshold Converged? Maximum Force 0.000888 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.032917 0.000006 NO RMS Displacement 0.007241 0.000004 NO Predicted change in Energy=-1.865789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582975 5.333006 7.264978 2 9 0 -1.132808 7.955519 3.833546 3 9 0 3.865112 9.621835 3.823933 4 8 0 3.099901 5.636770 4.901547 5 1 0 3.269743 5.384626 3.973026 6 7 0 5.309512 7.405239 0.961671 7 7 0 4.408440 6.009095 2.482047 8 7 0 4.970977 7.072214 3.095323 9 7 0 2.037975 7.552675 8.472534 10 7 0 -0.336944 9.374534 15.478086 11 6 0 4.633070 6.256206 1.203986 12 6 0 5.499810 7.892809 2.175605 13 6 0 4.927364 7.187846 4.545160 14 6 0 3.520479 6.942010 5.054467 15 6 0 2.405574 8.016949 4.907496 16 6 0 1.045626 7.527544 4.567829 17 6 0 0.098211 8.386354 4.148111 18 6 0 0.331311 9.818442 4.272387 19 6 0 1.620255 10.189555 4.206460 20 6 0 2.648699 9.357383 4.343669 21 6 0 3.045209 7.597216 6.283890 22 6 0 2.261811 6.937299 7.348827 23 6 0 0.959469 5.546780 8.847427 24 6 0 1.300291 6.776899 9.339772 25 6 0 0.948219 7.319942 10.665434 26 6 0 0.333190 6.520996 11.638612 27 6 0 -0.000958 7.045764 12.876945 28 6 0 0.283826 8.387234 13.158700 29 6 0 0.903082 9.194530 12.198630 30 6 0 1.231326 8.659109 10.961976 31 6 0 -0.059291 8.936226 14.442852 32 1 0 4.297079 5.583934 0.428131 33 1 0 5.999054 8.814990 2.434828 34 1 0 0.818182 6.474020 4.672708 35 1 0 -0.488105 10.452660 4.604383 36 1 0 3.669550 8.390797 6.681917 37 1 0 0.380933 4.764559 9.316249 38 1 0 0.118997 5.477458 11.435758 39 1 0 -0.476033 6.424235 13.627280 40 1 0 1.121961 10.232070 12.424202 41 1 0 1.710588 9.274590 10.210167 42 1 0 5.299123 8.172714 4.817107 43 1 0 5.572215 6.421366 4.983342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.101743 0.000000 3 F 5.953403 5.268387 0.000000 4 O 2.824738 4.942980 4.198517 0.000000 5 H 3.699297 5.100138 4.281429 0.977023 0.000000 6 N 7.610053 7.074883 3.897709 4.851029 4.160744 7 N 5.596140 6.026653 3.892012 2.775767 1.977274 8 N 5.647072 6.211392 2.873043 2.970500 2.551963 9 N 2.567518 5.633503 5.406417 4.189311 5.144245 10 N 9.352816 11.757649 12.391033 11.732261 12.700155 11 C 6.847701 6.561067 4.333745 4.050465 3.207163 12 C 6.913458 6.836982 2.894608 4.275515 3.807217 13 C 4.692844 6.149911 2.751882 2.423318 2.515283 14 C 3.350997 4.916394 2.968914 1.379827 1.912545 15 C 3.665780 3.698282 2.424875 2.479390 2.923892 16 C 3.518431 2.338356 3.590117 2.811839 3.145248 17 C 4.608939 1.341633 3.977568 4.139809 4.370313 18 C 5.535468 2.409711 3.567563 5.054435 5.327543 19 C 5.739512 3.565015 2.346916 4.837390 5.085533 20 C 5.085807 4.065125 1.348970 3.789165 4.038052 21 C 2.868329 4.856789 3.289789 2.399419 3.207189 22 C 1.744020 4.991735 4.711920 2.895332 3.850032 23 C 1.714235 5.942950 7.091145 4.489935 5.396614 24 C 2.543522 6.134137 6.715388 4.923040 5.883801 25 C 3.989227 7.170030 7.785442 6.378495 7.343245 26 C 4.701271 8.070072 9.119149 7.336524 8.287091 27 C 6.077545 9.159247 10.175444 8.672229 9.629986 28 C 6.764027 9.442020 10.074112 9.147454 10.114740 29 C 6.301948 8.697967 8.893355 8.410178 9.368939 30 C 4.985420 7.543121 7.669115 7.025304 7.982656 31 C 8.197690 10.708483 11.341625 10.578441 11.546151 32 H 7.360150 6.834101 5.293648 4.631142 3.696136 33 H 7.413253 7.318371 2.671015 4.958918 4.645706 34 H 2.933716 2.589478 4.462391 2.441228 2.772451 35 H 6.130172 2.691755 4.499985 6.012894 6.340742 36 H 3.747512 5.600476 3.117975 3.328495 4.066324 37 H 2.444535 6.521785 8.117769 5.257674 6.105714 38 H 4.422613 8.093296 9.441881 7.183807 8.101122 39 H 6.775631 9.934456 11.188199 9.462865 10.407509 40 H 7.129584 9.168754 9.047756 9.034344 9.976626 41 H 4.922043 7.105360 6.748817 6.583720 7.514300 42 H 5.278804 6.510323 2.267760 3.357785 3.550252 43 H 4.722756 6.973736 3.808075 2.595114 2.719732 6 7 8 9 10 6 N 0.000000 7 N 2.252263 0.000000 8 N 2.185859 1.350103 0.000000 9 N 8.193763 6.624778 6.143919 0.000000 10 N 15.699900 14.238745 13.667754 7.618212 0.000000 11 C 1.355200 1.320970 2.087392 7.826055 15.432917 12 C 1.321958 2.198493 1.341238 7.193838 14.602027 13 C 3.610359 2.432113 1.455095 4.889370 12.329777 14 C 4.490679 2.876830 2.441135 3.775435 11.377553 15 C 4.937264 3.731722 3.279906 3.613887 11.004627 16 C 5.585701 4.238477 4.217106 4.028910 11.151528 17 C 6.186570 5.196653 5.155499 4.812311 11.381308 18 C 6.447237 5.859984 5.518491 5.068297 11.234380 19 C 5.647273 5.312609 4.709541 5.032595 11.469282 20 C 4.725325 4.215845 3.489031 4.547250 11.527775 21 C 5.787048 4.339877 3.761803 2.409703 9.956458 22 C 7.092475 5.399549 5.044807 1.300580 8.875725 23 C 9.195754 7.254461 7.176757 2.308102 7.765180 24 C 9.309201 7.568256 7.249433 1.377718 6.863465 25 C 10.639133 8.981051 8.576160 2.459785 5.388377 26 C 11.812820 10.035556 9.736564 3.740949 4.830457 27 C 13.050060 11.338932 10.972737 4.879861 3.507419 28 C 13.228354 11.690120 11.179008 5.072837 2.596086 29 C 12.201944 10.809557 10.194223 4.226992 3.510683 30 C 10.872437 9.435349 8.853668 2.841161 4.833896 31 C 14.591443 13.099221 12.551675 6.477456 1.157978 32 H 2.151008 2.100412 3.127783 8.584399 16.197035 33 H 2.152454 3.225729 2.128488 7.330585 14.511530 34 H 5.900085 4.231442 4.482374 4.134014 11.247377 35 H 7.494564 6.944475 6.595927 5.454685 10.928065 36 H 6.031750 4.884400 4.036833 2.563357 9.715571 37 H 10.053012 8.029695 8.068067 3.351304 7.728871 38 H 11.847543 9.942379 9.779970 4.095082 5.633427 39 H 13.958959 12.175658 11.874843 5.845085 3.485555 40 H 12.526619 11.290745 10.574857 4.861473 3.491414 41 H 10.098584 8.812814 8.130289 2.468104 5.652729 42 H 3.931095 3.305612 2.069618 4.937781 12.118832 43 H 4.148596 2.789411 2.085595 5.093641 12.400767 11 12 13 14 15 11 C 0.000000 12 C 2.091352 0.000000 13 C 3.481093 2.537609 0.000000 14 C 4.066250 3.620720 1.516296 0.000000 15 C 4.666684 4.129519 2.679202 1.555669 0.000000 16 C 5.079517 5.069113 3.896640 2.589318 1.484706 17 C 5.811226 5.771623 4.991472 3.823549 2.457040 18 C 6.372577 5.900672 5.302654 4.365352 2.819806 19 C 5.793370 4.944731 4.479057 3.857009 2.414207 20 C 4.838660 3.869665 3.152746 2.664444 1.474372 21 C 5.488627 4.794835 2.594855 1.471957 1.574728 22 C 6.621618 6.177367 3.876660 2.616936 2.673277 23 C 8.510042 8.404270 6.078387 4.784557 4.869909 24 C 8.807357 8.378931 6.026013 4.829113 4.733333 25 C 10.209244 9.649992 7.301287 6.184036 5.980264 26 C 11.288954 10.868501 8.477510 7.327143 7.200040 27 C 12.583941 12.062114 9.681280 8.579187 8.381332 28 C 12.898542 12.168784 9.858704 8.845518 8.527679 29 C 11.976174 11.103396 8.876780 7.934966 7.536897 30 C 10.609626 9.798340 7.549890 6.564092 6.200642 31 C 14.299243 13.508430 11.219977 10.243702 9.891596 32 H 1.080180 3.135463 4.463151 4.883693 5.437100 33 H 3.150915 1.080213 2.872215 4.063729 4.434417 34 H 5.160701 5.492369 4.172672 2.768964 2.226110 35 H 7.443075 6.950318 6.323751 5.347522 3.794463 36 H 5.957564 4.889242 2.755887 2.183986 2.210422 37 H 9.279790 9.326181 7.021798 5.723708 5.840747 38 H 11.210373 10.978957 8.574740 7.378067 7.368559 39 H 13.433890 13.000318 10.595504 9.472767 9.320678 40 H 12.410827 11.387337 9.264324 8.419643 7.940737 41 H 9.937949 8.990089 6.840647 5.941201 5.493905 42 H 4.143823 2.663860 1.087255 2.175901 2.899148 43 H 3.897794 3.170768 1.093310 2.117959 3.546724 16 17 18 19 20 16 C 0.000000 17 C 1.345850 0.000000 18 C 2.417798 1.456247 0.000000 19 C 2.747197 2.360414 1.342924 0.000000 20 C 2.443031 2.736078 2.363882 1.330050 0.000000 21 C 2.635916 3.724122 4.042923 3.614752 2.649503 22 C 3.092159 4.126198 4.635978 4.567629 3.877817 23 C 4.716546 5.557744 6.290681 6.597770 6.136614 24 C 4.837330 5.566747 5.989014 6.172478 5.782572 25 C 6.101916 6.658471 6.891598 7.099623 6.856203 26 C 7.177512 7.722847 8.070590 8.387594 8.162283 27 C 8.388615 8.831736 9.046356 9.364244 9.229359 28 C 8.667323 9.012501 9.000954 9.229139 9.178159 29 C 7.812061 8.130917 7.971293 8.085740 8.048237 30 C 6.496156 6.912821 6.848698 6.937616 6.804302 31 C 10.036001 10.310619 10.216126 10.448705 10.464421 32 H 5.611298 6.270749 6.959646 6.530918 5.682209 33 H 5.544697 6.159465 6.042089 4.919552 3.893936 34 H 1.082886 2.109640 3.403301 3.829609 3.431157 35 H 3.303025 2.195808 1.088071 2.161654 3.332738 36 H 3.478441 4.378887 4.357504 3.682801 2.728338 37 H 5.533841 6.317197 7.140360 7.554896 7.138862 38 H 7.227029 7.846777 8.378729 8.759017 8.470593 39 H 9.252372 9.697129 9.984311 10.359725 10.225104 40 H 8.309206 8.540985 8.200506 8.232946 8.269887 41 H 5.943932 6.335395 6.120082 6.073699 5.941608 42 H 4.309365 5.248112 5.261587 4.239647 2.941485 43 H 4.678279 5.875671 6.285909 5.515504 4.192413 21 22 23 24 25 21 C 0.000000 22 C 1.477598 0.000000 23 C 3.889258 2.423931 0.000000 24 C 3.613319 2.216779 1.368122 0.000000 25 C 4.865406 3.587732 2.539563 1.475205 0.000000 26 C 6.098061 4.721773 3.021926 2.507077 1.401303 27 C 7.283654 5.974276 4.405268 3.778509 2.422167 28 C 7.450664 6.306296 5.206895 4.267388 2.792294 29 C 6.490322 5.519224 4.953769 3.765075 2.422150 30 C 5.128575 4.132962 3.772508 2.485763 1.400519 31 C 8.831735 7.727123 6.620801 5.705488 4.230407 32 H 6.317467 7.339614 9.056796 9.477406 10.910131 33 H 5.002344 6.452913 8.786355 8.597117 9.771846 34 H 2.969365 3.075761 4.278787 4.701665 6.053533 35 H 4.843410 5.239445 6.645793 6.255676 6.972323 36 H 1.085356 2.130529 4.485801 3.909251 4.941739 37 H 4.931280 3.482708 1.079985 2.212530 2.944843 38 H 6.292682 4.840020 2.722252 2.734440 2.162350 39 H 8.228026 6.868624 5.067306 4.654291 3.406364 40 H 6.953041 6.157452 5.896751 4.635054 3.406456 41 H 4.473304 3.735511 4.039530 2.676637 2.146886 42 H 2.750051 4.142599 6.478550 6.196245 7.338973 43 H 3.075680 4.101278 6.080582 6.111810 7.380715 26 27 28 29 30 26 C 0.000000 27 C 1.385823 0.000000 28 C 2.407478 1.400011 0.000000 29 C 2.790373 2.427879 1.398907 0.000000 30 C 2.415784 2.790791 2.407752 1.386987 0.000000 31 C 3.721713 2.455467 1.438113 2.455487 3.722766 32 H 11.927505 13.250775 13.639358 12.771071 11.393745 33 H 11.048712 12.172432 12.159286 11.020200 9.770761 34 H 6.982925 8.264829 8.715389 8.002993 6.670847 35 H 8.100178 8.959885 8.833924 7.822460 6.825852 36 H 6.260693 7.325307 7.308342 6.223621 4.933136 37 H 2.912168 4.245974 5.281821 5.310877 4.312668 38 H 1.084436 2.133306 3.385631 3.874712 3.403623 39 H 2.149187 1.083973 2.156459 3.408451 3.874737 40 H 3.874453 3.408588 2.155314 1.084104 2.150413 41 H 3.394106 3.874114 3.393656 2.147664 1.083386 42 H 8.597767 9.711945 9.735574 8.651946 7.385321 43 H 8.470533 9.682928 9.933186 9.030594 7.719772 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.450312 4.166926 0.000000 34 H 10.113760 5.559802 6.109801 0.000000 35 H 9.963881 8.002722 7.033645 4.188154 0.000000 36 H 8.627507 6.883466 4.862539 3.980107 5.084636 37 H 6.624098 9.747113 9.763362 4.967487 7.437164 38 H 4.586664 11.774360 11.257483 6.871743 8.472833 39 H 2.673749 14.060805 13.149655 9.047753 9.881348 40 H 2.673858 13.251123 11.206326 8.619797 7.986899 41 H 4.600281 10.770287 8.891460 6.269213 6.135708 42 H 11.043122 5.193166 2.564697 4.794293 6.223779 43 H 11.292508 4.803874 3.522293 4.764461 7.288513 36 37 38 39 40 36 H 0.000000 37 H 5.559165 0.000000 38 H 6.610067 2.251478 0.000000 39 H 8.324139 4.698287 2.460329 0.000000 40 H 6.546323 6.332628 4.958760 4.301231 0.000000 41 H 4.131243 4.786173 4.295747 4.958074 2.482983 42 H 2.486078 7.486415 8.826362 10.678425 8.919503 43 H 3.222414 6.961933 8.500719 10.549833 9.470620 41 42 43 41 H 0.000000 42 H 6.570907 0.000000 43 H 7.097377 1.780291 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256247 0.0636680 0.0617433 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4573643614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.005373 -0.000885 0.000797 Rot= 1.000000 0.000003 0.000040 -0.000154 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1188 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3286 2683. Error on total polarization charges = 0.00855 SCF Done: E(RM062X) = -1754.22021533 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000196881 0.000030059 0.000081754 2 9 0.000335002 0.000156960 0.000061819 3 9 0.000419131 -0.000084650 -0.000121499 4 8 0.000086737 0.000193652 0.000297607 5 1 0.000014612 -0.000141650 -0.000674366 6 7 -0.000223544 -0.000218016 0.000841094 7 7 -0.000233666 0.000010985 -0.000130493 8 7 -0.000049693 0.000242099 0.000638419 9 7 0.000022220 -0.000227493 -0.000199804 10 7 0.000104187 0.000030020 -0.000256636 11 6 0.000046832 -0.000156008 -0.000391317 12 6 0.000229939 0.000189743 -0.000416225 13 6 0.000075837 -0.000096010 -0.000241830 14 6 -0.000124924 0.000054831 0.000159909 15 6 -0.000153730 0.000192320 -0.000264476 16 6 0.000307470 -0.000176104 0.000046244 17 6 -0.000573940 0.000095638 -0.000096607 18 6 0.000295552 -0.000563811 0.000046942 19 6 0.000052887 0.000447217 -0.000071146 20 6 -0.000425102 -0.000249983 0.000159251 21 6 0.000120865 -0.000046885 0.000067449 22 6 -0.000093824 0.000127803 0.000115436 23 6 -0.000074554 0.000102993 -0.000078133 24 6 -0.000009149 -0.000012503 0.000105342 25 6 0.000003295 -0.000148792 0.000002650 26 6 0.000018570 0.000251184 0.000113629 27 6 0.000120778 -0.000008657 -0.000302519 28 6 0.000026160 0.000280421 0.000139056 29 6 -0.000024291 -0.000376265 -0.000221805 30 6 -0.000008986 0.000123542 0.000085363 31 6 -0.000187226 -0.000162344 0.000382216 32 1 -0.000016084 -0.000053037 -0.000081313 33 1 -0.000032634 0.000147123 -0.000017910 34 1 -0.000074241 -0.000031652 0.000059769 35 1 -0.000097600 0.000054856 -0.000021100 36 1 -0.000001601 0.000076320 0.000064052 37 1 -0.000066892 -0.000006083 0.000088241 38 1 -0.000004693 -0.000101378 -0.000064078 39 1 -0.000029047 0.000012476 0.000093947 40 1 -0.000010155 0.000066631 0.000068517 41 1 0.000025771 -0.000035821 -0.000083928 42 1 -0.000044768 0.000106577 -0.000007723 43 1 0.000057618 -0.000096309 0.000024202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841094 RMS 0.000206918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679619 RMS 0.000136288 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.42D-05 DEPred=-1.87D-05 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.0454D-01 1.0680D-01 Trust test= 7.59D-01 RLast= 3.56D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00463 0.01012 0.01044 0.01103 0.01177 Eigenvalues --- 0.01436 0.01535 0.01562 0.01574 0.01639 Eigenvalues --- 0.01771 0.01787 0.01830 0.01858 0.01953 Eigenvalues --- 0.02052 0.02091 0.02100 0.02105 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02206 0.02212 Eigenvalues --- 0.02213 0.02314 0.02360 0.02381 0.02480 Eigenvalues --- 0.02502 0.02556 0.02582 0.02602 0.02702 Eigenvalues --- 0.02958 0.03395 0.04612 0.05223 0.05746 Eigenvalues --- 0.06693 0.09201 0.09294 0.11354 0.12665 Eigenvalues --- 0.13196 0.15702 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16067 Eigenvalues --- 0.16111 0.17787 0.18072 0.20406 0.20791 Eigenvalues --- 0.22007 0.22629 0.23001 0.23176 0.23395 Eigenvalues --- 0.23715 0.24120 0.24240 0.24492 0.24626 Eigenvalues --- 0.24908 0.24991 0.24999 0.25000 0.25067 Eigenvalues --- 0.29181 0.29859 0.30381 0.30844 0.31438 Eigenvalues --- 0.33105 0.33394 0.34079 0.34325 0.34908 Eigenvalues --- 0.34995 0.35043 0.35155 0.35240 0.35267 Eigenvalues --- 0.35380 0.35436 0.35503 0.35530 0.35638 Eigenvalues --- 0.35914 0.35936 0.36071 0.39728 0.41674 Eigenvalues --- 0.41896 0.42456 0.42887 0.45743 0.45914 Eigenvalues --- 0.46691 0.47819 0.47947 0.48420 0.48769 Eigenvalues --- 0.49700 0.51401 0.51736 0.53323 0.54650 Eigenvalues --- 0.54986 0.56413 0.58130 0.58720 0.61359 Eigenvalues --- 0.62074 0.65124 1.29654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.35609739D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08786 0.56088 -0.30119 -0.30277 -0.04477 Iteration 1 RMS(Cart)= 0.00698944 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29572 -0.00004 -0.00023 -0.00008 -0.00032 3.29540 R2 3.23944 0.00008 -0.00021 0.00033 0.00012 3.23955 R3 2.53532 -0.00037 0.00107 -0.00096 0.00010 2.53542 R4 2.54918 0.00041 -0.00072 0.00084 0.00012 2.54931 R5 1.84631 0.00068 -0.00109 0.00171 0.00062 1.84692 R6 2.60749 -0.00004 -0.00058 0.00012 -0.00046 2.60703 R7 2.56096 -0.00014 0.00024 -0.00049 -0.00025 2.56071 R8 2.49814 -0.00029 0.00062 -0.00072 -0.00009 2.49804 R9 2.55133 0.00038 -0.00102 0.00096 -0.00005 2.55127 R10 2.49627 -0.00001 0.00014 -0.00002 0.00012 2.49639 R11 2.53457 0.00012 -0.00052 0.00048 -0.00004 2.53453 R12 2.74973 -0.00046 0.00065 -0.00110 -0.00044 2.74929 R13 2.45774 -0.00023 0.00041 -0.00047 -0.00006 2.45768 R14 2.60351 -0.00001 -0.00023 -0.00013 -0.00036 2.60315 R15 2.18826 -0.00024 0.00012 -0.00022 -0.00010 2.18816 R16 2.04124 0.00010 -0.00019 0.00032 0.00013 2.04137 R17 2.04131 0.00010 -0.00012 0.00028 0.00016 2.04147 R18 2.86538 -0.00024 -0.00034 -0.00016 -0.00050 2.86488 R19 2.05462 0.00008 -0.00000 0.00006 0.00006 2.05467 R20 2.06606 0.00011 -0.00013 0.00042 0.00029 2.06635 R21 2.93979 -0.00031 0.00141 -0.00052 0.00089 2.94068 R22 2.78159 0.00012 -0.00058 0.00032 -0.00026 2.78133 R23 2.80569 -0.00012 -0.00077 0.00014 -0.00063 2.80506 R24 2.78616 -0.00019 -0.00177 0.00093 -0.00084 2.78532 R25 2.97581 0.00016 0.00118 0.00025 0.00143 2.97724 R26 2.54329 0.00011 -0.00005 0.00013 0.00008 2.54337 R27 2.04636 0.00005 -0.00015 0.00020 0.00005 2.04641 R28 2.75191 -0.00015 -0.00079 -0.00017 -0.00096 2.75095 R29 2.53776 0.00007 0.00127 -0.00054 0.00073 2.53849 R30 2.05616 0.00010 -0.00011 0.00027 0.00015 2.05631 R31 2.51343 0.00002 0.00136 -0.00057 0.00079 2.51422 R32 2.79226 0.00006 -0.00008 0.00006 -0.00002 2.79224 R33 2.05103 0.00008 -0.00015 0.00029 0.00014 2.05117 R34 2.58538 -0.00009 0.00015 -0.00017 -0.00002 2.58536 R35 2.04088 0.00008 -0.00015 0.00024 0.00009 2.04096 R36 2.78773 -0.00007 0.00019 -0.00024 -0.00004 2.78769 R37 2.64808 -0.00012 0.00017 -0.00036 -0.00019 2.64789 R38 2.64660 -0.00003 -0.00022 -0.00013 -0.00034 2.64626 R39 2.61883 -0.00009 0.00024 -0.00016 0.00008 2.61891 R40 2.04929 0.00011 -0.00021 0.00037 0.00016 2.04944 R41 2.64564 -0.00002 -0.00010 -0.00009 -0.00018 2.64545 R42 2.04841 0.00007 -0.00016 0.00023 0.00007 2.04849 R43 2.64355 -0.00001 -0.00007 -0.00005 -0.00012 2.64343 R44 2.71764 0.00008 0.00004 0.00028 0.00032 2.71796 R45 2.62103 -0.00005 0.00029 -0.00008 0.00021 2.62123 R46 2.04866 0.00008 -0.00020 0.00026 0.00006 2.04872 R47 2.04730 0.00005 -0.00005 0.00019 0.00014 2.04744 A1 1.55327 0.00004 -0.00016 -0.00003 -0.00019 1.55308 A2 1.87178 0.00001 -0.00035 0.00025 -0.00010 1.87168 A3 1.79299 0.00056 -0.00169 0.00206 0.00038 1.79337 A4 1.79398 0.00009 -0.00087 0.00091 0.00004 1.79401 A5 1.91194 -0.00004 0.00054 -0.00042 0.00012 1.91206 A6 2.09750 -0.00015 0.00097 -0.00079 0.00018 2.09768 A7 2.27371 0.00019 -0.00151 0.00121 -0.00030 2.27341 A8 1.94937 0.00015 -0.00037 0.00048 0.00011 1.94948 A9 2.00037 -0.00033 0.00136 -0.00161 -0.00025 2.00012 A10 2.15858 0.00015 -0.00063 0.00063 -0.00001 2.15857 A11 2.12423 0.00018 -0.00073 0.00099 0.00026 2.12449 A12 1.92546 -0.00028 0.00066 -0.00093 -0.00027 1.92519 A13 2.21650 0.00010 -0.00028 0.00014 -0.00014 2.21636 A14 2.14121 0.00018 -0.00037 0.00078 0.00041 2.14162 A15 1.92794 -0.00059 0.00069 -0.00199 -0.00130 1.92664 A16 1.88699 0.00017 -0.00103 0.00101 -0.00002 1.88697 A17 1.90281 0.00018 0.00100 -0.00061 0.00038 1.90319 A18 1.96070 0.00012 -0.00078 0.00071 -0.00007 1.96063 A19 1.87441 0.00016 0.00050 0.00014 0.00064 1.87505 A20 1.91042 -0.00004 -0.00031 0.00071 0.00040 1.91081 A21 1.98117 -0.00005 0.00153 -0.00180 -0.00028 1.98089 A22 2.00944 0.00009 0.00054 -0.00096 -0.00042 2.00902 A23 1.99897 0.00018 -0.00044 0.00196 0.00151 2.00048 A24 2.11905 -0.00016 -0.00284 0.00169 -0.00115 2.11790 A25 2.10361 -0.00008 0.00021 0.00014 0.00035 2.10396 A26 2.03789 0.00004 0.00054 -0.00101 -0.00047 2.03743 A27 2.14857 -0.00024 -0.00117 0.00077 -0.00040 2.14816 A28 1.94254 0.00017 0.00048 0.00026 0.00074 1.94328 A29 2.07620 0.00001 0.00015 -0.00035 -0.00020 2.07600 A30 2.10552 -0.00013 0.00011 0.00004 0.00015 2.10567 A31 2.10111 -0.00015 -0.00079 0.00005 -0.00075 2.10036 A32 2.08394 0.00012 0.00045 0.00019 0.00064 2.08459 A33 2.09805 0.00003 0.00035 -0.00025 0.00011 2.09816 A34 2.11077 0.00008 -0.00090 0.00058 -0.00032 2.11046 A35 2.07451 -0.00001 -0.00017 -0.00006 -0.00023 2.07428 A36 2.08086 -0.00006 0.00107 -0.00058 0.00049 2.08135 A37 2.00557 0.00030 0.00142 0.00058 0.00200 2.00757 A38 2.06998 -0.00016 -0.00034 -0.00035 -0.00069 2.06928 A39 2.18551 -0.00012 -0.00072 -0.00014 -0.00087 2.18464 A40 2.17025 -0.00038 -0.00306 0.00018 -0.00288 2.16737 A41 2.06493 -0.00029 -0.00112 0.00055 -0.00057 2.06435 A42 2.13513 0.00016 -0.00065 -0.00030 -0.00095 2.13418 A43 2.07233 0.00014 0.00208 -0.00036 0.00171 2.07405 A44 2.18261 0.00020 0.00021 0.00033 0.00054 2.18315 A45 2.03312 -0.00006 -0.00035 0.00068 0.00033 2.03345 A46 2.13369 0.00017 -0.00067 0.00016 -0.00051 2.13318 A47 1.93832 -0.00004 -0.00097 0.00013 -0.00084 1.93748 A48 1.94682 -0.00010 0.00077 -0.00073 0.00003 1.94685 A49 1.99303 -0.00008 0.00030 -0.00018 0.00012 1.99315 A50 2.19266 0.00015 -0.00005 0.00043 0.00038 2.19304 A51 2.09744 -0.00007 -0.00027 -0.00024 -0.00051 2.09694 A52 1.93234 -0.00006 0.00014 0.00001 0.00014 1.93248 A53 2.10046 0.00011 -0.00080 0.00064 -0.00016 2.10031 A54 2.25037 -0.00005 0.00066 -0.00065 0.00002 2.25038 A55 1.99670 -0.00004 0.00008 -0.00027 -0.00020 1.99651 A56 2.07850 -0.00002 0.00007 -0.00016 -0.00009 2.07841 A57 2.20796 0.00006 -0.00015 0.00043 0.00029 2.20825 A58 2.11642 0.00008 -0.00019 0.00047 0.00028 2.11670 A59 2.08750 -0.00005 0.00009 -0.00023 -0.00014 2.08736 A60 2.07927 -0.00003 0.00010 -0.00024 -0.00014 2.07913 A61 2.10656 0.00004 -0.00008 0.00019 0.00011 2.10667 A62 2.10067 -0.00007 0.00029 -0.00050 -0.00021 2.10046 A63 2.07592 0.00003 -0.00021 0.00031 0.00010 2.07602 A64 2.08704 0.00008 -0.00028 0.00047 0.00019 2.08723 A65 2.10260 0.00003 -0.00021 0.00038 0.00016 2.10277 A66 2.09353 -0.00011 0.00049 -0.00084 -0.00035 2.09318 A67 2.10005 -0.00018 0.00056 -0.00098 -0.00042 2.09962 A68 2.09088 -0.00000 -0.00020 0.00028 0.00008 2.09096 A69 2.09225 0.00018 -0.00036 0.00071 0.00035 2.09260 A70 2.08737 0.00013 -0.00047 0.00077 0.00030 2.08767 A71 2.09310 -0.00013 0.00059 -0.00092 -0.00032 2.09278 A72 2.10272 -0.00001 -0.00013 0.00014 0.00002 2.10274 A73 2.10606 -0.00005 0.00017 -0.00021 -0.00004 2.10602 A74 2.07797 -0.00006 0.00040 -0.00061 -0.00021 2.07776 A75 2.09915 0.00011 -0.00057 0.00082 0.00025 2.09940 A76 3.13799 0.00030 0.00181 0.00664 0.00845 3.14645 A77 3.14179 -0.00001 0.00002 -0.00030 -0.00028 3.14151 D1 0.00836 0.00008 0.00164 -0.00066 0.00098 0.00933 D2 3.13836 0.00007 0.00038 0.00055 0.00094 3.13930 D3 -0.00976 -0.00008 -0.00152 0.00053 -0.00099 -0.01075 D4 3.12716 -0.00003 -0.00067 0.00014 -0.00053 3.12663 D5 -0.88155 0.00003 -0.00224 -0.00058 -0.00282 -0.88437 D6 1.67183 -0.00022 -0.00442 -0.00156 -0.00598 1.66586 D7 2.89094 -0.00001 -0.00408 -0.00103 -0.00511 2.88583 D8 -0.00787 0.00005 -0.00020 0.00109 0.00088 -0.00698 D9 3.13424 -0.00001 -0.00063 0.00055 -0.00009 3.13415 D10 0.00627 0.00000 0.00113 -0.00133 -0.00019 0.00608 D11 -3.13124 0.00004 -0.00141 0.00249 0.00107 -3.13017 D12 -0.00176 0.00007 0.00145 -0.00047 0.00098 -0.00078 D13 3.13234 0.00003 0.00033 -0.00032 0.00001 3.13235 D14 0.00608 -0.00007 -0.00077 -0.00040 -0.00117 0.00491 D15 -3.13601 -0.00002 -0.00035 0.00013 -0.00022 -3.13623 D16 -0.00304 -0.00004 -0.00170 0.00120 -0.00051 -0.00355 D17 3.13468 -0.00008 0.00071 -0.00242 -0.00171 3.13297 D18 -3.13615 -0.00000 -0.00044 0.00103 0.00059 -3.13556 D19 0.00157 -0.00004 0.00198 -0.00259 -0.00061 0.00095 D20 -0.84523 0.00001 0.00431 0.00053 0.00484 -0.84039 D21 -2.99713 0.00011 0.00552 0.00025 0.00577 -2.99136 D22 1.21055 -0.00004 0.00592 -0.00083 0.00509 1.21564 D23 2.28712 -0.00003 0.00293 0.00071 0.00364 2.29076 D24 0.13522 0.00007 0.00414 0.00044 0.00457 0.13979 D25 -1.94029 -0.00008 0.00454 -0.00064 0.00389 -1.93639 D26 -0.00444 -0.00006 -0.00126 0.00059 -0.00067 -0.00512 D27 -3.13514 -0.00004 -0.00008 -0.00056 -0.00064 -3.13578 D28 -0.00342 -0.00001 0.00005 -0.00017 -0.00012 -0.00354 D29 -3.13807 0.00001 0.00080 -0.00051 0.00030 -3.13777 D30 1.19421 -0.00006 0.00321 -0.00235 0.00086 1.19507 D31 -1.31804 0.00011 0.00414 -0.00019 0.00394 -1.31410 D32 -2.61992 0.00008 0.00495 -0.00121 0.00374 -2.61617 D33 -2.98047 -0.00017 0.00185 -0.00197 -0.00012 -2.98059 D34 0.79047 0.00000 0.00278 0.00018 0.00296 0.79342 D35 -0.51141 -0.00003 0.00359 -0.00084 0.00276 -0.50865 D36 -0.87893 -0.00004 0.00133 -0.00058 0.00075 -0.87818 D37 2.89200 0.00013 0.00226 0.00157 0.00383 2.89583 D38 1.59013 0.00010 0.00307 0.00056 0.00363 1.59376 D39 -0.04280 0.00020 -0.00033 0.00259 0.00225 -0.04055 D40 -2.56540 0.00020 -0.00025 0.00249 0.00224 -2.56315 D41 2.46005 -0.00002 -0.00098 0.00015 -0.00084 2.45922 D42 -0.06254 -0.00002 -0.00090 0.00005 -0.00084 -0.06338 D43 0.07374 -0.00001 -0.00160 0.00179 0.00020 0.07393 D44 2.66218 0.00004 -0.00006 0.00216 0.00210 2.66428 D45 -2.38896 -0.00007 -0.00406 0.00199 -0.00207 -2.39103 D46 0.19948 -0.00002 -0.00252 0.00235 -0.00017 0.19931 D47 -2.89602 0.00013 0.00161 0.00051 0.00212 -2.89389 D48 0.25903 0.00014 0.00115 0.00152 0.00267 0.26170 D49 -0.30323 -0.00001 0.00095 0.00084 0.00179 -0.30144 D50 2.85181 0.00000 0.00049 0.00184 0.00234 2.85415 D51 2.26640 0.00003 0.00218 0.00079 0.00297 2.26937 D52 -0.86174 0.00004 0.00172 0.00179 0.00352 -0.85822 D53 0.10505 0.00001 -0.00208 -0.00047 -0.00255 0.10250 D54 3.09303 0.00001 -0.00006 -0.00126 -0.00132 3.09171 D55 -2.44692 0.00004 -0.00206 -0.00015 -0.00221 -2.44913 D56 0.54106 0.00004 -0.00004 -0.00094 -0.00098 0.54008 D57 1.27756 -0.00005 -0.00333 0.00004 -0.00329 1.27428 D58 -2.01764 -0.00005 -0.00131 -0.00075 -0.00205 -2.01969 D59 -0.19238 -0.00004 -0.00033 -0.00122 -0.00154 -0.19392 D60 -2.55017 -0.00001 0.00044 -0.00035 0.00008 -2.55009 D61 2.32295 0.00010 0.00114 -0.00122 -0.00007 2.32287 D62 -0.03485 0.00013 0.00191 -0.00035 0.00155 -0.03330 D63 3.13728 0.00001 0.00058 -0.00028 0.00029 3.13757 D64 -0.20384 0.00005 0.00054 -0.00063 -0.00009 -0.20394 D65 -0.01787 0.00000 0.00104 -0.00129 -0.00025 -0.01813 D66 2.92419 0.00004 0.00100 -0.00164 -0.00064 2.92355 D67 -2.82401 0.00007 -0.00227 0.00043 -0.00185 -2.82586 D68 0.53024 -0.00001 -0.00380 -0.00003 -0.00384 0.52640 D69 0.51294 0.00003 -0.00215 0.00069 -0.00147 0.51148 D70 -2.41600 -0.00006 -0.00367 0.00023 -0.00345 -2.41945 D71 -0.27666 -0.00004 0.00299 -0.00084 0.00214 -0.27452 D72 2.63612 0.00005 0.00471 -0.00036 0.00434 2.64046 D73 2.72098 -0.00002 0.00035 0.00021 0.00056 2.72154 D74 -0.26051 0.00002 -0.00173 0.00096 -0.00077 -0.26127 D75 -0.14337 0.00007 0.00408 0.00017 0.00425 -0.13912 D76 2.98600 0.00005 0.00276 0.00145 0.00421 2.99021 D77 1.17376 0.00002 0.00435 -0.00002 0.00433 1.17809 D78 -1.98006 0.00000 0.00302 0.00127 0.00429 -1.97577 D79 -2.75495 0.00002 0.00291 -0.00055 0.00236 -2.75260 D80 0.37441 0.00000 0.00158 0.00074 0.00232 0.37673 D81 0.00965 0.00007 0.00118 -0.00033 0.00085 0.01050 D82 -3.13949 0.00005 0.00036 0.00003 0.00040 -3.13909 D83 -3.12676 0.00001 0.00025 0.00010 0.00035 -3.12641 D84 0.00729 -0.00000 -0.00057 0.00046 -0.00011 0.00718 D85 -3.01393 -0.00001 -0.00029 0.00018 -0.00011 -3.01403 D86 0.12817 -0.00000 -0.00033 0.00034 0.00001 0.12818 D87 0.13553 0.00001 0.00057 -0.00020 0.00037 0.13590 D88 -3.00556 0.00001 0.00052 -0.00004 0.00048 -3.00507 D89 -3.13369 0.00000 0.00007 -0.00003 0.00004 -3.13365 D90 0.01718 0.00000 0.00003 0.00010 0.00013 0.01731 D91 0.00739 -0.00000 0.00011 -0.00019 -0.00007 0.00732 D92 -3.12492 -0.00000 0.00008 -0.00006 0.00002 -3.12490 D93 3.13528 -0.00000 -0.00006 -0.00002 -0.00008 3.13520 D94 -0.00491 -0.00000 0.00003 -0.00010 -0.00007 -0.00498 D95 -0.00582 0.00000 -0.00011 0.00014 0.00003 -0.00578 D96 3.13718 0.00000 -0.00002 0.00006 0.00004 3.13722 D97 -0.00388 0.00000 -0.00006 0.00011 0.00005 -0.00384 D98 -3.14089 0.00000 -0.00006 0.00014 0.00007 -3.14082 D99 3.12856 0.00000 -0.00002 -0.00002 -0.00005 3.12851 D100 -0.00845 0.00000 -0.00002 0.00001 -0.00002 -0.00847 D101 -0.00128 -0.00000 0.00000 0.00002 0.00002 -0.00126 D102 -3.14017 -0.00000 -0.00001 -0.00005 -0.00006 -3.14024 D103 3.13575 0.00000 0.00000 -0.00001 -0.00000 3.13575 D104 -0.00314 -0.00000 -0.00001 -0.00008 -0.00009 -0.00323 D105 0.00283 -0.00000 0.00000 -0.00007 -0.00006 0.00277 D106 -3.14002 -0.00000 0.00007 -0.00010 -0.00004 -3.14005 D107 -3.14146 0.00000 0.00002 0.00000 0.00002 -3.14144 D108 -0.00112 -0.00000 0.00008 -0.00003 0.00005 -0.00108 D109 0.00076 0.00000 0.00005 -0.00001 0.00004 0.00080 D110 3.14093 0.00000 -0.00004 0.00007 0.00003 3.14096 D111 -3.13957 0.00000 -0.00001 0.00002 0.00001 -3.13956 D112 0.00060 0.00000 -0.00010 0.00010 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000680 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.037387 0.000006 NO RMS Displacement 0.006989 0.000004 NO Predicted change in Energy=-1.030442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.590491 5.326298 7.269151 2 9 0 -1.128692 7.953937 3.836873 3 9 0 3.870372 9.618106 3.830443 4 8 0 3.102800 5.633463 4.899360 5 1 0 3.268266 5.385382 3.968613 6 7 0 5.300251 7.415462 0.961082 7 7 0 4.397307 6.017432 2.478254 8 7 0 4.967828 7.074700 3.094200 9 7 0 2.040741 7.548475 8.473716 10 7 0 -0.342543 9.390111 15.469641 11 6 0 4.619313 6.268628 1.200464 12 6 0 5.497415 7.896844 2.176334 13 6 0 4.929586 7.184653 4.544395 14 6 0 3.523959 6.937828 5.055901 15 6 0 2.409044 8.013660 4.910571 16 6 0 1.049205 7.524540 4.571517 17 6 0 0.102806 8.384044 4.150797 18 6 0 0.336757 9.815614 4.273470 19 6 0 1.625748 10.188287 4.209464 20 6 0 2.652811 9.353932 4.347792 21 6 0 3.050129 7.591635 6.286458 22 6 0 2.266613 6.931644 7.351250 23 6 0 0.963732 5.542409 8.850065 24 6 0 1.302797 6.773505 9.341152 25 6 0 0.948318 7.318588 10.665309 26 6 0 0.332733 6.521158 11.639234 27 6 0 -0.003654 7.048069 12.876100 28 6 0 0.279285 8.390258 13.155799 29 6 0 0.899018 9.195976 12.194805 30 6 0 1.229604 8.658454 10.959565 31 6 0 -0.066319 8.941405 14.438550 32 1 0 4.277295 5.601574 0.422650 33 1 0 6.001270 8.816073 2.437468 34 1 0 0.820501 6.471415 4.677923 35 1 0 -0.483748 10.450617 4.601521 36 1 0 3.674433 8.385289 6.684606 37 1 0 0.385065 4.760362 9.319121 38 1 0 0.119921 5.476926 11.438063 39 1 0 -0.479143 6.427667 13.627162 40 1 0 1.116493 10.234208 12.418695 41 1 0 1.709332 9.272798 10.207020 42 1 0 5.302337 8.168498 4.818789 43 1 0 5.575523 6.416074 4.977657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.106758 0.000000 3 F 5.953334 5.268789 0.000000 4 O 2.827956 4.941558 4.196324 0.000000 5 H 3.702968 5.093925 4.277567 0.977350 0.000000 6 N 7.610431 7.063386 3.889656 4.849160 4.158778 7 N 5.595406 6.011036 3.882130 2.772172 1.973674 8 N 5.647436 6.204206 2.866248 2.968855 2.550864 9 N 2.567445 5.631165 5.402861 4.191809 5.146041 10 N 9.354103 11.747422 12.380290 11.735145 12.702340 11 C 6.847679 6.544499 4.323968 4.047848 3.204388 12 C 6.914372 6.831247 2.888960 4.274570 3.806417 13 C 4.693328 6.147772 2.748337 2.422671 2.515727 14 C 3.351686 4.915858 2.967430 1.379583 1.912502 15 C 3.668084 3.697562 2.424130 2.479266 2.921197 16 C 3.521717 2.338229 3.590431 2.810855 3.140657 17 C 4.613800 1.341688 3.977447 4.138358 4.364093 18 C 5.540750 2.409149 3.566751 5.053031 5.321057 19 C 5.744725 3.566242 2.346721 4.837774 5.081710 20 C 5.087700 4.064577 1.349034 3.787955 4.033851 21 C 2.868445 4.857394 3.288069 2.400261 3.207420 22 C 1.743851 4.992397 4.710117 2.897627 3.851813 23 C 1.714298 5.943551 7.089179 4.493547 5.400380 24 C 2.543691 6.132099 6.712087 4.926380 5.886776 25 C 3.989424 7.165556 7.780847 6.381819 7.346100 26 C 4.701837 8.066316 9.114998 7.340788 8.291306 27 C 6.078130 9.153903 10.170402 8.676378 9.633966 28 C 6.764595 9.434785 10.068058 9.151008 10.117692 29 C 6.301953 8.689609 8.886489 8.412590 9.370389 30 C 4.985244 7.535957 7.662830 7.027482 7.983893 31 C 8.198433 10.700434 11.335228 10.582152 11.549214 32 H 7.359977 6.812871 5.283102 4.628324 3.693065 33 H 7.414759 7.316964 2.669150 4.958936 4.645789 34 H 2.935752 2.589321 4.463362 2.441329 2.770225 35 H 6.138189 2.689620 4.499555 6.013070 6.335203 36 H 3.747256 5.600504 3.115201 3.329626 4.067066 37 H 2.444527 6.522685 8.116072 5.261433 6.109945 38 H 4.423245 8.091521 9.438811 7.188651 8.106364 39 H 6.776482 9.929812 11.183599 9.467608 10.412348 40 H 7.129521 9.159049 9.039995 9.036187 9.977231 41 H 4.921388 7.097362 6.741667 6.584662 7.513987 42 H 5.278274 6.509096 2.264667 3.357210 3.550491 43 H 4.724302 6.972296 3.804820 2.594797 2.721017 6 7 8 9 10 6 N 0.000000 7 N 2.252023 0.000000 8 N 2.185593 1.350074 0.000000 9 N 8.190346 6.621409 6.142597 0.000000 10 N 15.691993 14.234370 13.664286 7.616734 0.000000 11 C 1.355067 1.321035 2.087450 7.822227 15.426376 12 C 1.321908 2.198542 1.341216 7.192147 14.596128 13 C 3.609820 2.432008 1.454860 4.890538 12.329655 14 C 4.488975 2.873001 2.439624 3.775484 11.375830 15 C 4.931063 3.722134 3.275397 3.612208 10.998173 16 C 5.578399 4.226454 4.211939 4.026273 11.143896 17 C 6.174615 5.180829 5.147739 4.810551 11.372192 18 C 6.431867 5.842693 5.509093 5.068091 11.224827 19 C 5.634050 5.298553 4.701887 5.032362 11.458745 20 C 4.715550 4.203650 3.482197 4.545058 11.518202 21 C 5.783919 4.335369 3.759695 2.409320 9.953672 22 C 7.090225 5.396455 5.043759 1.300550 8.874685 23 C 9.195095 7.253623 7.177094 2.307788 7.767236 24 C 9.306843 7.566175 7.248971 1.377528 6.863829 25 C 10.635823 8.978664 8.575409 2.459536 5.388797 26 C 11.810967 10.034841 9.736946 3.740744 4.833105 27 C 13.047377 11.337807 10.972780 4.879645 3.510906 28 C 13.223897 11.687531 11.178055 5.072793 2.596197 29 C 12.195803 10.805209 10.191959 4.226617 3.507665 30 C 10.866685 9.430905 8.851359 2.840676 4.831952 31 C 14.586663 13.096651 12.550757 6.477592 1.157923 32 H 2.150939 2.100678 3.127957 8.579759 16.189745 33 H 2.152407 3.225950 2.128774 7.329999 14.505551 34 H 5.896973 4.223528 4.480229 4.130023 11.239779 35 H 7.477941 6.927200 6.586996 5.457964 10.920652 36 H 6.028480 4.880849 4.035038 2.563225 9.711982 37 H 10.053130 8.029680 8.068923 3.351051 7.732586 38 H 11.847400 9.943156 9.781367 4.094901 5.637421 39 H 13.957318 12.175640 11.875666 5.845000 3.491341 40 H 12.519028 11.285270 10.571731 4.861097 3.485621 41 H 10.091173 8.806614 8.126601 2.467279 5.649702 42 H 3.930519 3.305189 2.069420 4.937705 12.116008 43 H 4.148184 2.791796 2.085784 5.098965 12.407664 11 12 13 14 15 11 C 0.000000 12 C 2.091524 0.000000 13 C 3.480983 2.537195 0.000000 14 C 4.063499 3.620242 1.516030 0.000000 15 C 4.657823 4.126468 2.678520 1.556139 0.000000 16 C 5.068233 5.065776 3.895332 2.589067 1.484372 17 C 5.794677 5.765212 4.989114 3.822962 2.456252 18 C 6.353327 5.891693 5.299947 4.364872 2.819098 19 C 5.777477 4.937017 4.477649 3.858127 2.415390 20 C 4.826168 3.863950 3.150893 2.664183 1.473930 21 C 5.484525 4.793275 2.594759 1.471818 1.575488 22 C 6.618682 6.176524 3.877353 2.617170 2.673566 23 C 8.509233 8.404542 6.079782 4.785147 4.869868 24 C 8.804826 8.378026 6.027563 4.829486 4.731998 25 C 10.205974 9.648387 7.303015 6.184203 5.977780 26 C 11.287446 10.867977 8.479859 7.327878 7.198161 27 C 12.581725 12.060977 9.683637 8.579727 8.378730 28 C 12.894464 12.166388 9.860784 8.845666 8.524171 29 C 11.970192 11.099674 8.878044 7.934324 7.532470 30 C 10.603840 9.794866 7.550918 6.563372 6.196544 31 C 14.294957 13.505858 11.222279 10.243950 9.887897 32 H 1.080247 3.135660 4.463227 4.880584 5.426781 33 H 3.151104 1.080297 2.872138 4.064612 4.434433 34 H 5.154107 5.492114 4.172663 2.769313 2.226233 35 H 7.422766 6.941008 6.322497 5.348632 3.795065 36 H 5.953894 4.887367 2.756345 2.184139 2.210546 37 H 9.279887 9.327006 7.023379 5.724426 5.840868 38 H 11.210698 10.979666 8.577404 7.379275 7.367717 39 H 13.432884 12.999969 10.598303 9.473732 9.318581 40 H 12.403398 11.382518 9.265208 8.418595 7.935581 41 H 9.930311 8.985251 6.840739 5.939611 5.488843 42 H 4.143465 2.663536 1.087285 2.175638 2.898887 43 H 3.899137 3.169573 1.093465 2.118317 3.547305 16 17 18 19 20 16 C 0.000000 17 C 1.345891 0.000000 18 C 2.417734 1.455739 0.000000 19 C 2.749370 2.361798 1.343309 0.000000 20 C 2.443006 2.735327 2.362791 1.330467 0.000000 21 C 2.636139 3.725007 4.044823 3.617371 2.649902 22 C 3.092010 4.127279 4.638357 4.570257 3.877807 23 C 4.716155 5.558705 6.292742 6.599820 6.136053 24 C 4.835057 5.565393 5.989078 6.172459 5.780551 25 C 6.098107 6.654995 6.889467 7.097325 6.852659 26 C 7.174450 7.720097 8.068948 8.385773 8.159196 27 C 8.384607 8.827632 9.043253 9.360902 9.225282 28 C 8.662110 9.006734 8.996150 9.224033 9.172964 29 C 7.805817 8.123993 7.965402 8.079510 8.042160 30 C 6.490413 6.906830 6.843980 6.932617 6.798878 31 C 10.030466 10.304228 10.210561 10.442796 10.458835 32 H 5.597451 6.250406 6.936482 6.512189 5.667969 33 H 5.544833 6.157437 6.037938 4.916110 3.892404 34 H 1.082912 2.109762 3.403124 3.831842 3.431508 35 H 3.303449 2.194977 1.088152 2.161596 3.332431 36 H 3.478197 4.379122 4.358840 3.684323 2.728127 37 H 5.533670 6.318411 7.142583 7.557132 7.138463 38 H 7.225355 7.845756 8.378701 8.758829 8.468686 39 H 9.248983 9.693687 9.981755 10.356923 10.221490 40 H 8.302111 8.532808 8.193162 8.225140 8.262847 41 H 5.937261 6.328400 6.114379 6.067601 5.935258 42 H 4.308708 5.246694 5.259976 4.238884 2.940592 43 H 4.677735 5.874286 6.284698 5.515473 4.191657 21 22 23 24 25 21 C 0.000000 22 C 1.477588 0.000000 23 C 3.889017 2.423616 0.000000 24 C 3.612985 2.216677 1.368111 0.000000 25 C 4.864823 3.587565 2.539717 1.475183 0.000000 26 C 6.097734 4.721779 3.022511 2.507166 1.401202 27 C 7.283161 5.974248 4.405883 3.778632 2.422194 28 C 7.450049 6.306332 5.207501 4.267670 2.792601 29 C 6.489203 5.518835 4.953789 3.764935 2.422059 30 C 5.127410 4.132456 3.772322 2.485488 1.400338 31 C 8.831236 7.727324 6.621582 5.705939 4.230883 32 H 6.312727 7.336035 9.055634 9.474214 10.906067 33 H 5.002320 6.453215 8.787210 8.597010 9.770985 34 H 2.968758 3.074041 4.276720 4.697826 6.048375 35 H 4.847792 5.244871 6.651002 6.259153 6.973518 36 H 1.085432 2.130599 4.485429 3.908930 4.941209 37 H 4.931097 3.482413 1.080031 2.212569 2.945165 38 H 6.292626 4.840096 2.722874 2.734475 2.162200 39 H 8.227789 6.868787 5.068158 4.654546 3.406458 40 H 6.951724 6.157005 5.896731 4.634916 3.406389 41 H 4.471561 3.734567 4.038942 2.676091 2.146651 42 H 2.749412 4.142316 6.478504 6.196296 7.339048 43 H 3.077745 4.104709 6.085018 6.117518 7.387486 26 27 28 29 30 26 C 0.000000 27 C 1.385868 0.000000 28 C 2.407564 1.399914 0.000000 29 C 2.789980 2.427444 1.398842 0.000000 30 C 2.415442 2.790587 2.408004 1.387096 0.000000 31 C 3.721963 2.455586 1.438282 2.455824 3.723281 32 H 11.925474 13.247916 13.634292 12.763859 11.386812 33 H 11.048594 12.171688 12.157510 11.017392 9.768304 34 H 6.978556 8.259653 8.709148 7.995806 6.664047 35 H 8.101647 8.959715 8.831930 7.819471 6.824379 36 H 6.260213 7.324689 7.307763 6.222735 4.932249 37 H 2.913085 4.246976 5.282749 5.311156 4.312704 38 H 1.084519 2.133474 3.385782 3.874401 3.403304 39 H 2.149359 1.084012 2.156191 3.408006 3.874571 40 H 3.874091 3.408142 2.155085 1.084135 2.150549 41 H 3.393786 3.873981 3.393996 2.147975 1.083458 42 H 8.598206 9.712320 9.735808 8.651620 7.384872 43 H 8.477882 9.690822 9.941305 9.037963 7.726480 31 32 33 34 35 31 C 0.000000 32 H 15.048817 0.000000 33 H 13.448320 4.167084 0.000000 34 H 10.107282 5.550981 6.112072 0.000000 35 H 9.960879 7.977701 7.029247 4.188192 0.000000 36 H 8.627059 6.879287 4.861885 3.979273 5.088742 37 H 6.625211 9.747014 9.764614 4.965685 7.442418 38 H 4.586963 11.774490 11.258369 6.868720 8.475868 39 H 2.673510 14.059348 13.149505 9.043222 9.881616 40 H 2.673985 13.242245 11.202546 8.611956 7.982219 41 H 4.600935 10.761330 8.887928 6.261684 6.133390 42 H 11.043534 5.192866 2.564868 4.794454 6.223669 43 H 11.301158 4.805923 3.520485 4.764781 7.289293 36 37 38 39 40 36 H 0.000000 37 H 5.558840 0.000000 38 H 6.609726 2.252483 0.000000 39 H 8.323674 4.699572 2.460679 0.000000 40 H 6.545330 6.332878 4.958481 4.300721 0.000000 41 H 4.129976 4.785826 4.295386 4.957980 2.483400 42 H 2.485627 7.486517 8.827049 10.679112 8.918913 43 H 3.225775 6.966387 8.507787 10.558079 9.477876 41 42 43 41 H 0.000000 42 H 6.569794 0.000000 43 H 7.103136 1.780691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260229 0.0637019 0.0617841 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.0429449365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.007844 -0.005016 0.003881 Rot= 1.000000 0.000112 0.000030 -0.000214 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2003. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2324 1562. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2003. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2171 365. Error on total polarization charges = 0.00855 SCF Done: E(RM062X) = -1754.22022351 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000108327 0.000086202 0.000010036 2 9 0.000340806 0.000174533 0.000044150 3 9 0.000360776 0.000036261 -0.000060729 4 8 -0.000017518 -0.000014072 0.000434321 5 1 0.000022325 -0.000033958 -0.000458388 6 7 -0.000091713 -0.000173295 0.000661143 7 7 -0.000027376 -0.000074023 -0.000243759 8 7 -0.000000769 0.000307401 0.000494646 9 7 0.000057401 -0.000122308 -0.000235435 10 7 -0.000039990 -0.000228036 -0.000048188 11 6 -0.000094337 -0.000115798 -0.000334091 12 6 0.000182675 0.000142239 -0.000440420 13 6 0.000190255 -0.000095873 -0.000163605 14 6 -0.000222251 0.000169073 0.000123667 15 6 -0.000047937 0.000018078 -0.000092761 16 6 0.000309864 -0.000066523 0.000060104 17 6 -0.000622980 -0.000053116 -0.000125866 18 6 0.000228469 -0.000244101 0.000084045 19 6 0.000060835 0.000106447 -0.000106946 20 6 -0.000457848 -0.000036842 0.000135379 21 6 0.000056068 -0.000090667 -0.000092270 22 6 -0.000012666 0.000216269 0.000079897 23 6 -0.000048924 -0.000052326 -0.000005796 24 6 -0.000085913 -0.000071916 0.000092832 25 6 -0.000028202 -0.000204371 -0.000013454 26 6 -0.000033946 0.000095466 0.000156024 27 6 0.000096841 -0.000112518 -0.000308502 28 6 -0.000123370 -0.000064189 0.000265747 29 6 0.000041275 -0.000190449 -0.000227050 30 6 0.000003990 0.000282812 0.000172196 31 6 0.000128956 0.000399395 -0.000058660 32 1 -0.000009276 -0.000032095 -0.000028645 33 1 -0.000026508 0.000058604 -0.000003005 34 1 -0.000040769 -0.000008016 0.000072339 35 1 -0.000084860 0.000019673 -0.000003063 36 1 0.000017270 -0.000002303 0.000031939 37 1 -0.000039559 0.000011728 0.000088123 38 1 -0.000003627 -0.000054505 -0.000039903 39 1 -0.000019374 -0.000009280 0.000047074 40 1 -0.000002893 0.000055292 0.000042384 41 1 0.000000990 -0.000028365 -0.000017119 42 1 0.000004436 0.000029313 -0.000000058 43 1 -0.000028951 -0.000029841 0.000011669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661143 RMS 0.000175378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448496 RMS 0.000090513 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-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= -8.18D-06 DEPred=-1.03D-05 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5715D-02 Trust test= 7.94D-01 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00287 0.01034 0.01064 0.01103 0.01165 Eigenvalues --- 0.01436 0.01531 0.01574 0.01637 0.01673 Eigenvalues --- 0.01774 0.01787 0.01831 0.01926 0.02051 Eigenvalues --- 0.02091 0.02100 0.02101 0.02147 0.02152 Eigenvalues --- 0.02181 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02257 0.02338 0.02381 0.02458 0.02489 Eigenvalues --- 0.02528 0.02567 0.02587 0.02663 0.02924 Eigenvalues --- 0.03040 0.04084 0.04716 0.05458 0.05850 Eigenvalues --- 0.07006 0.09192 0.09281 0.11322 0.12732 Eigenvalues --- 0.13276 0.15710 0.15889 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16045 Eigenvalues --- 0.16250 0.17903 0.18029 0.20412 0.20972 Eigenvalues --- 0.22004 0.22768 0.22925 0.23228 0.23393 Eigenvalues --- 0.23722 0.23927 0.24248 0.24493 0.24653 Eigenvalues --- 0.24884 0.24978 0.24996 0.25000 0.26197 Eigenvalues --- 0.29324 0.29732 0.30375 0.31335 0.32212 Eigenvalues --- 0.33094 0.33381 0.33904 0.34407 0.34870 Eigenvalues --- 0.35015 0.35068 0.35148 0.35220 0.35267 Eigenvalues --- 0.35354 0.35435 0.35448 0.35562 0.35626 Eigenvalues --- 0.35914 0.35941 0.36006 0.39895 0.41519 Eigenvalues --- 0.41767 0.41963 0.42491 0.45715 0.46110 Eigenvalues --- 0.46717 0.47727 0.47949 0.48651 0.49069 Eigenvalues --- 0.50042 0.50726 0.51550 0.52920 0.54499 Eigenvalues --- 0.54792 0.56499 0.57648 0.58567 0.61669 Eigenvalues --- 0.62867 0.65159 1.29458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.81652414D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87062 0.41331 0.22848 -0.28272 -0.25861 RFO-DIIS coefs: 0.02893 Iteration 1 RMS(Cart)= 0.00474961 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29540 -0.00002 -0.00024 -0.00000 -0.00024 3.29516 R2 3.23955 0.00005 -0.00006 0.00019 0.00014 3.23969 R3 2.53542 -0.00038 0.00061 -0.00075 -0.00014 2.53529 R4 2.54931 0.00036 -0.00042 0.00068 0.00027 2.54957 R5 1.84692 0.00045 -0.00026 0.00097 0.00072 1.84764 R6 2.60703 0.00005 -0.00055 0.00026 -0.00029 2.60674 R7 2.56071 -0.00010 -0.00014 -0.00015 -0.00029 2.56042 R8 2.49804 -0.00023 0.00006 -0.00029 -0.00023 2.49781 R9 2.55127 0.00039 -0.00096 0.00109 0.00013 2.55140 R10 2.49639 -0.00004 0.00023 -0.00015 0.00009 2.49648 R11 2.53453 0.00016 -0.00012 0.00022 0.00011 2.53464 R12 2.74929 -0.00012 0.00048 -0.00076 -0.00028 2.74901 R13 2.45768 -0.00019 0.00021 -0.00034 -0.00013 2.45755 R14 2.60315 0.00015 -0.00053 0.00033 -0.00020 2.60295 R15 2.18816 -0.00012 0.00002 -0.00012 -0.00010 2.18806 R16 2.04137 0.00004 -0.00012 0.00023 0.00011 2.04148 R17 2.04147 0.00003 -0.00004 0.00017 0.00013 2.04159 R18 2.86488 0.00011 -0.00019 0.00007 -0.00012 2.86476 R19 2.05467 0.00003 0.00008 -0.00002 0.00005 2.05473 R20 2.06635 0.00001 0.00013 0.00009 0.00022 2.06657 R21 2.94068 -0.00010 0.00137 -0.00079 0.00058 2.94125 R22 2.78133 -0.00004 -0.00035 0.00009 -0.00026 2.78107 R23 2.80506 -0.00010 -0.00047 0.00002 -0.00046 2.80460 R24 2.78532 -0.00004 -0.00117 0.00066 -0.00050 2.78482 R25 2.97724 -0.00003 0.00095 0.00001 0.00096 2.97820 R26 2.54337 0.00015 -0.00006 0.00018 0.00012 2.54349 R27 2.04641 0.00002 -0.00010 0.00015 0.00005 2.04645 R28 2.75095 -0.00008 -0.00064 -0.00005 -0.00069 2.75025 R29 2.53849 0.00002 0.00083 -0.00038 0.00045 2.53894 R30 2.05631 0.00007 -0.00004 0.00020 0.00016 2.05647 R31 2.51422 -0.00007 0.00093 -0.00047 0.00046 2.51468 R32 2.79224 -0.00001 -0.00014 0.00008 -0.00006 2.79218 R33 2.05117 0.00002 0.00001 0.00011 0.00012 2.05129 R34 2.58536 -0.00005 0.00013 -0.00015 -0.00003 2.58533 R35 2.04096 0.00005 -0.00009 0.00018 0.00009 2.04106 R36 2.78769 -0.00005 0.00010 -0.00017 -0.00007 2.78763 R37 2.64789 -0.00004 -0.00005 -0.00012 -0.00017 2.64772 R38 2.64626 0.00015 -0.00043 0.00027 -0.00016 2.64610 R39 2.61891 -0.00015 0.00031 -0.00032 -0.00001 2.61890 R40 2.04944 0.00006 -0.00005 0.00021 0.00016 2.04960 R41 2.64545 0.00011 -0.00025 0.00017 -0.00007 2.64538 R42 2.04849 0.00005 -0.00006 0.00015 0.00009 2.04857 R43 2.64343 0.00002 -0.00014 0.00006 -0.00008 2.64335 R44 2.71796 -0.00005 0.00027 -0.00007 0.00020 2.71816 R45 2.62123 -0.00018 0.00039 -0.00034 0.00006 2.62129 R46 2.04872 0.00006 -0.00011 0.00020 0.00009 2.04881 R47 2.04744 -0.00000 0.00008 0.00002 0.00010 2.04754 A1 1.55308 0.00010 -0.00060 0.00049 -0.00011 1.55297 A2 1.87168 -0.00011 -0.00059 0.00025 -0.00034 1.87134 A3 1.79337 0.00044 -0.00199 0.00245 0.00047 1.79384 A4 1.79401 0.00014 -0.00108 0.00127 0.00018 1.79420 A5 1.91206 -0.00014 0.00016 -0.00028 -0.00012 1.91193 A6 2.09768 -0.00005 0.00087 -0.00071 0.00017 2.09785 A7 2.27341 0.00020 -0.00104 0.00099 -0.00005 2.27336 A8 1.94948 0.00008 -0.00034 0.00045 0.00011 1.94958 A9 2.00012 -0.00028 0.00181 -0.00215 -0.00034 1.99977 A10 2.15857 0.00014 -0.00102 0.00109 0.00007 2.15865 A11 2.12449 0.00013 -0.00079 0.00106 0.00027 2.12477 A12 1.92519 -0.00016 0.00110 -0.00128 -0.00018 1.92501 A13 2.21636 0.00007 -0.00078 0.00064 -0.00014 2.21622 A14 2.14162 0.00009 -0.00032 0.00064 0.00032 2.14194 A15 1.92664 -0.00012 0.00117 -0.00179 -0.00063 1.92601 A16 1.88697 0.00003 -0.00105 0.00092 -0.00013 1.88684 A17 1.90319 0.00005 0.00050 -0.00024 0.00026 1.90346 A18 1.96063 0.00005 -0.00092 0.00083 -0.00009 1.96054 A19 1.87505 -0.00001 0.00047 -0.00016 0.00031 1.87537 A20 1.91081 -0.00000 -0.00012 0.00041 0.00029 1.91110 A21 1.98089 -0.00004 0.00080 -0.00109 -0.00030 1.98060 A22 2.00902 -0.00001 0.00130 -0.00140 -0.00010 2.00892 A23 2.00048 -0.00000 -0.00083 0.00153 0.00070 2.00118 A24 2.11790 0.00002 -0.00206 0.00143 -0.00062 2.11728 A25 2.10396 0.00005 0.00025 0.00010 0.00035 2.10431 A26 2.03743 -0.00006 0.00026 -0.00075 -0.00049 2.03693 A27 2.14816 -0.00000 -0.00055 0.00040 -0.00015 2.14801 A28 1.94328 0.00007 0.00045 0.00016 0.00060 1.94388 A29 2.07600 -0.00006 0.00026 -0.00042 -0.00016 2.07584 A30 2.10567 0.00000 -0.00037 0.00040 0.00002 2.10569 A31 2.10036 -0.00002 -0.00066 0.00022 -0.00046 2.09990 A32 2.08459 0.00003 0.00049 -0.00006 0.00043 2.08502 A33 2.09816 -0.00000 0.00018 -0.00016 0.00002 2.09818 A34 2.11046 0.00013 -0.00081 0.00074 -0.00007 2.11038 A35 2.07428 -0.00002 -0.00022 0.00003 -0.00018 2.07409 A36 2.08135 -0.00011 0.00091 -0.00068 0.00022 2.08157 A37 2.00757 0.00016 0.00133 0.00020 0.00152 2.00909 A38 2.06928 -0.00011 -0.00045 -0.00016 -0.00061 2.06867 A39 2.18464 -0.00004 -0.00087 0.00026 -0.00061 2.18403 A40 2.16737 -0.00013 -0.00238 0.00041 -0.00198 2.16539 A41 2.06435 -0.00010 -0.00079 0.00037 -0.00043 2.06393 A42 2.13418 0.00006 -0.00062 -0.00001 -0.00063 2.13354 A43 2.07405 0.00004 0.00168 -0.00045 0.00122 2.07527 A44 2.18315 -0.00003 0.00017 -0.00000 0.00017 2.18332 A45 2.03345 0.00003 0.00002 0.00031 0.00033 2.03377 A46 2.13318 -0.00001 -0.00026 -0.00011 -0.00037 2.13282 A47 1.93748 0.00003 -0.00102 0.00053 -0.00050 1.93698 A48 1.94685 0.00000 0.00036 -0.00029 0.00006 1.94691 A49 1.99315 -0.00007 0.00062 -0.00055 0.00008 1.99323 A50 2.19304 -0.00006 -0.00008 0.00019 0.00011 2.19315 A51 2.09694 0.00013 -0.00055 0.00036 -0.00018 2.09675 A52 1.93248 -0.00011 0.00049 -0.00044 0.00005 1.93253 A53 2.10031 0.00014 -0.00077 0.00083 0.00006 2.10037 A54 2.25038 -0.00003 0.00028 -0.00039 -0.00011 2.25027 A55 1.99651 0.00001 -0.00018 0.00005 -0.00013 1.99638 A56 2.07841 0.00000 -0.00010 0.00001 -0.00009 2.07832 A57 2.20825 -0.00001 0.00028 -0.00006 0.00022 2.20846 A58 2.11670 0.00000 0.00019 0.00004 0.00023 2.11692 A59 2.08736 -0.00002 -0.00006 -0.00007 -0.00013 2.08723 A60 2.07913 0.00002 -0.00013 0.00003 -0.00010 2.07903 A61 2.10667 -0.00002 0.00007 -0.00001 0.00006 2.10673 A62 2.10046 -0.00002 0.00000 -0.00020 -0.00020 2.10026 A63 2.07602 0.00004 -0.00007 0.00021 0.00014 2.07616 A64 2.08723 0.00005 -0.00001 0.00021 0.00020 2.08744 A65 2.10277 0.00000 0.00001 0.00013 0.00014 2.10291 A66 2.09318 -0.00005 -0.00000 -0.00034 -0.00034 2.09283 A67 2.09962 -0.00006 -0.00002 -0.00037 -0.00040 2.09923 A68 2.09096 0.00011 0.00007 0.00018 0.00024 2.09121 A69 2.09260 -0.00005 -0.00005 0.00020 0.00015 2.09275 A70 2.08767 0.00005 -0.00005 0.00033 0.00028 2.08796 A71 2.09278 -0.00006 0.00007 -0.00041 -0.00034 2.09244 A72 2.10274 0.00001 -0.00002 0.00008 0.00005 2.10279 A73 2.10602 -0.00003 0.00014 -0.00019 -0.00005 2.10597 A74 2.07776 -0.00002 -0.00001 -0.00020 -0.00022 2.07754 A75 2.09940 0.00005 -0.00013 0.00039 0.00027 2.09967 A76 3.14645 -0.00044 -0.00073 -0.00483 -0.00557 3.14088 A77 3.14151 0.00001 0.00009 0.00001 0.00010 3.14162 D1 0.00933 0.00002 0.00042 0.00003 0.00046 0.00979 D2 3.13930 0.00001 -0.00017 0.00052 0.00035 3.13965 D3 -0.01075 -0.00002 -0.00035 -0.00008 -0.00043 -0.01118 D4 3.12663 -0.00001 -0.00039 0.00010 -0.00030 3.12633 D5 -0.88437 -0.00003 -0.00233 -0.00025 -0.00258 -0.88695 D6 1.66586 -0.00007 -0.00302 -0.00129 -0.00431 1.66154 D7 2.88583 -0.00005 -0.00272 -0.00103 -0.00375 2.88208 D8 -0.00698 -0.00002 -0.00045 0.00058 0.00013 -0.00685 D9 3.13415 0.00000 -0.00045 0.00049 0.00004 3.13419 D10 0.00608 0.00002 0.00091 -0.00085 0.00006 0.00614 D11 -3.13017 0.00003 -0.00015 0.00124 0.00108 -3.12908 D12 -0.00078 0.00000 0.00076 -0.00048 0.00028 -0.00050 D13 3.13235 0.00001 0.00006 0.00005 0.00010 3.13245 D14 0.00491 0.00001 -0.00018 -0.00008 -0.00026 0.00465 D15 -3.13623 -0.00001 -0.00018 0.00001 -0.00017 -3.13640 D16 -0.00355 -0.00001 -0.00111 0.00088 -0.00022 -0.00377 D17 3.13297 -0.00002 -0.00009 -0.00110 -0.00120 3.13177 D18 -3.13556 -0.00002 -0.00032 0.00031 -0.00002 -3.13558 D19 0.00095 -0.00004 0.00069 -0.00168 -0.00099 -0.00004 D20 -0.84039 0.00001 0.00323 -0.00032 0.00291 -0.83747 D21 -2.99136 0.00001 0.00433 -0.00082 0.00351 -2.98785 D22 1.21564 -0.00004 0.00479 -0.00171 0.00309 1.21873 D23 2.29076 0.00003 0.00238 0.00032 0.00269 2.29345 D24 0.13979 0.00002 0.00347 -0.00018 0.00329 0.14308 D25 -1.93639 -0.00002 0.00394 -0.00107 0.00286 -1.93353 D26 -0.00512 -0.00002 -0.00037 0.00002 -0.00035 -0.00547 D27 -3.13578 -0.00001 0.00018 -0.00043 -0.00025 -3.13603 D28 -0.00354 0.00000 0.00009 -0.00009 0.00001 -0.00353 D29 -3.13777 0.00000 0.00056 -0.00041 0.00015 -3.13762 D30 1.19507 -0.00002 0.00338 -0.00182 0.00155 1.19663 D31 -1.31410 0.00004 0.00278 0.00043 0.00320 -1.31090 D32 -2.61617 -0.00002 0.00338 -0.00047 0.00292 -2.61325 D33 -2.98059 -0.00003 0.00223 -0.00134 0.00089 -2.97970 D34 0.79342 0.00003 0.00163 0.00091 0.00254 0.79596 D35 -0.50865 -0.00003 0.00224 0.00002 0.00226 -0.50640 D36 -0.87818 -0.00001 0.00184 -0.00043 0.00140 -0.87678 D37 2.89583 0.00005 0.00124 0.00182 0.00305 2.89888 D38 1.59376 -0.00000 0.00184 0.00092 0.00277 1.59652 D39 -0.04055 0.00005 -0.00147 0.00249 0.00102 -0.03953 D40 -2.56315 0.00002 -0.00192 0.00282 0.00089 -2.56226 D41 2.45922 -0.00002 -0.00105 0.00033 -0.00072 2.45849 D42 -0.06338 -0.00005 -0.00151 0.00066 -0.00085 -0.06423 D43 0.07393 -0.00002 -0.00207 0.00188 -0.00019 0.07375 D44 2.66428 -0.00000 -0.00082 0.00184 0.00103 2.66530 D45 -2.39103 -0.00001 -0.00266 0.00145 -0.00121 -2.39224 D46 0.19931 0.00001 -0.00141 0.00141 0.00000 0.19931 D47 -2.89389 0.00002 0.00126 0.00054 0.00180 -2.89209 D48 0.26170 0.00003 0.00110 0.00124 0.00235 0.26404 D49 -0.30144 0.00002 0.00132 0.00038 0.00170 -0.29974 D50 2.85415 0.00004 0.00116 0.00109 0.00225 2.85639 D51 2.26937 0.00005 0.00173 0.00074 0.00248 2.27185 D52 -0.85822 0.00006 0.00158 0.00144 0.00302 -0.85520 D53 0.10250 -0.00004 -0.00186 -0.00068 -0.00254 0.09995 D54 3.09171 -0.00002 -0.00006 -0.00138 -0.00144 3.09027 D55 -2.44913 -0.00003 -0.00226 -0.00008 -0.00234 -2.45147 D56 0.54008 -0.00001 -0.00046 -0.00078 -0.00123 0.53885 D57 1.27428 -0.00004 -0.00293 -0.00014 -0.00306 1.27122 D58 -2.01969 -0.00001 -0.00113 -0.00084 -0.00196 -2.02165 D59 -0.19392 0.00000 -0.00051 -0.00053 -0.00103 -0.19496 D60 -2.55009 -0.00002 0.00053 -0.00059 -0.00007 -2.55016 D61 2.32287 0.00005 0.00025 -0.00026 -0.00000 2.32287 D62 -0.03330 0.00002 0.00128 -0.00032 0.00096 -0.03233 D63 3.13757 -0.00001 0.00108 -0.00106 0.00002 3.13759 D64 -0.20394 0.00001 0.00033 -0.00055 -0.00023 -0.20417 D65 -0.01813 -0.00002 0.00124 -0.00177 -0.00053 -0.01866 D66 2.92355 0.00000 0.00048 -0.00126 -0.00078 2.92277 D67 -2.82586 0.00005 -0.00297 0.00169 -0.00128 -2.82714 D68 0.52640 -0.00001 -0.00291 0.00024 -0.00267 0.52373 D69 0.51148 0.00001 -0.00215 0.00112 -0.00105 0.51043 D70 -2.41945 -0.00004 -0.00209 -0.00033 -0.00244 -2.42188 D71 -0.27452 -0.00004 0.00299 -0.00159 0.00139 -0.27313 D72 2.64046 0.00001 0.00301 -0.00009 0.00291 2.64336 D73 2.72154 0.00003 0.00033 0.00070 0.00103 2.72257 D74 -0.26127 0.00002 -0.00154 0.00140 -0.00015 -0.26142 D75 -0.13912 0.00005 0.00322 0.00004 0.00327 -0.13585 D76 2.99021 0.00004 0.00261 0.00055 0.00316 2.99337 D77 1.17809 -0.00001 0.00369 -0.00046 0.00323 1.18131 D78 -1.97577 -0.00002 0.00307 0.00004 0.00312 -1.97266 D79 -2.75260 0.00003 0.00212 -0.00008 0.00204 -2.75056 D80 0.37673 0.00001 0.00150 0.00043 0.00193 0.37866 D81 0.01050 0.00001 0.00023 0.00011 0.00034 0.01084 D82 -3.13909 0.00002 -0.00029 0.00046 0.00018 -3.13891 D83 -3.12641 0.00000 0.00028 -0.00009 0.00019 -3.12622 D84 0.00718 0.00000 -0.00023 0.00026 0.00003 0.00721 D85 -3.01403 -0.00000 -0.00009 0.00009 0.00000 -3.01403 D86 0.12818 0.00000 -0.00018 0.00029 0.00011 0.12829 D87 0.13590 -0.00000 0.00044 -0.00028 0.00017 0.13607 D88 -3.00507 0.00000 0.00035 -0.00007 0.00028 -3.00479 D89 -3.13365 0.00000 -0.00003 0.00007 0.00004 -3.13361 D90 0.01731 0.00000 0.00008 0.00002 0.00010 0.01741 D91 0.00732 -0.00000 0.00006 -0.00013 -0.00007 0.00725 D92 -3.12490 -0.00000 0.00017 -0.00019 -0.00001 -3.12491 D93 3.13520 -0.00000 0.00002 -0.00009 -0.00007 3.13513 D94 -0.00498 -0.00000 0.00007 -0.00014 -0.00008 -0.00506 D95 -0.00578 0.00000 -0.00007 0.00011 0.00004 -0.00574 D96 3.13722 0.00000 -0.00002 0.00005 0.00003 3.13725 D97 -0.00384 0.00000 -0.00005 0.00010 0.00005 -0.00379 D98 -3.14082 -0.00000 0.00005 0.00001 0.00006 -3.14076 D99 3.12851 0.00000 -0.00016 0.00015 -0.00001 3.12851 D100 -0.00847 0.00000 -0.00007 0.00006 -0.00000 -0.00847 D101 -0.00126 -0.00000 0.00005 -0.00005 0.00000 -0.00126 D102 -3.14024 -0.00000 -0.00000 -0.00006 -0.00006 -3.14030 D103 3.13575 0.00000 -0.00004 0.00004 -0.00000 3.13574 D104 -0.00323 0.00000 -0.00010 0.00003 -0.00006 -0.00330 D105 0.00277 0.00000 -0.00007 0.00004 -0.00003 0.00274 D106 -3.14005 -0.00000 0.00002 -0.00006 -0.00004 -3.14009 D107 -3.14144 0.00000 -0.00001 0.00004 0.00003 -3.14141 D108 -0.00108 -0.00000 0.00008 -0.00005 0.00002 -0.00105 D109 0.00080 -0.00000 0.00007 -0.00007 0.00001 0.00081 D110 3.14096 -0.00000 0.00003 -0.00001 0.00002 3.14098 D111 -3.13956 0.00000 -0.00001 0.00003 0.00002 -3.13954 D112 0.00060 0.00000 -0.00006 0.00008 0.00003 0.00063 Item Value Threshold Converged? Maximum Force 0.000448 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.026263 0.000006 NO RMS Displacement 0.004749 0.000004 NO Predicted change in Energy=-5.307252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.596181 5.322219 7.272268 2 9 0 -1.125844 7.953069 3.838870 3 9 0 3.874397 9.615908 3.835380 4 8 0 3.104328 5.631220 4.898919 5 1 0 3.266279 5.385604 3.966502 6 7 0 5.294372 7.421680 0.960446 7 7 0 4.389342 6.022886 2.475163 8 7 0 4.965484 7.076007 3.093127 9 7 0 2.042662 7.546306 8.474482 10 7 0 -0.350762 9.390629 15.467321 11 6 0 4.609601 6.276842 1.197570 12 6 0 5.496173 7.898870 2.176458 13 6 0 4.930950 7.181865 4.543571 14 6 0 3.526067 6.935058 5.056931 15 6 0 2.411375 8.011700 4.912625 16 6 0 1.051564 7.522764 4.574252 17 6 0 0.105900 8.382585 4.152326 18 6 0 0.340596 9.813803 4.273327 19 6 0 1.629595 10.187545 4.210701 20 6 0 2.655671 9.351814 4.350393 21 6 0 3.053587 7.588291 6.288144 22 6 0 2.270081 6.928432 7.352982 23 6 0 0.967406 5.539798 8.852257 24 6 0 1.304814 6.771780 9.342225 25 6 0 0.948659 7.318349 10.665281 26 6 0 0.333081 6.521961 11.639934 27 6 0 -0.004851 7.050480 12.875684 28 6 0 0.276366 8.393333 13.153740 29 6 0 0.896043 9.197931 12.191834 30 6 0 1.228272 8.658886 10.957665 31 6 0 -0.070919 8.946267 14.435384 32 1 0 4.263397 5.613486 0.418367 33 1 0 6.003428 8.815961 2.438800 34 1 0 0.821819 6.470024 4.682456 35 1 0 -0.480731 10.449486 4.598266 36 1 0 3.678066 8.381943 6.686192 37 1 0 0.388946 4.757803 9.321767 38 1 0 0.121551 5.477127 11.440092 39 1 0 -0.480335 6.430870 13.627469 40 1 0 1.112188 10.236776 12.414398 41 1 0 1.708025 9.272406 10.204390 42 1 0 5.304957 8.164785 4.819684 43 1 0 5.577219 6.411448 4.973355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110676 0.000000 3 F 5.953002 5.269484 0.000000 4 O 2.828917 4.940551 4.195458 0.000000 5 H 3.704231 5.089097 4.275801 0.977730 0.000000 6 N 7.610745 7.055981 3.885385 4.849083 4.158742 7 N 5.595077 6.000215 3.876231 2.771146 1.972686 8 N 5.647406 6.199166 2.862256 2.968534 2.550989 9 N 2.567339 5.629724 5.399979 4.192773 5.146625 10 N 9.354221 11.742581 12.377592 11.737203 12.704017 11 C 6.847916 6.533110 4.318325 4.047549 3.204029 12 C 6.914936 6.827713 2.886243 4.274921 3.806993 13 C 4.693054 6.146228 2.746344 2.422256 2.516087 14 C 3.351630 4.915312 2.966560 1.379430 1.912415 15 C 3.669573 3.697067 2.423711 2.479326 2.919313 16 C 3.523960 2.338174 3.591040 2.810193 3.137160 17 C 4.617447 1.341615 3.977827 4.137389 4.359406 18 C 5.544769 2.408637 3.566329 5.052087 5.316268 19 C 5.748539 3.567014 2.346650 4.838242 5.079075 20 C 5.088959 4.064235 1.349176 3.787479 4.031257 21 C 2.868382 4.857947 3.286489 2.400553 3.207350 22 C 1.743724 4.993112 4.708491 2.898475 3.852398 23 C 1.714370 5.944713 7.087617 4.494850 5.401777 24 C 2.543785 6.131105 6.709483 4.927687 5.887888 25 C 3.989531 7.162842 7.777291 6.383122 7.347142 26 C 4.702266 8.064311 9.111777 7.342650 8.293160 27 C 6.078525 9.150699 10.166469 8.678138 9.635644 28 C 6.765011 9.430102 10.063416 9.152525 10.118861 29 C 6.301862 8.683876 8.881194 8.413356 9.370589 30 C 4.985063 7.531088 7.657990 7.028141 7.983997 31 C 8.198975 10.695112 11.330226 10.583757 11.550442 32 H 7.360355 6.798339 5.276996 4.628077 3.692619 33 H 7.415691 7.316509 2.668919 4.959793 4.646850 34 H 2.936702 2.589295 4.464567 2.441372 2.768382 35 H 6.144324 2.687927 4.499332 6.013214 6.331043 36 H 3.746951 5.600779 3.112611 3.330166 4.067472 37 H 2.444674 6.524298 8.114801 5.262865 6.111632 38 H 4.423719 8.091035 9.436366 7.190804 8.108776 39 H 6.777139 9.927257 11.180034 9.469785 10.414604 40 H 7.129420 9.152256 9.034092 9.036714 9.977020 41 H 4.920754 7.091636 6.736130 6.584521 7.513097 42 H 5.277345 6.508612 2.262988 3.356785 3.550771 43 H 4.724413 6.970991 3.803046 2.594126 2.721499 6 7 8 9 10 6 N 0.000000 7 N 2.251682 0.000000 8 N 2.185403 1.350143 0.000000 9 N 8.188399 6.619633 6.141909 0.000000 10 N 15.690562 14.233989 13.665307 7.617730 0.000000 11 C 1.354914 1.321080 2.087691 7.820113 15.424872 12 C 1.321787 2.198549 1.341274 7.191394 14.596542 13 C 3.609483 2.432053 1.454711 4.891532 12.333023 14 C 4.488306 2.871032 2.438917 3.775416 11.376988 15 C 4.927424 3.716040 3.272548 3.611007 10.996930 16 C 5.574157 4.218598 4.208574 4.024254 11.140664 17 C 6.166983 5.170003 5.142433 4.809517 11.368985 18 C 6.421630 5.830676 5.502544 5.068360 11.223304 19 C 5.625367 5.288920 4.696679 5.032554 11.457242 20 C 4.709554 4.195696 3.477823 4.543539 11.516346 21 C 5.782149 4.332847 3.758447 2.409109 9.954662 22 C 7.089016 5.394849 5.043148 1.300481 8.875457 23 C 9.194824 7.253299 7.177196 2.307588 7.766952 24 C 9.305544 7.565163 7.248743 1.377421 6.864117 25 C 10.633895 8.977447 8.575029 2.459351 5.389103 26 C 11.809968 10.034707 9.737250 3.740593 4.831748 27 C 13.045783 11.337359 10.972844 4.879419 3.508922 28 C 13.221229 11.686214 11.177616 5.072742 2.596256 29 C 12.191982 10.802672 10.190651 4.226264 3.510053 30 C 10.863160 9.428345 8.850040 2.840293 4.833818 31 C 14.583713 13.095304 12.550300 6.477613 1.157870 32 H 2.150889 2.100924 3.128296 8.577205 16.187288 33 H 2.152280 3.226123 2.129064 7.330017 14.506838 34 H 5.895993 4.218921 4.479190 4.126537 11.234687 35 H 7.466804 6.915198 6.580811 5.460863 10.921284 36 H 6.026501 4.878917 4.033984 2.563361 9.713760 37 H 10.053414 8.029918 8.069370 3.350883 7.731628 38 H 11.847462 9.943935 9.782226 4.094755 5.635348 39 H 13.956447 12.175965 11.876258 5.844911 3.487408 40 H 12.514329 11.282065 10.569978 4.860797 3.489489 41 H 10.086504 8.802828 8.124362 2.466573 5.652524 42 H 3.930144 3.304975 2.069221 4.937878 12.118665 43 H 4.147772 2.793384 2.085933 5.102831 12.415305 11 12 13 14 15 11 C 0.000000 12 C 2.091700 0.000000 13 C 3.481100 2.537084 0.000000 14 C 4.062260 3.620411 1.515965 0.000000 15 C 4.652264 4.124963 2.678262 1.556445 0.000000 16 C 5.061020 5.064131 3.894456 2.588733 1.484129 17 C 5.783430 5.761344 4.987576 3.822459 2.455774 18 C 6.339935 5.885898 5.298252 4.364451 2.818581 19 C 5.766540 4.932200 4.477037 3.858935 2.416232 20 C 4.818048 3.860763 3.150062 2.664112 1.473665 21 C 5.482246 4.792562 2.594843 1.471679 1.575997 22 C 6.617176 6.176230 3.877789 2.617135 2.673720 23 C 8.508998 8.404834 6.080365 4.785185 4.869912 24 C 8.803521 8.377710 6.028608 4.829531 4.731092 25 C 10.204155 9.647642 7.304287 6.184136 5.976063 26 C 11.286792 10.867878 8.481406 7.328147 7.196896 27 C 12.580542 12.060451 9.685221 8.579837 8.376897 28 C 12.892108 12.165180 9.862445 8.845645 8.521730 29 C 11.966499 11.097590 8.879241 7.933754 7.529293 30 C 10.600329 9.792967 7.551955 6.562782 6.193634 31 C 14.292404 13.504474 11.224072 10.243957 9.885249 32 H 1.080303 3.135858 4.463490 4.879189 5.420311 33 H 3.151274 1.080364 2.872375 4.065677 4.435030 34 H 5.150635 5.492833 4.172645 2.769376 2.226304 35 H 7.408588 6.934997 6.321917 5.349394 3.795511 36 H 5.951821 4.886366 2.756942 2.184278 2.210685 37 H 9.280301 9.327675 7.024033 5.724578 5.841113 38 H 11.211218 10.980270 8.578955 7.379773 7.367170 39 H 13.432556 12.999974 10.600151 9.474153 9.317162 40 H 12.398798 11.379830 9.266355 8.417867 7.931926 41 H 9.925489 8.982447 6.841233 5.938417 5.485149 42 H 4.143375 2.663440 1.087314 2.175538 2.899119 43 H 3.900123 3.168853 1.093582 2.118579 3.547826 16 17 18 19 20 16 C 0.000000 17 C 1.345956 0.000000 18 C 2.417621 1.455372 0.000000 19 C 2.750881 2.362824 1.343549 0.000000 20 C 2.443092 2.734953 2.361979 1.330711 0.000000 21 C 2.636250 3.725786 4.046320 3.619343 2.650137 22 C 3.091820 4.128249 4.640318 4.572305 3.877757 23 C 4.715990 5.559944 6.294966 6.601824 6.135835 24 C 4.833391 5.564812 5.989769 6.172962 5.779253 25 C 6.095326 6.652926 6.888694 7.096306 6.850304 26 C 7.172285 7.718666 8.068654 8.385163 8.157199 27 C 8.381697 8.825177 9.041893 9.359195 9.222532 28 C 8.658316 9.003035 8.993530 9.221083 9.169443 29 C 7.801148 8.119286 7.961819 8.075637 8.037920 30 C 6.486136 6.902804 6.841212 6.929602 6.795120 31 C 10.026378 10.300014 10.207319 10.439189 10.454942 32 H 5.588613 6.236597 6.920386 6.499286 5.658684 33 H 5.545582 6.156690 6.035631 4.914397 3.892147 34 H 1.082937 2.109850 3.402913 3.833408 3.431908 35 H 3.303667 2.194329 1.088236 2.161550 3.332168 36 H 3.478073 4.379595 4.360143 3.685714 2.727984 37 H 5.533802 6.319991 7.145084 7.559385 7.138455 38 H 7.224217 7.845602 8.379574 8.759357 8.467514 39 H 9.246603 9.691811 9.980888 10.355671 10.219128 40 H 8.296832 8.527161 8.188485 8.220145 8.257946 41 H 5.932169 6.323453 6.110685 6.063657 5.930734 42 H 4.308570 5.246237 5.259529 4.239186 2.940746 43 H 4.677164 5.873228 6.283970 5.515821 4.191572 21 22 23 24 25 21 C 0.000000 22 C 1.477558 0.000000 23 C 3.888849 2.423446 0.000000 24 C 3.612797 2.216611 1.368098 0.000000 25 C 4.864454 3.587410 2.539813 1.475148 0.000000 26 C 6.097529 4.721773 3.022938 2.507218 1.401113 27 C 7.282786 5.974149 4.406293 3.778655 2.422152 28 C 7.449661 6.306317 5.207970 4.267879 2.792848 29 C 6.488411 5.518432 4.953767 3.764781 2.421975 30 C 5.126634 4.132019 3.772201 2.485292 1.400254 31 C 8.830864 7.727378 6.622195 5.706252 4.231234 32 H 6.310133 7.334254 9.055357 9.472597 10.903820 33 H 5.002619 6.453669 8.787901 8.597263 9.770800 34 H 2.968088 3.072346 4.274781 4.694442 6.044000 35 H 4.851137 5.249120 6.655718 6.262495 6.975374 36 H 1.085495 2.130664 4.485232 3.908895 4.941057 37 H 4.931008 3.482300 1.080080 2.212541 2.945285 38 H 6.292569 4.840138 2.723287 2.734463 2.162068 39 H 8.227631 6.868882 5.068788 4.654706 3.406494 40 H 6.950862 6.156606 5.896729 4.634820 3.406372 41 H 4.470319 3.733717 4.038457 2.675637 2.146484 42 H 2.749071 4.142058 6.478160 6.196369 7.339264 43 H 3.079343 4.106953 6.087366 6.121300 7.392162 26 27 28 29 30 26 C 0.000000 27 C 1.385861 0.000000 28 C 2.407667 1.399875 0.000000 29 C 2.789684 2.427098 1.398800 0.000000 30 C 2.415224 2.790405 2.408192 1.387126 0.000000 31 C 3.722234 2.455817 1.438386 2.455987 3.723576 32 H 11.924608 13.246420 13.631349 12.759382 11.382585 33 H 11.048807 12.171479 12.156801 11.016032 9.767183 34 H 6.974816 8.255259 8.703981 7.989852 6.658421 35 H 8.103878 8.960768 8.831597 7.818195 6.824141 36 H 6.260033 7.324376 7.307590 6.222345 4.931903 37 H 2.913635 4.247561 5.283348 5.311230 4.312664 38 H 1.084601 2.133622 3.385973 3.874189 3.403110 39 H 2.149474 1.084058 2.155986 3.407652 3.874434 40 H 3.873843 3.407792 2.154880 1.084183 2.150647 41 H 3.393553 3.873850 3.394272 2.148207 1.083510 42 H 8.598502 9.712615 9.736296 8.651850 7.385006 43 H 8.482716 9.696117 9.947141 9.043469 7.731512 31 32 33 34 35 31 C 0.000000 32 H 15.045614 0.000000 33 H 13.447406 4.167217 0.000000 34 H 10.101899 5.546222 6.114449 0.000000 35 H 9.959745 7.960227 7.026808 4.188060 0.000000 36 H 8.626896 6.876961 4.861689 3.978510 5.092128 37 H 6.625993 9.747518 9.765567 4.964100 7.447353 38 H 4.587347 11.775055 11.259110 6.865993 8.479251 39 H 2.673494 14.058858 13.149683 9.039380 9.883106 40 H 2.673863 13.236680 11.200692 8.605560 7.979634 41 H 4.601339 10.755643 8.886125 6.255434 6.132275 42 H 11.044114 5.192837 2.565249 4.794745 6.224394 43 H 11.307377 4.807368 3.519561 4.764650 7.290076 36 37 38 39 40 36 H 0.000000 37 H 5.558683 0.000000 38 H 6.609563 2.253048 0.000000 39 H 8.323479 4.700411 2.460997 0.000000 40 H 6.544958 6.332976 4.958316 4.300301 0.000000 41 H 4.129370 4.785460 4.295114 4.957894 2.483781 42 H 2.485515 7.486218 8.827288 10.679567 8.919201 43 H 3.228536 6.968602 8.512107 10.563523 9.483605 41 42 43 41 H 0.000000 42 H 6.569612 0.000000 43 H 7.107705 1.780993 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3263792 0.0637186 0.0618018 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3909642631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.005973 -0.002750 0.001687 Rot= 1.000000 0.000043 0.000035 -0.000156 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2625 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3331 326. Error on total polarization charges = 0.00855 SCF Done: E(RM062X) = -1754.22022721 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031535 0.000078693 0.000004988 2 9 0.000278657 0.000148001 0.000024668 3 9 0.000259958 0.000080690 0.000001290 4 8 -0.000047251 -0.000165924 0.000245622 5 1 -0.000005532 0.000049935 -0.000163514 6 7 -0.000011964 -0.000059867 0.000412275 7 7 0.000020659 -0.000120358 -0.000213180 8 7 0.000021896 0.000274774 0.000274817 9 7 0.000077347 -0.000023240 -0.000215863 10 7 0.000009154 0.000015722 -0.000005334 11 6 -0.000119078 -0.000128374 -0.000193921 12 6 0.000137995 0.000119665 -0.000354993 13 6 0.000236012 -0.000070851 -0.000104111 14 6 -0.000180976 0.000245347 0.000110146 15 6 -0.000004379 -0.000099434 0.000025055 16 6 0.000277598 0.000018296 0.000063417 17 6 -0.000550945 -0.000126255 -0.000136805 18 6 0.000121517 -0.000029895 0.000111901 19 6 0.000080883 -0.000074151 -0.000139116 20 6 -0.000381192 0.000060231 0.000103103 21 6 0.000026650 -0.000075045 -0.000173526 22 6 0.000028990 0.000241701 0.000032158 23 6 -0.000047609 -0.000140854 0.000030500 24 6 -0.000111807 -0.000111038 0.000078058 25 6 -0.000034162 -0.000183509 -0.000029615 26 6 -0.000060622 -0.000013132 0.000164320 27 6 0.000019025 -0.000182920 -0.000161542 28 6 -0.000019374 0.000169260 0.000154383 29 6 0.000078440 -0.000085384 -0.000237413 30 6 0.000028207 0.000357441 0.000175070 31 6 0.000012498 -0.000105664 -0.000110052 32 1 -0.000006278 -0.000011945 0.000017318 33 1 -0.000018076 -0.000010858 0.000011374 34 1 -0.000012857 0.000009579 0.000069356 35 1 -0.000061058 -0.000009572 0.000010232 36 1 0.000022703 -0.000054532 0.000000919 37 1 -0.000014029 0.000026151 0.000069791 38 1 -0.000004861 -0.000004901 -0.000004771 39 1 -0.000008430 -0.000019076 0.000007976 40 1 0.000005301 0.000032441 0.000006773 41 1 -0.000017033 -0.000023291 0.000030298 42 1 0.000033595 -0.000022696 0.000008140 43 1 -0.000091109 0.000024836 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550945 RMS 0.000136663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309319 RMS 0.000074594 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.70D-06 DEPred=-5.31D-06 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.5962D-02 Trust test= 6.98D-01 RLast= 1.87D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00271 0.01027 0.01059 0.01103 0.01155 Eigenvalues --- 0.01439 0.01562 0.01574 0.01643 0.01666 Eigenvalues --- 0.01773 0.01787 0.01847 0.01920 0.02052 Eigenvalues --- 0.02091 0.02100 0.02125 0.02147 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02212 0.02213 Eigenvalues --- 0.02321 0.02337 0.02381 0.02464 0.02507 Eigenvalues --- 0.02547 0.02574 0.02587 0.02773 0.02901 Eigenvalues --- 0.03436 0.04639 0.05343 0.05764 0.06491 Eigenvalues --- 0.07058 0.09185 0.09243 0.11223 0.12749 Eigenvalues --- 0.13617 0.15611 0.15744 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16050 Eigenvalues --- 0.16311 0.17831 0.18018 0.20418 0.20985 Eigenvalues --- 0.21955 0.22409 0.22919 0.23218 0.23249 Eigenvalues --- 0.23777 0.24049 0.24258 0.24494 0.24686 Eigenvalues --- 0.24881 0.24964 0.25000 0.25742 0.26485 Eigenvalues --- 0.29419 0.29775 0.30396 0.31104 0.32104 Eigenvalues --- 0.33185 0.33394 0.33890 0.34518 0.34893 Eigenvalues --- 0.35007 0.35056 0.35148 0.35208 0.35303 Eigenvalues --- 0.35360 0.35412 0.35441 0.35597 0.35630 Eigenvalues --- 0.35917 0.35941 0.36060 0.40025 0.41546 Eigenvalues --- 0.41902 0.42475 0.43880 0.45678 0.46223 Eigenvalues --- 0.46759 0.47118 0.47925 0.48722 0.49019 Eigenvalues --- 0.49562 0.50915 0.51814 0.52595 0.54372 Eigenvalues --- 0.54818 0.56562 0.57474 0.58571 0.61280 Eigenvalues --- 0.62238 0.64526 1.29558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.18092331D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23774 0.01278 -0.12411 -0.11959 -0.03841 RFO-DIIS coefs: -0.03608 0.06766 Iteration 1 RMS(Cart)= 0.00243742 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29516 0.00003 -0.00019 0.00012 -0.00007 3.29510 R2 3.23969 0.00002 0.00017 -0.00005 0.00012 3.23981 R3 2.53529 -0.00031 -0.00026 -0.00022 -0.00048 2.53481 R4 2.54957 0.00025 0.00028 0.00020 0.00048 2.55005 R5 1.84764 0.00014 0.00095 -0.00031 0.00065 1.84829 R6 2.60674 0.00012 -0.00027 0.00029 0.00002 2.60676 R7 2.56042 0.00000 -0.00045 0.00023 -0.00022 2.56019 R8 2.49781 -0.00015 -0.00052 0.00017 -0.00035 2.49746 R9 2.55140 0.00030 -0.00010 0.00054 0.00044 2.55184 R10 2.49648 -0.00007 0.00016 -0.00018 -0.00002 2.49646 R11 2.53464 0.00014 0.00031 -0.00002 0.00028 2.53492 R12 2.74901 0.00004 -0.00030 0.00025 -0.00005 2.74896 R13 2.45755 -0.00012 -0.00017 -0.00004 -0.00021 2.45734 R14 2.60295 0.00024 -0.00046 0.00065 0.00018 2.60313 R15 2.18806 -0.00000 -0.00013 0.00007 -0.00006 2.18800 R16 2.04148 -0.00000 0.00009 -0.00004 0.00005 2.04153 R17 2.04159 -0.00002 0.00014 -0.00010 0.00004 2.04163 R18 2.86476 0.00023 -0.00016 0.00062 0.00046 2.86522 R19 2.05473 -0.00001 0.00013 -0.00010 0.00003 2.05476 R20 2.06657 -0.00007 0.00035 -0.00035 0.00000 2.06657 R21 2.94125 0.00001 0.00043 -0.00035 0.00008 2.94133 R22 2.78107 -0.00010 -0.00000 -0.00035 -0.00036 2.78071 R23 2.80460 -0.00009 -0.00016 -0.00017 -0.00034 2.80426 R24 2.78482 0.00002 -0.00019 0.00001 -0.00018 2.78464 R25 2.97820 -0.00013 0.00068 -0.00037 0.00030 2.97851 R26 2.54349 0.00015 0.00004 0.00020 0.00024 2.54373 R27 2.04645 0.00000 0.00005 -0.00002 0.00002 2.04648 R28 2.75025 -0.00001 -0.00043 0.00008 -0.00035 2.74991 R29 2.53894 0.00003 0.00014 0.00005 0.00019 2.53913 R30 2.05647 0.00004 0.00014 0.00003 0.00017 2.05663 R31 2.51468 -0.00009 0.00017 -0.00010 0.00007 2.51475 R32 2.79218 -0.00002 -0.00007 0.00001 -0.00006 2.79211 R33 2.05129 -0.00003 0.00019 -0.00016 0.00003 2.05131 R34 2.58533 -0.00002 -0.00001 -0.00002 -0.00003 2.58530 R35 2.04106 0.00002 0.00008 0.00000 0.00009 2.04114 R36 2.78763 -0.00002 -0.00009 0.00001 -0.00008 2.78755 R37 2.64772 0.00005 -0.00027 0.00023 -0.00003 2.64769 R38 2.64610 0.00024 -0.00037 0.00061 0.00024 2.64634 R39 2.61890 -0.00017 0.00012 -0.00036 -0.00024 2.61866 R40 2.04960 0.00000 0.00020 -0.00010 0.00010 2.04970 R41 2.64538 0.00014 -0.00022 0.00037 0.00015 2.64553 R42 2.04857 0.00002 0.00011 -0.00002 0.00009 2.04866 R43 2.64335 0.00008 -0.00013 0.00020 0.00006 2.64341 R44 2.71816 -0.00014 0.00035 -0.00047 -0.00011 2.71804 R45 2.62129 -0.00022 0.00021 -0.00048 -0.00026 2.62103 R46 2.04881 0.00004 0.00010 0.00002 0.00012 2.04893 R47 2.04754 -0.00004 0.00017 -0.00019 -0.00001 2.04752 A1 1.55297 0.00013 -0.00050 0.00070 0.00020 1.55318 A2 1.87134 -0.00013 -0.00043 -0.00031 -0.00074 1.87060 A3 1.79384 0.00027 -0.00032 0.00108 0.00076 1.79460 A4 1.79420 0.00010 -0.00032 0.00074 0.00042 1.79461 A5 1.91193 -0.00011 -0.00022 -0.00012 -0.00033 1.91160 A6 2.09785 -0.00009 0.00011 -0.00017 -0.00006 2.09779 A7 2.27336 0.00020 0.00010 0.00030 0.00041 2.27377 A8 1.94958 0.00002 0.00004 0.00008 0.00012 1.94970 A9 1.99977 -0.00017 0.00049 -0.00110 -0.00061 1.99917 A10 2.15865 0.00011 -0.00045 0.00079 0.00034 2.15898 A11 2.12477 0.00006 -0.00004 0.00032 0.00027 2.12504 A12 1.92501 -0.00009 0.00036 -0.00060 -0.00024 1.92477 A13 2.21622 0.00006 -0.00057 0.00062 0.00005 2.21627 A14 2.14194 0.00003 0.00020 -0.00001 0.00019 2.14213 A15 1.92601 0.00004 -0.00011 0.00014 0.00003 1.92605 A16 1.88684 0.00001 -0.00025 0.00024 -0.00000 1.88684 A17 1.90346 -0.00001 -0.00002 0.00012 0.00009 1.90355 A18 1.96054 0.00003 -0.00034 0.00047 0.00013 1.96067 A19 1.87537 -0.00008 0.00037 -0.00075 -0.00037 1.87499 A20 1.91110 0.00001 0.00036 -0.00024 0.00012 1.91122 A21 1.98060 -0.00006 -0.00052 0.00021 -0.00032 1.98028 A22 2.00892 -0.00006 0.00064 -0.00056 0.00008 2.00900 A23 2.00118 -0.00007 0.00032 -0.00063 -0.00031 2.00088 A24 2.11728 0.00013 -0.00055 0.00054 -0.00001 2.11727 A25 2.10431 0.00012 0.00034 0.00028 0.00062 2.10494 A26 2.03693 -0.00009 -0.00032 -0.00026 -0.00057 2.03636 A27 2.14801 0.00009 -0.00013 0.00022 0.00009 2.14810 A28 1.94388 0.00001 0.00046 0.00002 0.00048 1.94437 A29 2.07584 -0.00007 0.00008 -0.00017 -0.00009 2.07575 A30 2.10569 0.00005 -0.00028 0.00017 -0.00011 2.10558 A31 2.09990 0.00006 -0.00040 0.00044 0.00003 2.09993 A32 2.08502 -0.00004 0.00044 -0.00038 0.00006 2.08508 A33 2.09818 -0.00002 -0.00005 -0.00006 -0.00010 2.09807 A34 2.11038 0.00014 -0.00016 0.00051 0.00035 2.11073 A35 2.07409 -0.00000 -0.00017 0.00008 -0.00009 2.07400 A36 2.08157 -0.00013 0.00021 -0.00045 -0.00024 2.08133 A37 2.00909 0.00006 0.00114 -0.00022 0.00092 2.01001 A38 2.06867 -0.00007 -0.00052 -0.00003 -0.00055 2.06813 A39 2.18403 0.00002 -0.00065 0.00047 -0.00017 2.18386 A40 2.16539 0.00001 -0.00127 0.00042 -0.00085 2.16454 A41 2.06393 -0.00001 -0.00031 -0.00005 -0.00036 2.06357 A42 2.13354 0.00002 -0.00038 0.00025 -0.00013 2.13342 A43 2.07527 -0.00001 0.00078 -0.00010 0.00068 2.07594 A44 2.18332 -0.00011 0.00023 -0.00055 -0.00032 2.18300 A45 2.03377 0.00006 0.00046 -0.00029 0.00018 2.03395 A46 2.13282 -0.00011 0.00009 -0.00043 -0.00033 2.13248 A47 1.93698 0.00007 -0.00061 0.00070 0.00009 1.93706 A48 1.94691 0.00005 -0.00024 0.00047 0.00023 1.94715 A49 1.99323 -0.00008 0.00038 -0.00053 -0.00015 1.99308 A50 2.19315 -0.00013 0.00012 -0.00042 -0.00030 2.19285 A51 2.09675 0.00021 -0.00050 0.00094 0.00044 2.09719 A52 1.93253 -0.00012 0.00039 -0.00063 -0.00024 1.93229 A53 2.10037 0.00014 -0.00012 0.00062 0.00050 2.10087 A54 2.25027 -0.00002 -0.00027 0.00001 -0.00026 2.25001 A55 1.99638 0.00004 -0.00031 0.00038 0.00006 1.99644 A56 2.07832 0.00003 -0.00019 0.00017 -0.00002 2.07830 A57 2.20846 -0.00007 0.00050 -0.00055 -0.00004 2.20842 A58 2.11692 -0.00005 0.00045 -0.00045 0.00000 2.11692 A59 2.08723 0.00001 -0.00020 0.00014 -0.00006 2.08717 A60 2.07903 0.00004 -0.00025 0.00031 0.00005 2.07909 A61 2.10673 -0.00003 0.00017 -0.00020 -0.00003 2.10671 A62 2.10026 0.00001 -0.00033 0.00023 -0.00010 2.10016 A63 2.07616 0.00002 0.00015 -0.00003 0.00012 2.07628 A64 2.08744 -0.00001 0.00031 -0.00021 0.00010 2.08754 A65 2.10291 -0.00000 0.00026 -0.00018 0.00008 2.10298 A66 2.09283 0.00001 -0.00057 0.00039 -0.00018 2.09266 A67 2.09923 0.00004 -0.00067 0.00050 -0.00017 2.09906 A68 2.09121 -0.00004 0.00028 -0.00025 0.00003 2.09124 A69 2.09275 0.00000 0.00039 -0.00025 0.00014 2.09289 A70 2.08796 -0.00000 0.00047 -0.00029 0.00018 2.08814 A71 2.09244 0.00000 -0.00057 0.00035 -0.00022 2.09222 A72 2.10279 0.00000 0.00009 -0.00006 0.00004 2.10283 A73 2.10597 -0.00004 -0.00003 -0.00011 -0.00014 2.10583 A74 2.07754 0.00002 -0.00043 0.00034 -0.00009 2.07745 A75 2.09967 0.00002 0.00046 -0.00023 0.00023 2.09991 A76 3.14088 0.00005 0.00016 0.00008 0.00024 3.14112 A77 3.14162 0.00000 -0.00002 0.00014 0.00012 3.14174 D1 0.00979 -0.00001 0.00009 -0.00004 0.00005 0.00984 D2 3.13965 -0.00002 0.00023 -0.00067 -0.00043 3.13921 D3 -0.01118 0.00001 -0.00010 0.00015 0.00005 -0.01112 D4 3.12633 0.00000 -0.00029 0.00026 -0.00003 3.12630 D5 -0.88695 -0.00004 -0.00172 -0.00072 -0.00244 -0.88938 D6 1.66154 0.00001 -0.00256 -0.00024 -0.00280 1.65874 D7 2.88208 -0.00007 -0.00205 -0.00063 -0.00267 2.87940 D8 -0.00685 -0.00002 0.00012 -0.00072 -0.00060 -0.00745 D9 3.13419 0.00000 -0.00004 0.00019 0.00014 3.13433 D10 0.00614 0.00001 0.00009 0.00022 0.00031 0.00644 D11 -3.12908 0.00000 0.00149 -0.00086 0.00063 -3.12845 D12 -0.00050 -0.00002 0.00031 -0.00071 -0.00040 -0.00090 D13 3.13245 0.00001 -0.00001 0.00068 0.00067 3.13313 D14 0.00465 0.00003 -0.00027 0.00089 0.00063 0.00528 D15 -3.13640 -0.00000 -0.00011 0.00001 -0.00010 -3.13650 D16 -0.00377 0.00001 -0.00026 0.00032 0.00006 -0.00371 D17 3.13177 0.00001 -0.00160 0.00135 -0.00025 3.13152 D18 -3.13558 -0.00003 0.00010 -0.00125 -0.00116 -3.13674 D19 -0.00004 -0.00002 -0.00124 -0.00023 -0.00146 -0.00150 D20 -0.83747 0.00003 0.00181 -0.00117 0.00064 -0.83684 D21 -2.98785 -0.00004 0.00246 -0.00201 0.00045 -2.98739 D22 1.21873 -0.00005 0.00218 -0.00192 0.00026 1.21899 D23 2.29345 0.00007 0.00142 0.00054 0.00196 2.29541 D24 0.14308 -0.00000 0.00207 -0.00029 0.00178 0.14486 D25 -1.93353 -0.00001 0.00179 -0.00021 0.00158 -1.93195 D26 -0.00547 0.00001 -0.00006 -0.00008 -0.00014 -0.00560 D27 -3.13603 0.00001 -0.00020 0.00052 0.00032 -3.13571 D28 -0.00353 0.00000 -0.00002 0.00020 0.00018 -0.00335 D29 -3.13762 -0.00000 0.00015 -0.00015 0.00000 -3.13762 D30 1.19663 -0.00003 0.00095 -0.00013 0.00082 1.19745 D31 -1.31090 -0.00002 0.00141 -0.00022 0.00119 -1.30971 D32 -2.61325 -0.00008 0.00126 -0.00058 0.00068 -2.61258 D33 -2.97970 0.00002 0.00033 0.00060 0.00093 -2.97877 D34 0.79596 0.00004 0.00078 0.00051 0.00130 0.79726 D35 -0.50640 -0.00003 0.00064 0.00015 0.00078 -0.50561 D36 -0.87678 -0.00000 0.00082 0.00009 0.00091 -0.87587 D37 2.89888 0.00002 0.00128 0.00000 0.00128 2.90016 D38 1.59652 -0.00005 0.00113 -0.00036 0.00077 1.59729 D39 -0.03953 -0.00002 -0.00003 -0.00044 -0.00047 -0.04000 D40 -2.56226 -0.00005 -0.00022 -0.00040 -0.00062 -2.56288 D41 2.45849 -0.00004 -0.00089 -0.00009 -0.00098 2.45752 D42 -0.06423 -0.00007 -0.00107 -0.00005 -0.00112 -0.06535 D43 0.07375 -0.00002 -0.00062 0.00004 -0.00058 0.07317 D44 2.66530 -0.00002 0.00027 -0.00058 -0.00031 2.66499 D45 -2.39224 0.00003 -0.00063 0.00020 -0.00043 -2.39267 D46 0.19931 0.00003 0.00026 -0.00042 -0.00016 0.19915 D47 -2.89209 -0.00003 0.00128 0.00054 0.00183 -2.89027 D48 0.26404 -0.00002 0.00177 0.00055 0.00233 0.26637 D49 -0.29974 0.00003 0.00128 0.00059 0.00187 -0.29787 D50 2.85639 0.00004 0.00177 0.00060 0.00237 2.85877 D51 2.27185 0.00004 0.00162 0.00069 0.00231 2.27416 D52 -0.85520 0.00005 0.00210 0.00071 0.00281 -0.85239 D53 0.09995 -0.00007 -0.00155 -0.00192 -0.00347 0.09648 D54 3.09027 -0.00004 -0.00094 -0.00120 -0.00214 3.08813 D55 -2.45147 -0.00007 -0.00150 -0.00179 -0.00329 -2.45476 D56 0.53885 -0.00003 -0.00089 -0.00107 -0.00196 0.53689 D57 1.27122 -0.00003 -0.00198 -0.00177 -0.00375 1.26747 D58 -2.02165 0.00000 -0.00137 -0.00105 -0.00242 -2.02407 D59 -0.19496 0.00001 -0.00079 0.00030 -0.00048 -0.19544 D60 -2.55016 -0.00003 0.00028 -0.00087 -0.00059 -2.55075 D61 2.32287 -0.00000 -0.00016 0.00035 0.00019 2.32306 D62 -0.03233 -0.00004 0.00091 -0.00083 0.00009 -0.03225 D63 3.13759 -0.00002 0.00065 -0.00133 -0.00067 3.13692 D64 -0.20417 -0.00001 -0.00009 -0.00050 -0.00058 -0.20475 D65 -0.01866 -0.00003 0.00017 -0.00134 -0.00117 -0.01983 D66 2.92277 -0.00002 -0.00057 -0.00051 -0.00108 2.92169 D67 -2.82714 0.00003 -0.00174 0.00151 -0.00024 -2.82738 D68 0.52373 -0.00000 -0.00156 0.00037 -0.00119 0.52254 D69 0.51043 0.00001 -0.00102 0.00064 -0.00038 0.51005 D70 -2.42188 -0.00003 -0.00083 -0.00049 -0.00133 -2.42321 D71 -0.27313 -0.00004 0.00135 -0.00124 0.00012 -0.27301 D72 2.64336 -0.00002 0.00120 -0.00009 0.00110 2.64447 D73 2.72257 0.00006 0.00032 0.00212 0.00245 2.72502 D74 -0.26142 0.00003 -0.00032 0.00140 0.00108 -0.26035 D75 -0.13585 0.00003 0.00218 0.00018 0.00237 -0.13348 D76 2.99337 0.00002 0.00234 -0.00049 0.00185 2.99522 D77 1.18131 -0.00002 0.00237 -0.00030 0.00207 1.18338 D78 -1.97266 -0.00002 0.00253 -0.00098 0.00155 -1.97110 D79 -2.75056 0.00003 0.00115 0.00096 0.00211 -2.74845 D80 0.37866 0.00002 0.00130 0.00029 0.00159 0.38025 D81 0.01084 -0.00001 0.00009 -0.00023 -0.00014 0.01070 D82 -3.13891 -0.00000 -0.00010 0.00016 0.00005 -3.13886 D83 -3.12622 -0.00000 0.00030 -0.00035 -0.00005 -3.12628 D84 0.00721 0.00000 0.00011 0.00004 0.00014 0.00735 D85 -3.01403 0.00000 0.00001 0.00009 0.00010 -3.01393 D86 0.12829 0.00001 0.00004 0.00020 0.00023 0.12853 D87 0.13607 -0.00001 0.00021 -0.00031 -0.00011 0.13596 D88 -3.00479 -0.00000 0.00024 -0.00021 0.00003 -3.00477 D89 -3.13361 0.00000 -0.00005 0.00014 0.00009 -3.13352 D90 0.01741 -0.00000 0.00012 -0.00010 0.00002 0.01743 D91 0.00725 0.00000 -0.00008 0.00004 -0.00004 0.00721 D92 -3.12491 -0.00000 0.00009 -0.00020 -0.00011 -3.12502 D93 3.13513 -0.00000 0.00001 -0.00010 -0.00010 3.13504 D94 -0.00506 -0.00000 -0.00001 -0.00010 -0.00012 -0.00517 D95 -0.00574 0.00000 0.00004 -0.00000 0.00004 -0.00571 D96 3.13725 -0.00000 0.00002 -0.00000 0.00002 3.13727 D97 -0.00379 0.00000 0.00004 0.00002 0.00005 -0.00373 D98 -3.14076 -0.00000 0.00013 -0.00014 -0.00002 -3.14078 D99 3.12851 0.00000 -0.00013 0.00025 0.00012 3.12863 D100 -0.00847 0.00000 -0.00004 0.00009 0.00005 -0.00842 D101 -0.00126 -0.00000 0.00005 -0.00011 -0.00006 -0.00131 D102 -3.14030 -0.00000 -0.00003 -0.00003 -0.00006 -3.14036 D103 3.13574 0.00000 -0.00004 0.00005 0.00002 3.13576 D104 -0.00330 0.00000 -0.00012 0.00013 0.00001 -0.00329 D105 0.00274 0.00000 -0.00009 0.00014 0.00005 0.00279 D106 -3.14009 -0.00000 -0.00005 0.00003 -0.00003 -3.14012 D107 -3.14141 0.00000 -0.00001 0.00007 0.00006 -3.14135 D108 -0.00105 -0.00000 0.00003 -0.00005 -0.00002 -0.00107 D109 0.00081 -0.00000 0.00005 -0.00009 -0.00004 0.00077 D110 3.14098 -0.00000 0.00007 -0.00009 -0.00002 3.14096 D111 -3.13954 0.00000 0.00001 0.00003 0.00004 -3.13950 D112 0.00063 0.00000 0.00003 0.00003 0.00006 0.00069 Item Value Threshold Converged? Maximum Force 0.000309 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.012354 0.000006 NO RMS Displacement 0.002438 0.000004 NO Predicted change in Energy=-2.682204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.600244 5.321766 7.273605 2 9 0 -1.124169 7.953611 3.838702 3 9 0 3.877252 9.617340 3.840143 4 8 0 3.104383 5.631715 4.900336 5 1 0 3.263461 5.387186 3.966780 6 7 0 5.292220 7.420274 0.959166 7 7 0 4.385344 6.023877 2.474176 8 7 0 4.964009 7.076016 3.091967 9 7 0 2.043468 7.546618 8.475104 10 7 0 -0.354944 9.390703 15.466160 11 6 0 4.604868 6.277131 1.196328 12 6 0 5.495913 7.897578 2.174615 13 6 0 4.931427 7.181227 4.542478 14 6 0 3.526765 6.935440 5.057645 15 6 0 2.412449 8.012604 4.913884 16 6 0 1.052732 7.523536 4.576111 17 6 0 0.107290 8.382947 4.152444 18 6 0 0.342311 9.814063 4.271794 19 6 0 1.631251 10.188513 4.210040 20 6 0 2.656979 9.352649 4.351843 21 6 0 3.055461 7.588709 6.289065 22 6 0 2.272064 6.928832 7.353924 23 6 0 0.970513 5.538837 8.853353 24 6 0 1.306158 6.771454 9.342888 25 6 0 0.948917 7.318030 10.665602 26 6 0 0.334032 6.521233 11.640333 27 6 0 -0.004998 7.049783 12.875629 28 6 0 0.274277 8.393194 13.153342 29 6 0 0.893274 9.198136 12.191236 30 6 0 1.226679 8.659193 10.957496 31 6 0 -0.074279 8.946122 14.434576 32 1 0 4.256860 5.614373 0.417383 33 1 0 6.005067 8.813870 2.436158 34 1 0 0.822450 6.471129 4.686518 35 1 0 -0.479789 10.450125 4.594326 36 1 0 3.680472 8.382051 6.686935 37 1 0 0.392810 4.756447 9.323242 38 1 0 0.123916 5.476018 11.440699 39 1 0 -0.479984 6.429914 13.627582 40 1 0 1.107872 10.237417 12.413575 41 1 0 1.705890 9.272917 10.204052 42 1 0 5.306874 8.163619 4.818579 43 1 0 5.577212 6.409799 4.971183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.113472 0.000000 3 F 5.951922 5.270883 0.000000 4 O 2.826819 4.939526 4.196015 0.000000 5 H 3.702116 5.084707 4.276327 0.978073 0.000000 6 N 7.609636 7.053101 3.889635 4.849577 4.158732 7 N 5.593233 5.995043 3.877757 2.771444 1.972781 8 N 5.646097 6.196266 2.863413 2.968908 2.551335 9 N 2.567102 5.629902 5.397547 4.191820 5.145533 10 N 9.353981 11.741155 12.374455 11.735995 12.702627 11 C 6.846443 6.527986 4.321594 4.048172 3.204182 12 C 6.914531 6.826259 2.889918 4.275875 3.807593 13 C 4.691847 6.145090 2.745761 2.422218 2.516371 14 C 3.350508 4.914640 2.966098 1.379439 1.912173 15 C 3.669955 3.696913 2.423581 2.479433 2.917884 16 C 3.524774 2.338297 3.592155 2.809516 3.134103 17 C 4.619673 1.341364 3.979179 4.136566 4.355510 18 C 5.547432 2.408197 3.566628 5.051350 5.312569 19 C 5.750793 3.567214 2.346824 4.838495 5.077009 20 C 5.089342 4.064198 1.349431 3.787659 4.030011 21 C 2.868102 4.858677 3.284494 2.400164 3.206708 22 C 1.743689 4.994133 4.706524 2.897475 3.851270 23 C 1.714434 5.946894 7.086296 4.493147 5.399926 24 C 2.543622 6.131888 6.707444 4.926347 5.886405 25 C 3.989353 7.162975 7.774886 6.381848 7.345712 26 C 4.702162 8.064955 9.109514 7.341229 8.291624 27 C 6.078282 9.150710 10.163868 8.676662 9.634035 28 C 6.764848 9.429285 10.060598 9.151359 10.117521 29 C 6.301519 8.682381 8.878097 8.412228 9.369247 30 C 4.984879 7.530044 7.655083 7.027132 7.982770 31 C 8.198750 10.693919 11.327275 10.582577 11.549082 32 H 7.358736 6.792123 5.280448 4.628754 3.692787 33 H 7.416074 7.316638 2.672889 4.961074 4.647728 34 H 2.935816 2.589570 4.466185 2.440809 2.766132 35 H 6.148588 2.686778 4.499570 6.013069 6.327644 36 H 3.746582 5.601836 3.109483 3.329889 4.067229 37 H 2.445096 6.527118 8.113815 5.261257 6.109841 38 H 4.423574 8.092376 9.434327 7.189143 8.107040 39 H 6.777047 9.927679 11.177618 9.468349 10.413057 40 H 7.129190 9.150204 9.030930 9.035890 9.975953 41 H 4.920394 7.089957 6.732962 6.583581 7.511890 42 H 5.276588 6.508654 2.261517 3.356812 3.551010 43 H 4.722418 6.969532 3.802293 2.593322 2.721765 6 7 8 9 10 6 N 0.000000 7 N 2.251134 0.000000 8 N 2.185194 1.350376 0.000000 9 N 8.188997 6.619234 6.142410 0.000000 10 N 15.691588 14.233675 13.666371 7.617605 0.000000 11 C 1.354796 1.321070 2.088216 7.820035 15.424726 12 C 1.321601 2.198603 1.341424 7.192962 14.598874 13 C 3.609354 2.432188 1.454687 4.892787 12.335086 14 C 4.488812 2.870961 2.439124 3.775279 11.376870 15 C 4.927853 3.714771 3.272162 3.610481 10.995824 16 C 5.573708 4.215852 4.207262 4.022963 11.138269 17 C 6.165003 5.165611 5.140078 4.809741 11.367911 18 C 6.419138 5.826067 5.499909 5.069818 11.224047 19 C 5.624413 5.286061 4.695210 5.033916 11.457824 20 C 4.710502 4.194473 3.477461 4.543063 11.515258 21 C 5.782671 4.332512 3.758570 2.409288 9.954754 22 C 7.089132 5.394148 5.043066 1.300369 8.875266 23 C 9.194300 7.251912 7.176664 2.307702 7.766784 24 C 9.305722 7.564355 7.248908 1.377518 6.863977 25 C 10.634361 8.976821 8.575517 2.459385 5.389006 26 C 11.810133 10.033888 9.737507 3.740623 4.831718 27 C 13.046067 11.336569 10.973229 4.879311 3.509020 28 C 13.222113 11.685851 11.178543 5.072735 2.596164 29 C 12.193068 10.802394 10.191711 4.226121 3.510023 30 C 10.864168 9.428084 8.851025 2.840289 4.833704 31 C 14.584725 13.094996 12.551352 6.477560 1.157839 32 H 2.150995 2.101095 3.128875 8.576686 16.186263 33 H 2.152154 3.226300 2.129324 7.332740 14.510805 34 H 5.896853 4.217665 4.478950 4.123220 11.229909 35 H 7.463945 6.910588 6.578498 5.464212 10.924044 36 H 6.027444 4.879054 4.034475 2.564231 9.714770 37 H 10.052759 8.028475 8.068771 3.350979 7.731164 38 H 11.847111 9.942758 9.782015 4.094730 5.635459 39 H 13.956644 12.175169 11.876603 5.844901 3.487445 40 H 12.515932 11.282171 10.571501 4.860792 3.489274 41 H 10.087714 8.802654 8.125483 2.466441 5.652494 42 H 3.930375 3.305138 2.069209 4.939705 12.121589 43 H 4.147115 2.793659 2.085981 5.104622 12.418567 11 12 13 14 15 11 C 0.000000 12 C 2.092094 0.000000 13 C 3.481487 2.537435 0.000000 14 C 4.062690 3.621480 1.516207 0.000000 15 C 4.651752 4.126085 2.678504 1.556486 0.000000 16 C 5.059065 5.064479 3.893917 2.588160 1.483951 17 C 5.779385 5.760612 4.986838 3.821972 2.455749 18 C 6.335438 5.884785 5.297649 4.364033 2.818334 19 C 5.764006 4.932235 4.477214 3.859260 2.416660 20 C 4.817713 3.862266 3.150322 2.664129 1.473569 21 C 5.482415 4.793736 2.595353 1.471490 1.576158 22 C 6.616848 6.177128 3.878163 2.616718 2.673587 23 C 8.507858 8.405263 6.080290 4.784592 4.870125 24 C 8.802971 8.378923 6.029464 4.829213 4.730794 25 C 10.203754 9.649244 7.305597 6.183919 5.975501 26 C 11.286136 10.869184 8.482404 7.327816 7.196465 27 C 12.579901 12.061943 9.686432 8.579469 8.376183 28 C 12.891933 12.167315 9.864324 8.845566 8.520874 29 C 11.966462 11.099929 8.881334 7.933674 7.528162 30 C 10.600320 9.795173 7.553940 6.562771 6.192687 31 C 14.292276 13.506781 11.226111 10.243886 9.884273 32 H 1.080330 3.136263 4.463908 4.879579 5.419584 33 H 3.151631 1.080385 2.873119 4.067269 4.437123 34 H 5.150316 5.494149 4.172371 2.768869 2.226194 35 H 7.403648 6.933939 6.322155 5.349780 3.795875 36 H 5.952475 4.887900 2.757819 2.184237 2.210900 37 H 9.279044 9.327981 7.023839 5.724072 5.841570 38 H 11.210167 10.981011 8.579356 7.379205 7.366883 39 H 13.431871 13.001378 10.601272 9.473828 9.316631 40 H 12.399173 11.382708 9.268983 8.418064 7.930768 41 H 9.925619 8.984859 6.843441 5.938425 5.483930 42 H 4.143953 2.664030 1.087330 2.175859 2.899928 43 H 3.900332 3.168736 1.093584 2.118515 3.547956 16 17 18 19 20 16 C 0.000000 17 C 1.346083 0.000000 18 C 2.417399 1.455188 0.000000 19 C 2.751507 2.363438 1.343649 0.000000 20 C 2.443268 2.735141 2.361568 1.330750 0.000000 21 C 2.636168 3.726617 4.047563 3.620732 2.650113 22 C 3.091390 4.129185 4.641986 4.573858 3.877569 23 C 4.715993 5.561713 6.297848 6.604273 6.136198 24 C 4.832393 5.565510 5.991867 6.174797 5.779085 25 C 6.093842 6.653089 6.890496 7.097854 6.849868 26 C 7.171079 7.719188 8.070822 8.386953 8.156904 27 C 8.380049 8.825184 9.043663 9.360629 9.221943 28 C 8.656280 9.002452 8.994743 9.222104 9.168654 29 C 7.798707 8.118157 7.962442 8.076196 8.036828 30 C 6.483984 6.902033 6.842108 6.930416 6.794210 31 C 10.024133 10.299144 10.208282 10.439996 10.454021 32 H 5.586265 6.231742 6.915026 6.496216 5.658118 33 H 5.547070 6.157524 6.036287 4.915950 3.894846 34 H 1.082950 2.109914 3.402608 3.834075 3.432297 35 H 3.303615 2.193888 1.088324 2.161621 3.332051 36 H 3.478167 4.380784 4.361982 3.687495 2.728049 37 H 5.534215 6.322197 7.148368 7.562137 7.139072 38 H 7.223406 7.846602 8.382096 8.761398 8.467382 39 H 9.245234 9.692134 9.982956 10.357340 10.218721 40 H 8.294217 8.525638 8.188646 8.220360 8.256759 41 H 5.929643 6.322146 6.110964 6.063998 5.929526 42 H 4.308854 5.246666 5.260212 4.240368 2.941696 43 H 4.676261 5.872281 6.283498 5.516215 4.191862 21 22 23 24 25 21 C 0.000000 22 C 1.477523 0.000000 23 C 3.889031 2.423718 0.000000 24 C 3.613005 2.216692 1.368082 0.000000 25 C 4.864655 3.587395 2.539733 1.475106 0.000000 26 C 6.097684 4.721801 3.022825 2.507168 1.401096 27 C 7.282834 5.974015 4.406051 3.778472 2.422009 28 C 7.449865 6.306248 5.207880 4.267831 2.792842 29 C 6.488523 5.518187 4.953575 3.764617 2.421870 30 C 5.126854 4.131914 3.772223 2.485324 1.400383 31 C 8.831036 7.727252 6.622027 5.706144 4.231168 32 H 6.310151 7.333677 9.053804 9.471543 10.902794 33 H 5.004607 6.455471 8.789367 8.599660 9.773737 34 H 2.967066 3.070167 4.272424 4.691050 6.040089 35 H 4.853641 5.252388 6.660588 6.266664 6.979370 36 H 1.085509 2.130806 4.485656 3.909665 4.941996 37 H 4.931293 3.482681 1.080125 2.212429 2.944977 38 H 6.292595 4.840138 2.723056 2.734348 2.162038 39 H 8.227759 6.868877 5.068652 4.654627 3.406440 40 H 6.951142 6.156472 5.896669 4.634796 3.406391 41 H 4.470461 3.733433 4.038382 2.675576 2.146537 42 H 2.749856 4.142795 6.478650 6.197841 7.341286 43 H 3.079914 4.107414 6.086994 6.122459 7.394079 26 27 28 29 30 26 C 0.000000 27 C 1.385735 0.000000 28 C 2.407697 1.399955 0.000000 29 C 2.789634 2.427078 1.398834 0.000000 30 C 2.415359 2.790423 2.408229 1.386987 0.000000 31 C 3.722177 2.455854 1.438326 2.456064 3.723561 32 H 11.923321 13.245064 13.630388 12.758553 11.381867 33 H 11.051410 12.174376 12.160467 11.019965 9.770882 34 H 6.971126 8.251124 8.699537 7.985134 6.654035 35 H 8.108311 8.964805 8.834950 7.820858 6.827107 36 H 6.260787 7.325132 7.308674 6.223487 4.933113 37 H 2.913217 4.247009 5.282958 5.310787 4.312488 38 H 1.084655 2.133630 3.386100 3.874194 3.403259 39 H 2.149447 1.084105 2.155987 3.407636 3.874499 40 H 3.873855 3.407783 2.154830 1.084247 2.150598 41 H 3.393621 3.873859 3.394369 2.148217 1.083503 42 H 8.600170 9.714559 9.738995 8.654834 7.387820 43 H 8.484156 9.697984 9.950010 9.046726 7.734523 31 32 33 34 35 31 C 0.000000 32 H 15.044634 0.000000 33 H 13.451320 4.167549 0.000000 34 H 10.097245 5.545693 6.116541 0.000000 35 H 9.962780 7.954068 7.027687 4.187688 0.000000 36 H 8.627994 6.877466 4.864085 3.977635 5.095460 37 H 6.625503 9.745832 9.766885 4.962251 7.452654 38 H 4.587396 11.773438 11.261037 6.862737 8.484045 39 H 2.673413 14.057459 13.152457 9.035522 9.887457 40 H 2.673831 13.236211 11.205261 8.600802 7.981640 41 H 4.601427 10.755058 8.890097 6.250893 6.134496 42 H 11.047015 5.193429 2.566365 4.794999 6.226063 43 H 11.310530 4.807611 3.519797 4.763670 7.290645 36 37 38 39 40 36 H 0.000000 37 H 5.559123 0.000000 38 H 6.610022 2.252490 0.000000 39 H 8.324231 4.699958 2.461112 0.000000 40 H 6.546378 6.332654 4.958384 4.300253 0.000000 41 H 4.130706 4.785239 4.295157 4.957950 2.483924 42 H 2.486695 7.486577 8.828291 10.681385 8.922792 43 H 3.229737 6.967928 8.512638 10.565191 9.487615 41 42 43 41 H 0.000000 42 H 6.572743 0.000000 43 H 7.111082 1.781082 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3265075 0.0637230 0.0617993 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.4240812441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.002370 -0.000126 0.000152 Rot= 1.000000 -0.000001 0.000032 -0.000038 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1970 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3335 326. Error on total polarization charges = 0.00855 SCF Done: E(RM062X) = -1754.22023015 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047568 -0.000042165 0.000030095 2 9 0.000127028 0.000053379 0.000017930 3 9 0.000096552 0.000028047 0.000017493 4 8 0.000015703 -0.000170466 -0.000176017 5 1 -0.000033617 0.000044276 0.000119527 6 7 0.000018525 0.000120627 0.000030095 7 7 -0.000067184 -0.000094051 -0.000014930 8 7 -0.000038492 0.000112731 0.000024508 9 7 0.000035418 0.000049393 -0.000089275 10 7 -0.000019322 0.000039568 0.000070165 11 6 0.000022999 -0.000074857 0.000072847 12 6 0.000049515 0.000027476 -0.000163050 13 6 0.000158880 -0.000059874 -0.000024745 14 6 0.000005378 0.000215618 0.000068257 15 6 -0.000072514 -0.000094994 0.000085659 16 6 0.000154365 0.000066088 0.000043441 17 6 -0.000276847 -0.000080723 -0.000127156 18 6 -0.000011779 0.000017604 0.000092161 19 6 0.000100946 -0.000028437 -0.000154493 20 6 -0.000163338 0.000024353 0.000074840 21 6 0.000041686 -0.000001201 -0.000133448 22 6 0.000017280 0.000126376 0.000030009 23 6 -0.000014549 -0.000091157 -0.000009054 24 6 -0.000052241 -0.000069678 0.000049175 25 6 -0.000016497 -0.000070217 -0.000031439 26 6 -0.000036375 -0.000077403 0.000058176 27 6 -0.000028765 -0.000102222 0.000003535 28 6 -0.000012425 0.000065488 0.000061851 29 6 0.000053023 0.000042759 -0.000094944 30 6 0.000021696 0.000184824 0.000084731 31 6 0.000045853 -0.000105762 -0.000165400 32 1 -0.000004905 0.000011360 0.000038327 33 1 -0.000008497 -0.000034865 0.000017478 34 1 0.000000760 0.000015082 0.000039547 35 1 -0.000013249 -0.000024116 0.000027926 36 1 0.000007377 -0.000040918 -0.000015846 37 1 0.000008705 0.000031328 0.000020601 38 1 0.000001145 0.000030213 0.000015316 39 1 0.000005241 -0.000010911 -0.000019206 40 1 0.000003599 -0.000003852 -0.000010593 41 1 -0.000016804 -0.000011652 0.000036868 42 1 0.000022500 -0.000048160 0.000010896 43 1 -0.000079207 0.000031093 -0.000011857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276847 RMS 0.000075554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149187 RMS 0.000040859 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed 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= -2.94D-06 DEPred=-2.68D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.0454D-01 4.0281D-02 Trust test= 1.10D+00 RLast= 1.34D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.00983 0.01061 0.01103 0.01146 Eigenvalues --- 0.01442 0.01573 0.01578 0.01631 0.01720 Eigenvalues --- 0.01778 0.01791 0.01851 0.01917 0.02061 Eigenvalues --- 0.02091 0.02100 0.02127 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02212 0.02213 Eigenvalues --- 0.02319 0.02333 0.02382 0.02490 0.02506 Eigenvalues --- 0.02534 0.02581 0.02669 0.02752 0.02926 Eigenvalues --- 0.03471 0.04691 0.05697 0.05763 0.06611 Eigenvalues --- 0.07066 0.09144 0.09232 0.11192 0.12729 Eigenvalues --- 0.13704 0.15597 0.15797 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16212 Eigenvalues --- 0.16358 0.17919 0.18015 0.20574 0.21138 Eigenvalues --- 0.21957 0.22342 0.23011 0.23157 0.23321 Eigenvalues --- 0.23782 0.24251 0.24493 0.24508 0.24671 Eigenvalues --- 0.24952 0.24998 0.25278 0.25763 0.26330 Eigenvalues --- 0.29047 0.30134 0.30452 0.31412 0.32687 Eigenvalues --- 0.33177 0.33441 0.34022 0.34452 0.34949 Eigenvalues --- 0.35041 0.35129 0.35158 0.35247 0.35291 Eigenvalues --- 0.35395 0.35437 0.35544 0.35607 0.35693 Eigenvalues --- 0.35916 0.35945 0.36720 0.39545 0.41291 Eigenvalues --- 0.42033 0.42493 0.43679 0.45731 0.46326 Eigenvalues --- 0.46720 0.47763 0.47978 0.48415 0.49188 Eigenvalues --- 0.49841 0.51402 0.52170 0.53150 0.54400 Eigenvalues --- 0.54857 0.56661 0.58004 0.58814 0.60468 Eigenvalues --- 0.62900 0.65018 1.30130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.22799156D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79833 -0.39872 -0.24036 -0.19586 -0.07698 RFO-DIIS coefs: 0.02924 0.08082 0.00352 Iteration 1 RMS(Cart)= 0.00348842 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29510 0.00010 -0.00014 0.00029 0.00015 3.29524 R2 3.23981 -0.00002 0.00021 -0.00017 0.00005 3.23986 R3 2.53481 -0.00014 -0.00065 0.00023 -0.00042 2.53439 R4 2.55005 0.00009 0.00067 -0.00026 0.00041 2.55047 R5 1.84829 -0.00013 0.00114 -0.00085 0.00029 1.84858 R6 2.60676 0.00013 -0.00004 0.00015 0.00011 2.60688 R7 2.56019 0.00010 -0.00039 0.00033 -0.00005 2.56014 R8 2.49746 -0.00008 -0.00051 0.00018 -0.00033 2.49713 R9 2.55184 0.00004 0.00064 -0.00040 0.00023 2.55207 R10 2.49646 -0.00006 0.00000 -0.00005 -0.00004 2.49642 R11 2.53492 0.00007 0.00037 -0.00010 0.00027 2.53520 R12 2.74896 -0.00001 -0.00034 0.00022 -0.00012 2.74884 R13 2.45734 -0.00002 -0.00032 0.00018 -0.00014 2.45720 R14 2.60313 0.00013 0.00007 0.00012 0.00019 2.60333 R15 2.18800 0.00008 -0.00013 0.00013 -0.00000 2.18800 R16 2.04153 -0.00003 0.00015 -0.00017 -0.00003 2.04150 R17 2.04163 -0.00003 0.00013 -0.00015 -0.00002 2.04162 R18 2.86522 0.00007 0.00033 0.00000 0.00033 2.86555 R19 2.05476 -0.00003 0.00005 -0.00010 -0.00006 2.05470 R20 2.06657 -0.00007 0.00016 -0.00025 -0.00009 2.06648 R21 2.94133 0.00002 0.00011 0.00025 0.00035 2.94169 R22 2.78071 -0.00002 -0.00031 -0.00003 -0.00034 2.78037 R23 2.80426 -0.00007 -0.00038 -0.00012 -0.00050 2.80376 R24 2.78464 -0.00000 -0.00008 -0.00020 -0.00028 2.78436 R25 2.97851 -0.00009 0.00058 -0.00027 0.00032 2.97882 R26 2.54373 0.00007 0.00026 -0.00002 0.00025 2.54397 R27 2.04648 -0.00001 0.00008 -0.00008 -0.00000 2.04647 R28 2.74991 0.00002 -0.00052 0.00010 -0.00042 2.74948 R29 2.53913 0.00008 0.00016 0.00023 0.00039 2.53952 R30 2.05663 0.00000 0.00024 -0.00011 0.00013 2.05676 R31 2.51475 -0.00004 0.00006 0.00014 0.00020 2.51495 R32 2.79211 0.00005 -0.00006 0.00015 0.00009 2.79220 R33 2.05131 -0.00003 0.00012 -0.00014 -0.00002 2.05129 R34 2.58530 0.00001 -0.00007 0.00007 0.00000 2.58530 R35 2.04114 -0.00002 0.00015 -0.00014 0.00002 2.04116 R36 2.78755 0.00001 -0.00014 0.00011 -0.00003 2.78752 R37 2.64769 0.00006 -0.00015 0.00020 0.00004 2.64773 R38 2.64634 0.00015 0.00013 0.00017 0.00030 2.64664 R39 2.61866 -0.00006 -0.00024 0.00005 -0.00019 2.61847 R40 2.04970 -0.00003 0.00021 -0.00020 0.00001 2.04971 R41 2.64553 0.00008 0.00009 0.00008 0.00016 2.64570 R42 2.04866 -0.00001 0.00015 -0.00011 0.00004 2.04870 R43 2.64341 0.00006 0.00002 0.00008 0.00010 2.64351 R44 2.71804 -0.00012 0.00002 -0.00023 -0.00021 2.71783 R45 2.62103 -0.00011 -0.00022 -0.00004 -0.00026 2.62076 R46 2.04893 -0.00000 0.00019 -0.00012 0.00007 2.04900 R47 2.04752 -0.00004 0.00006 -0.00012 -0.00006 2.04746 A1 1.55318 0.00005 0.00014 0.00000 0.00014 1.55332 A2 1.87060 -0.00001 -0.00063 0.00016 -0.00047 1.87013 A3 1.79460 -0.00001 0.00125 -0.00099 0.00026 1.79486 A4 1.79461 -0.00005 0.00065 -0.00066 -0.00002 1.79460 A5 1.91160 0.00003 -0.00044 0.00038 -0.00006 1.91154 A6 2.09779 -0.00013 -0.00010 -0.00025 -0.00035 2.09744 A7 2.27377 0.00010 0.00055 -0.00012 0.00042 2.27419 A8 1.94970 -0.00000 0.00024 -0.00016 0.00008 1.94978 A9 1.99917 0.00005 -0.00101 0.00094 -0.00007 1.99910 A10 2.15898 0.00000 0.00046 -0.00033 0.00013 2.15911 A11 2.12504 -0.00005 0.00055 -0.00061 -0.00007 2.12497 A12 1.92477 -0.00001 -0.00045 0.00034 -0.00011 1.92466 A13 2.21627 0.00003 0.00004 0.00004 0.00007 2.21634 A14 2.14213 -0.00002 0.00041 -0.00037 0.00003 2.14216 A15 1.92605 -0.00009 -0.00052 0.00001 -0.00052 1.92553 A16 1.88684 0.00004 0.00005 0.00016 0.00021 1.88705 A17 1.90355 0.00004 0.00012 0.00011 0.00023 1.90378 A18 1.96067 0.00006 0.00017 0.00022 0.00038 1.96106 A19 1.87499 -0.00003 -0.00014 -0.00031 -0.00044 1.87455 A20 1.91122 -0.00001 0.00033 -0.00019 0.00014 1.91136 A21 1.98028 -0.00008 -0.00069 0.00010 -0.00059 1.97968 A22 2.00900 -0.00004 -0.00017 -0.00004 -0.00021 2.00880 A23 2.00088 0.00001 0.00036 -0.00005 0.00031 2.00119 A24 2.11727 0.00011 0.00021 -0.00008 0.00013 2.11741 A25 2.10494 0.00006 0.00055 0.00011 0.00066 2.10559 A26 2.03636 0.00000 -0.00082 0.00017 -0.00064 2.03571 A27 2.14810 0.00000 0.00015 -0.00019 -0.00004 2.14806 A28 1.94437 -0.00001 0.00063 -0.00014 0.00048 1.94485 A29 2.07575 -0.00001 -0.00023 0.00018 -0.00006 2.07569 A30 2.10558 0.00001 -0.00001 0.00009 0.00008 2.10566 A31 2.09993 0.00007 -0.00010 0.00025 0.00015 2.10008 A32 2.08508 -0.00005 0.00022 -0.00024 -0.00002 2.08506 A33 2.09807 -0.00002 -0.00013 -0.00000 -0.00014 2.09794 A34 2.11073 0.00005 0.00041 -0.00016 0.00025 2.11098 A35 2.07400 0.00003 -0.00014 0.00012 -0.00002 2.07398 A36 2.08133 -0.00008 -0.00028 -0.00005 -0.00033 2.08100 A37 2.01001 0.00001 0.00132 -0.00030 0.00102 2.01103 A38 2.06813 -0.00003 -0.00070 0.00008 -0.00062 2.06751 A39 2.18386 0.00002 -0.00034 0.00011 -0.00022 2.18363 A40 2.16454 -0.00001 -0.00123 0.00006 -0.00117 2.16336 A41 2.06357 -0.00002 -0.00031 -0.00017 -0.00047 2.06310 A42 2.13342 0.00001 -0.00036 0.00002 -0.00034 2.13307 A43 2.07594 0.00001 0.00081 0.00016 0.00098 2.07692 A44 2.18300 0.00000 -0.00017 0.00035 0.00019 2.18319 A45 2.03395 -0.00001 0.00040 -0.00046 -0.00007 2.03389 A46 2.13248 -0.00007 -0.00035 -0.00022 -0.00057 2.13191 A47 1.93706 0.00004 -0.00003 0.00003 0.00000 1.93706 A48 1.94715 0.00001 0.00006 0.00010 0.00015 1.94730 A49 1.99308 -0.00004 -0.00014 0.00001 -0.00013 1.99295 A50 2.19285 -0.00000 -0.00013 0.00005 -0.00009 2.19276 A51 2.09719 0.00004 0.00028 -0.00006 0.00022 2.09741 A52 1.93229 -0.00003 -0.00019 0.00005 -0.00014 1.93215 A53 2.10087 0.00005 0.00058 -0.00016 0.00043 2.10130 A54 2.25001 -0.00002 -0.00040 0.00011 -0.00028 2.24973 A55 1.99644 0.00002 -0.00004 0.00011 0.00006 1.99650 A56 2.07830 0.00002 -0.00007 0.00008 0.00000 2.07831 A57 2.20842 -0.00004 0.00012 -0.00018 -0.00007 2.20835 A58 2.11692 -0.00005 0.00017 -0.00024 -0.00007 2.11685 A59 2.08717 0.00002 -0.00013 0.00013 -0.00001 2.08717 A60 2.07909 0.00003 -0.00003 0.00011 0.00008 2.07916 A61 2.10671 -0.00002 0.00003 -0.00008 -0.00004 2.10666 A62 2.10016 0.00002 -0.00025 0.00023 -0.00002 2.10014 A63 2.07628 -0.00000 0.00021 -0.00015 0.00006 2.07634 A64 2.08754 -0.00003 0.00025 -0.00024 0.00001 2.08755 A65 2.10298 -0.00001 0.00019 -0.00015 0.00003 2.10302 A66 2.09266 0.00003 -0.00043 0.00039 -0.00005 2.09261 A67 2.09906 0.00006 -0.00047 0.00047 -0.00000 2.09906 A68 2.09124 -0.00004 0.00017 -0.00021 -0.00004 2.09119 A69 2.09289 -0.00002 0.00031 -0.00026 0.00004 2.09293 A70 2.08814 -0.00003 0.00040 -0.00035 0.00006 2.08819 A71 2.09222 0.00003 -0.00048 0.00040 -0.00008 2.09214 A72 2.10283 0.00000 0.00008 -0.00005 0.00003 2.10286 A73 2.10583 -0.00001 -0.00018 0.00008 -0.00010 2.10573 A74 2.07745 0.00002 -0.00027 0.00025 -0.00002 2.07743 A75 2.09991 -0.00001 0.00045 -0.00033 0.00012 2.10003 A76 3.14112 0.00002 -0.00071 0.00051 -0.00020 3.14092 A77 3.14174 -0.00001 0.00009 -0.00043 -0.00034 3.14140 D1 0.00984 -0.00001 -0.00004 -0.00042 -0.00046 0.00938 D2 3.13921 -0.00001 -0.00018 -0.00043 -0.00061 3.13861 D3 -0.01112 0.00001 0.00011 0.00037 0.00047 -0.01065 D4 3.12630 0.00000 -0.00005 0.00016 0.00011 3.12641 D5 -0.88938 -0.00001 -0.00286 0.00060 -0.00226 -0.89164 D6 1.65874 0.00002 -0.00374 0.00055 -0.00319 1.65555 D7 2.87940 -0.00003 -0.00336 0.00034 -0.00302 2.87638 D8 -0.00745 0.00002 -0.00025 0.00095 0.00070 -0.00675 D9 3.13433 -0.00000 0.00027 -0.00031 -0.00004 3.13429 D10 0.00644 -0.00002 -0.00002 -0.00057 -0.00059 0.00585 D11 -3.12845 -0.00002 0.00139 -0.00143 -0.00004 -3.12849 D12 -0.00090 0.00000 -0.00041 0.00050 0.00010 -0.00080 D13 3.13313 0.00002 0.00049 0.00060 0.00109 3.13421 D14 0.00528 -0.00002 0.00041 -0.00091 -0.00050 0.00478 D15 -3.13650 0.00001 -0.00010 0.00032 0.00022 -3.13628 D16 -0.00371 0.00001 0.00028 0.00005 0.00033 -0.00338 D17 3.13152 0.00001 -0.00107 0.00087 -0.00019 3.13133 D18 -3.13674 -0.00000 -0.00073 -0.00006 -0.00078 -3.13752 D19 -0.00150 -0.00001 -0.00207 0.00077 -0.00131 -0.00281 D20 -0.83684 0.00002 0.00125 0.00011 0.00136 -0.83548 D21 -2.98739 -0.00001 0.00134 -0.00027 0.00107 -2.98633 D22 1.21899 -0.00004 0.00085 -0.00020 0.00065 1.21964 D23 2.29541 0.00004 0.00235 0.00023 0.00257 2.29799 D24 0.14486 0.00000 0.00244 -0.00015 0.00228 0.14714 D25 -1.93195 -0.00002 0.00195 -0.00008 0.00187 -1.93008 D26 -0.00560 0.00001 -0.00003 0.00035 0.00031 -0.00529 D27 -3.13571 0.00001 0.00010 0.00035 0.00045 -3.13526 D28 -0.00335 -0.00000 0.00012 -0.00005 0.00007 -0.00328 D29 -3.13762 -0.00000 -0.00010 0.00002 -0.00008 -3.13770 D30 1.19745 -0.00002 0.00170 -0.00012 0.00158 1.19902 D31 -1.30971 0.00001 0.00282 -0.00009 0.00273 -1.30698 D32 -2.61258 -0.00002 0.00213 0.00009 0.00221 -2.61036 D33 -2.97877 -0.00000 0.00151 0.00023 0.00175 -2.97702 D34 0.79726 0.00003 0.00263 0.00026 0.00290 0.80015 D35 -0.50561 -0.00000 0.00194 0.00045 0.00238 -0.50323 D36 -0.87587 -0.00000 0.00193 -0.00008 0.00185 -0.87402 D37 2.90016 0.00003 0.00305 -0.00004 0.00300 2.90316 D38 1.59729 -0.00000 0.00236 0.00014 0.00249 1.59978 D39 -0.04000 0.00003 0.00050 -0.00022 0.00028 -0.03972 D40 -2.56288 0.00003 0.00038 0.00011 0.00049 -2.56238 D41 2.45752 -0.00002 -0.00080 -0.00021 -0.00101 2.45650 D42 -0.06535 -0.00001 -0.00092 0.00012 -0.00080 -0.06616 D43 0.07317 -0.00001 -0.00015 -0.00023 -0.00037 0.07280 D44 2.66499 -0.00001 0.00049 -0.00025 0.00024 2.66524 D45 -2.39267 0.00002 -0.00021 -0.00050 -0.00070 -2.39338 D46 0.19915 0.00002 0.00043 -0.00052 -0.00009 0.19906 D47 -2.89027 0.00002 0.00215 0.00054 0.00269 -2.88758 D48 0.26637 0.00002 0.00297 0.00018 0.00315 0.26952 D49 -0.29787 0.00001 0.00217 0.00021 0.00238 -0.29549 D50 2.85877 0.00002 0.00298 -0.00014 0.00284 2.86161 D51 2.27416 0.00001 0.00281 0.00043 0.00324 2.27740 D52 -0.85239 0.00002 0.00363 0.00007 0.00370 -0.84869 D53 0.09648 -0.00003 -0.00357 -0.00066 -0.00422 0.09226 D54 3.08813 -0.00002 -0.00248 -0.00057 -0.00305 3.08508 D55 -2.45476 -0.00003 -0.00324 -0.00044 -0.00368 -2.45844 D56 0.53689 -0.00002 -0.00216 -0.00035 -0.00251 0.53438 D57 1.26747 -0.00002 -0.00382 -0.00069 -0.00451 1.26296 D58 -2.02407 -0.00002 -0.00273 -0.00060 -0.00334 -2.02741 D59 -0.19544 -0.00003 -0.00089 -0.00046 -0.00135 -0.19679 D60 -2.55075 -0.00001 -0.00054 -0.00040 -0.00094 -2.55169 D61 2.32306 -0.00003 0.00001 -0.00029 -0.00028 2.32278 D62 -0.03225 -0.00002 0.00037 -0.00023 0.00013 -0.03212 D63 3.13692 -0.00000 -0.00062 0.00021 -0.00040 3.13651 D64 -0.20475 -0.00001 -0.00066 -0.00029 -0.00096 -0.20571 D65 -0.01983 -0.00001 -0.00144 0.00057 -0.00087 -0.02070 D66 2.92169 -0.00001 -0.00149 0.00006 -0.00142 2.92026 D67 -2.82738 0.00001 -0.00040 -0.00014 -0.00054 -2.82792 D68 0.52254 0.00000 -0.00175 0.00038 -0.00137 0.52118 D69 0.51005 0.00002 -0.00042 0.00039 -0.00003 0.51003 D70 -2.42321 0.00000 -0.00177 0.00091 -0.00086 -2.42407 D71 -0.27301 -0.00005 0.00023 -0.00059 -0.00036 -0.27336 D72 2.64447 -0.00004 0.00165 -0.00116 0.00050 2.64497 D73 2.72502 0.00004 0.00224 0.00064 0.00287 2.72789 D74 -0.26035 0.00003 0.00110 0.00056 0.00166 -0.25869 D75 -0.13348 0.00000 0.00289 -0.00019 0.00270 -0.13078 D76 2.99522 0.00000 0.00274 -0.00020 0.00254 2.99776 D77 1.18338 0.00001 0.00258 0.00007 0.00265 1.18603 D78 -1.97110 0.00001 0.00243 0.00006 0.00249 -1.96862 D79 -2.74845 0.00001 0.00218 -0.00001 0.00217 -2.74628 D80 0.38025 0.00001 0.00203 -0.00002 0.00201 0.38227 D81 0.01070 -0.00001 -0.00015 -0.00026 -0.00041 0.01028 D82 -3.13886 -0.00001 0.00008 -0.00033 -0.00025 -3.13911 D83 -3.12628 -0.00000 0.00001 -0.00003 -0.00001 -3.12629 D84 0.00735 0.00000 0.00025 -0.00010 0.00014 0.00750 D85 -3.01393 0.00000 0.00014 -0.00004 0.00010 -3.01383 D86 0.12853 -0.00000 0.00032 -0.00018 0.00013 0.12866 D87 0.13596 -0.00000 -0.00010 0.00004 -0.00007 0.13589 D88 -3.00477 -0.00000 0.00007 -0.00011 -0.00003 -3.00480 D89 -3.13352 0.00000 0.00008 -0.00002 0.00006 -3.13346 D90 0.01743 -0.00000 0.00007 -0.00008 -0.00002 0.01742 D91 0.00721 0.00000 -0.00010 0.00012 0.00003 0.00723 D92 -3.12502 -0.00000 -0.00011 0.00006 -0.00005 -3.12507 D93 3.13504 -0.00000 -0.00010 0.00005 -0.00005 3.13499 D94 -0.00517 -0.00000 -0.00014 0.00007 -0.00007 -0.00524 D95 -0.00571 -0.00000 0.00007 -0.00009 -0.00002 -0.00573 D96 3.13727 -0.00000 0.00003 -0.00007 -0.00003 3.13724 D97 -0.00373 -0.00000 0.00008 -0.00008 0.00000 -0.00373 D98 -3.14078 -0.00000 0.00003 -0.00006 -0.00003 -3.14081 D99 3.12863 0.00000 0.00009 -0.00002 0.00007 3.12870 D100 -0.00842 0.00000 0.00004 0.00000 0.00004 -0.00838 D101 -0.00131 -0.00000 -0.00004 0.00001 -0.00004 -0.00135 D102 -3.14036 0.00000 -0.00008 0.00007 -0.00001 -3.14038 D103 3.13576 -0.00000 0.00001 -0.00002 -0.00001 3.13575 D104 -0.00329 0.00000 -0.00003 0.00005 0.00002 -0.00327 D105 0.00279 0.00000 0.00002 0.00003 0.00005 0.00283 D106 -3.14012 0.00000 -0.00005 0.00006 0.00000 -3.14011 D107 -3.14135 -0.00000 0.00006 -0.00003 0.00002 -3.14133 D108 -0.00107 -0.00000 -0.00002 -0.00000 -0.00002 -0.00109 D109 0.00077 -0.00000 -0.00003 0.00002 -0.00002 0.00075 D110 3.14096 -0.00000 0.00000 -0.00001 -0.00000 3.14096 D111 -3.13950 0.00000 0.00004 -0.00002 0.00002 -3.13948 D112 0.00069 0.00000 0.00008 -0.00004 0.00004 0.00073 Item Value Threshold Converged? Maximum Force 0.000149 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.020324 0.000006 NO RMS Displacement 0.003488 0.000004 NO Predicted change in Energy=-1.474941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604062 5.319942 7.275758 2 9 0 -1.121669 7.952435 3.838572 3 9 0 3.880927 9.617517 3.846163 4 8 0 3.105027 5.630952 4.900284 5 1 0 3.261152 5.388354 3.965568 6 7 0 5.288051 7.423363 0.958099 7 7 0 4.378877 6.027658 2.472234 8 7 0 4.962034 7.077023 3.090787 9 7 0 2.044503 7.546076 8.475704 10 7 0 -0.360151 9.392587 15.463919 11 6 0 4.597609 6.281956 1.194481 12 6 0 5.495492 7.898126 2.173718 13 6 0 4.932628 7.179175 4.541521 14 6 0 3.528234 6.934375 5.058406 15 6 0 2.414153 8.012189 4.915674 16 6 0 1.054644 7.523021 4.578372 17 6 0 0.109510 8.381828 4.152387 18 6 0 0.344717 9.812827 4.270021 19 6 0 1.633642 10.188243 4.209284 20 6 0 2.658929 9.352164 4.353962 21 6 0 3.058141 7.587266 6.290272 22 6 0 2.274454 6.927733 7.355195 23 6 0 0.973656 5.537255 8.855230 24 6 0 1.307577 6.770721 9.343808 25 6 0 0.949080 7.317937 10.665900 26 6 0 0.334705 6.521103 11.640956 27 6 0 -0.005575 7.050197 12.875561 28 6 0 0.271886 8.394266 13.152347 29 6 0 0.890410 9.199229 12.189878 30 6 0 1.225093 8.659835 10.956837 31 6 0 -0.078016 8.947693 14.432872 32 1 0 4.246105 5.621572 0.415110 33 1 0 6.007989 8.812401 2.435755 34 1 0 0.823793 6.471011 4.691325 35 1 0 -0.478243 10.449127 4.590111 36 1 0 3.683861 8.380098 6.688012 37 1 0 0.396590 4.754784 9.325783 38 1 0 0.125962 5.475483 11.441983 39 1 0 -0.480190 6.430371 13.627812 40 1 0 1.103562 10.238980 12.411577 41 1 0 1.703923 9.273471 10.203124 42 1 0 5.310439 8.160190 4.819169 43 1 0 5.577426 6.405467 4.967467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.116041 0.000000 3 F 5.951082 5.272430 0.000000 4 O 2.827101 4.937760 4.195938 0.000000 5 H 3.702429 5.079346 4.276002 0.978224 0.000000 6 N 7.609794 7.047095 3.890401 4.849656 4.158660 7 N 5.592344 5.985620 3.875916 2.770469 1.971818 8 N 5.645997 6.191685 2.862428 2.968817 2.551439 9 N 2.567008 5.629633 5.394068 4.192379 5.145612 10 N 9.353638 11.738937 12.369704 11.736598 12.702747 11 C 6.846074 6.518578 4.320997 4.047788 3.203680 12 C 6.915278 6.823599 2.891400 4.276513 3.808143 13 C 4.691711 6.143824 2.745015 2.421948 2.516464 14 C 3.350445 4.913862 2.965329 1.379500 1.912016 15 C 3.670754 3.696722 2.423295 2.479483 2.916268 16 C 3.525806 2.338383 3.593176 2.808491 3.130656 17 C 4.622150 1.341141 3.980488 4.135189 4.350705 18 C 5.550352 2.407798 3.566873 5.050210 5.307941 19 C 5.753650 3.567633 2.346886 4.838529 5.074162 20 C 5.090034 4.064208 1.349648 3.787465 4.028065 21 C 2.868151 4.859526 3.282158 2.400298 3.206349 22 C 1.743768 4.995028 4.704147 2.897944 3.851341 23 C 1.714459 5.948978 7.084597 4.493675 5.400333 24 C 2.543520 6.132316 6.704511 4.926947 5.886667 25 C 3.989241 7.162611 7.771268 6.382504 7.345979 26 C 4.702021 8.065167 9.106166 7.341914 8.292092 27 C 6.078034 9.150239 10.160022 8.677277 9.634375 28 C 6.764647 9.427810 10.056171 9.152002 10.117713 29 C 6.301328 8.680281 8.873316 8.412806 9.369229 30 C 4.984861 7.528439 7.650640 7.027810 7.982854 31 C 8.198429 10.692003 11.322557 10.583136 11.549172 32 H 7.357979 6.779823 5.279494 4.628059 3.691920 33 H 7.417376 7.317066 2.676164 4.962128 4.648606 34 H 2.934804 2.589715 4.467758 2.439957 2.763981 35 H 6.152823 2.685569 4.499710 6.012557 6.323333 36 H 3.746406 5.603153 3.105824 3.329989 4.067052 37 H 2.445403 6.529898 8.112522 5.261971 6.110567 38 H 4.423393 8.093438 9.431473 7.189772 8.107637 39 H 6.776854 9.927608 11.173983 9.469033 10.413568 40 H 7.129100 9.147478 9.025868 9.036554 9.975912 41 H 4.920349 7.087780 6.728200 6.584159 7.511737 42 H 5.276273 6.509742 2.261426 3.356705 3.551236 43 H 4.721672 6.967452 3.801670 2.591746 2.720927 6 7 8 9 10 6 N 0.000000 7 N 2.251043 0.000000 8 N 2.185086 1.350499 0.000000 9 N 8.188410 6.617897 6.142420 0.000000 10 N 15.690725 14.232534 13.666816 7.617553 0.000000 11 C 1.354768 1.321046 2.088280 7.818731 15.423108 12 C 1.321424 2.198771 1.341568 7.193629 14.599705 13 C 3.609275 2.431991 1.454623 4.894250 12.337401 14 C 4.488717 2.869498 2.438781 3.775389 11.377040 15 C 4.926298 3.710648 3.270542 3.609393 10.993986 16 C 5.571179 4.209804 4.204702 4.021138 11.135172 17 C 6.159498 5.156794 5.135806 4.809756 11.366308 18 C 6.412091 5.816699 5.494982 5.071016 11.223938 19 C 5.618672 5.278649 4.691367 5.035097 11.457534 20 C 4.707913 4.189447 3.475078 4.541831 11.512932 21 C 5.781992 4.330605 3.757906 2.409414 9.954884 22 C 7.088741 5.392777 5.042871 1.300295 8.875137 23 C 9.194351 7.251115 7.176827 2.307837 7.766427 24 C 9.305387 7.563304 7.249079 1.377620 6.863764 25 C 10.633870 8.975773 8.575790 2.459463 5.388807 26 C 11.809875 10.033159 9.737895 3.740694 4.831489 27 C 13.045598 11.335706 10.973589 4.879288 3.508862 28 C 13.221356 11.684735 11.178891 5.072729 2.596051 29 C 12.192039 10.800967 10.191925 4.226102 3.510076 30 C 10.863298 9.426728 8.851257 2.840407 4.833602 31 C 14.583819 13.093791 12.551669 6.477458 1.157838 32 H 2.151032 2.101022 3.128920 8.574610 16.183473 33 H 2.152023 3.226473 2.129466 7.334425 14.512852 34 H 5.896911 4.214209 4.478171 4.119153 11.224353 35 H 7.456333 6.901189 6.573863 5.467155 10.925654 36 H 6.026663 4.877479 4.033826 2.564943 9.715746 37 H 10.053151 8.028074 8.069154 3.351054 7.730367 38 H 11.847077 9.942263 9.782382 4.094748 5.635244 39 H 13.956370 12.174549 11.877073 5.844920 3.487180 40 H 12.514783 11.280668 10.571797 4.860884 3.489359 41 H 10.086594 8.800986 8.125578 2.466550 5.652481 42 H 3.930811 3.305087 2.069285 4.941025 12.123741 43 H 4.146672 2.793823 2.086054 5.107863 12.423896 11 12 13 14 15 11 C 0.000000 12 C 2.092153 0.000000 13 C 3.481367 2.537754 0.000000 14 C 4.061912 3.622201 1.516384 0.000000 15 C 4.648491 4.126255 2.678921 1.556674 0.000000 16 C 5.054064 5.064009 3.893372 2.587583 1.483685 17 C 5.770763 5.758289 4.986007 3.821474 2.455731 18 C 6.325590 5.881415 5.297051 4.363693 2.818107 19 C 5.756146 4.929711 4.477519 3.859812 2.417312 20 C 4.813209 3.861836 3.150676 2.664139 1.473420 21 C 5.480956 4.794092 2.595837 1.471308 1.576325 22 C 6.615775 6.177738 3.878901 2.616725 2.673354 23 C 8.507331 8.406147 6.080908 4.784735 4.870362 24 C 8.801973 8.379729 6.030737 4.829365 4.730129 25 C 10.202588 9.650059 7.307252 6.184104 5.974406 26 C 11.285317 10.870074 8.483863 7.327986 7.195613 27 C 12.578836 12.062759 9.688070 8.579576 8.374981 28 C 12.890473 12.168093 9.866371 8.845731 8.519276 29 C 11.964638 11.100590 8.883553 7.933825 7.526281 30 C 10.598668 9.795901 7.556087 6.563014 6.191038 31 C 14.290648 13.507495 11.228225 10.243979 9.882466 32 H 1.080315 3.136299 4.463710 4.878421 5.415365 33 H 3.151679 1.080377 2.873687 4.068718 4.439143 34 H 5.148335 5.495432 4.172105 2.768295 2.225939 35 H 7.393233 6.930517 6.322378 5.350200 3.796131 36 H 5.951136 4.888062 2.758452 2.184021 2.211040 37 H 9.278949 9.329064 7.024420 5.724362 5.842116 38 H 11.209698 10.981884 8.580384 7.379287 7.366370 39 H 13.431076 13.002282 10.602830 9.473975 9.315617 40 H 12.397163 11.383426 9.271566 8.418347 7.928733 41 H 9.923620 8.985484 6.845755 5.938654 5.482006 42 H 4.144183 2.664832 1.087299 2.176260 2.901670 43 H 3.900092 3.168561 1.093536 2.118301 3.548315 16 17 18 19 20 16 C 0.000000 17 C 1.346213 0.000000 18 C 2.417082 1.454963 0.000000 19 C 2.752249 2.364181 1.343858 0.000000 20 C 2.443328 2.735274 2.361109 1.330855 0.000000 21 C 2.636044 3.727775 4.049345 3.622815 2.650194 22 C 3.090801 4.130297 4.643915 4.575841 3.877252 23 C 4.716073 5.563728 6.300810 6.606972 6.136374 24 C 4.831078 5.566137 5.993731 6.176497 5.778283 25 C 6.091897 6.653014 6.891806 7.098956 6.848519 26 C 7.169536 7.719564 8.072559 8.388378 8.155807 27 C 8.378005 8.824978 9.044896 9.361556 9.220427 28 C 8.653602 9.001433 8.995183 9.222316 9.166630 29 C 7.795619 8.116601 7.962312 8.075917 8.034465 30 C 6.481220 6.900895 6.842364 6.930542 6.792139 31 C 10.021167 10.297754 10.208364 10.439851 10.451741 32 H 5.579756 6.220745 6.902737 6.486540 5.652521 33 H 5.548777 6.158268 6.036392 4.916631 3.897058 34 H 1.082947 2.109946 3.402167 3.834845 3.432576 35 H 3.303328 2.193349 1.088393 2.161746 3.331808 36 H 3.478210 4.382395 4.364547 3.690106 2.728220 37 H 5.534807 6.324705 7.151729 7.565140 7.139544 38 H 7.222467 7.847632 8.384357 8.763284 8.466677 39 H 9.243483 9.692245 9.984474 10.358502 10.217399 40 H 8.290834 8.523577 8.187941 8.219560 8.254136 41 H 5.926507 6.320491 6.110651 6.063652 5.927135 42 H 4.309960 5.248179 5.262239 4.243088 2.944099 43 H 4.675027 5.870985 6.283134 5.517035 4.192497 21 22 23 24 25 21 C 0.000000 22 C 1.477569 0.000000 23 C 3.889298 2.423966 0.000000 24 C 3.613213 2.216774 1.368083 0.000000 25 C 4.864854 3.587429 2.539677 1.475091 0.000000 26 C 6.097838 4.721834 3.022662 2.507125 1.401119 27 C 7.282914 5.973941 4.405785 3.778327 2.421911 28 C 7.450003 6.306185 5.207706 4.267730 2.792757 29 C 6.488670 5.518101 4.953470 3.764544 2.421820 30 C 5.127114 4.131968 3.772330 2.485441 1.400542 31 C 8.831092 7.727087 6.621721 5.705931 4.230970 32 H 6.308148 7.332001 9.052715 9.469801 10.900767 33 H 5.005982 6.456945 8.790947 8.601367 9.775544 34 H 2.965631 3.067444 4.269948 4.687160 6.035605 35 H 4.856624 5.255782 6.665263 6.270363 6.982607 36 H 1.085497 2.130945 4.485956 3.910252 4.942753 37 H 4.931647 3.483002 1.080133 2.212290 2.944642 38 H 6.292649 4.840133 2.722810 2.734263 2.162052 39 H 8.227861 6.868854 5.068418 4.654529 3.406393 40 H 6.951427 6.156488 5.896668 4.634830 3.406427 41 H 4.470750 3.733456 4.038492 2.675681 2.146639 42 H 2.750496 4.143378 6.478986 6.198862 7.342691 43 H 3.081113 4.108969 6.087954 6.125143 7.397724 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407694 1.400042 0.000000 29 C 2.789710 2.427198 1.398886 0.000000 30 C 2.415571 2.790516 2.408193 1.386849 0.000000 31 C 3.722025 2.455801 1.438213 2.456041 3.723409 32 H 11.921737 13.243133 13.627892 12.755606 11.379172 33 H 11.053140 12.176118 12.162362 11.021895 9.772830 34 H 6.966999 8.246515 8.694389 7.979718 6.648957 35 H 8.112007 8.967988 8.837252 7.822526 6.829210 36 H 6.261339 7.325731 7.309542 6.224539 4.934234 37 H 2.912686 4.246360 5.282421 5.310366 4.312329 38 H 1.084659 2.133582 3.386138 3.874276 3.403462 39 H 2.149392 1.084124 2.156054 3.407752 3.874611 40 H 3.873965 3.407904 2.154854 1.084282 2.150520 41 H 3.393765 3.873919 3.394355 2.148140 1.083471 42 H 8.601239 9.715840 9.740825 8.656998 7.389903 43 H 8.487340 9.701728 9.954714 9.051875 7.739349 31 32 33 34 35 31 C 0.000000 32 H 15.041900 0.000000 33 H 13.453199 4.167569 0.000000 34 H 10.091825 5.542543 6.119280 0.000000 35 H 9.964658 7.940742 7.027896 4.186997 0.000000 36 H 8.628832 6.875673 4.865197 3.976350 5.099527 37 H 6.624809 9.745265 9.768549 4.960458 7.457712 38 H 4.587294 11.772376 11.262566 6.859258 8.488248 39 H 2.673346 14.055871 13.154188 9.031214 9.890927 40 H 2.673796 13.232961 11.207388 8.595240 7.982581 41 H 4.601326 10.751943 8.892109 6.245665 6.135954 42 H 11.048932 5.193565 2.567609 4.795796 6.229007 43 H 11.315513 4.807376 3.519699 4.762098 7.291413 36 37 38 39 40 36 H 0.000000 37 H 5.559397 0.000000 38 H 6.610271 2.251877 0.000000 39 H 8.324757 4.699339 2.461113 0.000000 40 H 6.547716 6.332325 4.958500 4.300349 0.000000 41 H 4.132104 4.785121 4.295281 4.958029 2.483929 42 H 2.487305 7.486807 8.828823 10.682502 8.925460 43 H 3.231877 6.968553 8.514851 10.568676 9.493474 41 42 43 41 H 0.000000 42 H 6.575206 0.000000 43 H 7.116290 1.781103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267337 0.0637305 0.0618078 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5818019288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.004260 -0.001433 0.000930 Rot= 1.000000 0.000025 0.000033 -0.000106 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1853 687. Error on total polarization charges = 0.00855 SCF Done: E(RM062X) = -1754.22023159 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021426 -0.000094283 0.000016079 2 9 -0.000004027 -0.000026354 -0.000001400 3 9 -0.000018904 -0.000008329 0.000058290 4 8 0.000016103 -0.000135738 -0.000232154 5 1 -0.000037320 0.000046052 0.000229892 6 7 0.000098678 0.000071359 -0.000169874 7 7 0.000056204 -0.000018678 -0.000004354 8 7 -0.000000007 0.000036598 -0.000085559 9 7 0.000020915 0.000056384 0.000013880 10 7 -0.000008017 0.000046470 0.000081313 11 6 -0.000078776 -0.000034431 0.000101926 12 6 -0.000068321 -0.000008861 0.000064274 13 6 0.000032666 -0.000009496 0.000013899 14 6 0.000087524 0.000124367 0.000007580 15 6 -0.000074771 -0.000056163 0.000148699 16 6 0.000032838 0.000078462 0.000012137 17 6 -0.000023695 -0.000036808 -0.000063652 18 6 -0.000059148 0.000080081 0.000059537 19 6 0.000063739 -0.000062671 -0.000117622 20 6 0.000001659 0.000061736 -0.000002888 21 6 -0.000024547 -0.000006683 -0.000102556 22 6 -0.000009884 0.000042130 0.000019865 23 6 -0.000005779 -0.000012509 -0.000038631 24 6 -0.000001365 -0.000027341 0.000018656 25 6 0.000004256 0.000024027 -0.000016075 26 6 -0.000003190 -0.000076284 -0.000039170 27 6 -0.000043416 -0.000004070 0.000108693 28 6 0.000016248 -0.000013986 -0.000025389 29 6 0.000015174 0.000094974 0.000029031 30 6 0.000006143 -0.000006714 -0.000008942 31 6 0.000005278 -0.000086370 -0.000116189 32 1 0.000002720 0.000010540 0.000021036 33 1 -0.000000700 -0.000031564 0.000023870 34 1 0.000006123 0.000010337 0.000007098 35 1 0.000020769 -0.000021167 0.000029236 36 1 0.000004140 -0.000017425 -0.000023016 37 1 0.000014538 0.000019399 -0.000015578 38 1 0.000003181 0.000034316 0.000019876 39 1 0.000011531 -0.000002174 -0.000026613 40 1 0.000001057 -0.000025424 -0.000015241 41 1 -0.000008390 0.000000162 0.000021514 42 1 0.000012053 -0.000031449 0.000010065 43 1 -0.000041851 0.000017579 -0.000011544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232154 RMS 0.000057709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237589 RMS 0.000029225 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -1.44D-06 DEPred=-1.47D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.0454D-01 5.2266D-02 Trust test= 9.73D-01 RLast= 1.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00259 0.00896 0.01050 0.01103 0.01141 Eigenvalues --- 0.01442 0.01552 0.01586 0.01613 0.01708 Eigenvalues --- 0.01787 0.01803 0.01849 0.01914 0.02058 Eigenvalues --- 0.02091 0.02100 0.02136 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02213 0.02213 Eigenvalues --- 0.02330 0.02354 0.02382 0.02493 0.02516 Eigenvalues --- 0.02524 0.02597 0.02629 0.02841 0.02931 Eigenvalues --- 0.03481 0.04716 0.05714 0.05809 0.06809 Eigenvalues --- 0.07364 0.09157 0.09317 0.11386 0.12693 Eigenvalues --- 0.13573 0.15676 0.15825 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16019 0.16123 Eigenvalues --- 0.16430 0.17893 0.18071 0.20491 0.21105 Eigenvalues --- 0.22016 0.22427 0.23019 0.23105 0.23318 Eigenvalues --- 0.23890 0.24204 0.24401 0.24596 0.24636 Eigenvalues --- 0.24995 0.25009 0.25141 0.25806 0.26349 Eigenvalues --- 0.29472 0.30101 0.30270 0.31394 0.33192 Eigenvalues --- 0.33347 0.33653 0.34237 0.34384 0.35011 Eigenvalues --- 0.35038 0.35130 0.35228 0.35286 0.35376 Eigenvalues --- 0.35396 0.35438 0.35546 0.35606 0.35682 Eigenvalues --- 0.35916 0.35958 0.36759 0.39795 0.41857 Eigenvalues --- 0.42492 0.43195 0.44754 0.45818 0.46201 Eigenvalues --- 0.46638 0.47830 0.47916 0.48392 0.49266 Eigenvalues --- 0.50072 0.51463 0.52012 0.54059 0.54703 Eigenvalues --- 0.55128 0.56790 0.57853 0.59611 0.61175 Eigenvalues --- 0.63527 0.66000 1.30073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.22955148D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10412 0.40508 -0.42245 -0.11738 -0.06668 RFO-DIIS coefs: 0.04372 0.01544 0.03890 -0.00076 Iteration 1 RMS(Cart)= 0.00101745 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00007 0.00004 0.00015 0.00018 3.29543 R2 3.23986 -0.00003 0.00008 -0.00011 -0.00003 3.23983 R3 2.53439 0.00001 -0.00045 0.00026 -0.00018 2.53421 R4 2.55047 -0.00004 0.00040 -0.00027 0.00013 2.55060 R5 1.84858 -0.00024 0.00046 -0.00057 -0.00011 1.84847 R6 2.60688 0.00009 0.00014 0.00004 0.00018 2.60706 R7 2.56014 0.00010 -0.00012 0.00020 0.00008 2.56023 R8 2.49713 0.00007 -0.00027 0.00022 -0.00005 2.49708 R9 2.55207 -0.00005 0.00044 -0.00034 0.00010 2.55218 R10 2.49642 -0.00004 -0.00006 -0.00001 -0.00006 2.49635 R11 2.53520 -0.00004 0.00023 -0.00017 0.00006 2.53526 R12 2.74884 0.00004 -0.00012 0.00011 -0.00001 2.74883 R13 2.45720 0.00003 -0.00018 0.00014 -0.00004 2.45716 R14 2.60333 0.00003 0.00022 -0.00009 0.00012 2.60345 R15 2.18800 0.00009 -0.00004 0.00007 0.00003 2.18803 R16 2.04150 -0.00002 0.00004 -0.00007 -0.00003 2.04147 R17 2.04162 -0.00002 0.00003 -0.00006 -0.00003 2.04159 R18 2.86555 0.00002 0.00032 -0.00016 0.00016 2.86571 R19 2.05470 -0.00002 0.00001 -0.00006 -0.00005 2.05465 R20 2.06648 -0.00004 -0.00003 -0.00007 -0.00009 2.06639 R21 2.94169 0.00003 -0.00032 0.00037 0.00005 2.94174 R22 2.78037 -0.00002 -0.00013 0.00004 -0.00009 2.78028 R23 2.80376 -0.00004 -0.00011 -0.00005 -0.00017 2.80359 R24 2.78436 0.00001 0.00009 -0.00006 0.00003 2.78439 R25 2.97882 -0.00006 -0.00002 -0.00014 -0.00016 2.97866 R26 2.54397 0.00000 0.00017 -0.00009 0.00008 2.54405 R27 2.04647 -0.00001 0.00003 -0.00004 -0.00001 2.04647 R28 2.74948 0.00004 -0.00006 0.00004 -0.00002 2.74947 R29 2.53952 0.00005 -0.00005 0.00013 0.00008 2.53960 R30 2.05676 -0.00002 0.00011 -0.00010 0.00002 2.05678 R31 2.51495 -0.00003 -0.00016 0.00011 -0.00005 2.51490 R32 2.79220 0.00002 0.00000 0.00007 0.00007 2.79227 R33 2.05129 -0.00002 0.00001 -0.00004 -0.00003 2.05126 R34 2.58530 0.00002 -0.00004 0.00005 0.00001 2.58531 R35 2.04116 -0.00003 0.00007 -0.00009 -0.00003 2.04113 R36 2.78752 0.00001 -0.00007 0.00007 -0.00000 2.78752 R37 2.64773 0.00004 -0.00001 0.00006 0.00005 2.64778 R38 2.64664 0.00002 0.00025 -0.00010 0.00015 2.64679 R39 2.61847 0.00004 -0.00021 0.00017 -0.00004 2.61843 R40 2.04971 -0.00004 0.00007 -0.00011 -0.00004 2.04966 R41 2.64570 -0.00000 0.00014 -0.00008 0.00007 2.64576 R42 2.04870 -0.00002 0.00007 -0.00008 -0.00001 2.04868 R43 2.64351 0.00002 0.00007 -0.00001 0.00006 2.64357 R44 2.71783 -0.00004 -0.00013 -0.00000 -0.00014 2.71769 R45 2.62076 0.00001 -0.00025 0.00014 -0.00011 2.62066 R46 2.04900 -0.00003 0.00010 -0.00010 -0.00001 2.04899 R47 2.04746 -0.00002 -0.00003 -0.00002 -0.00005 2.04742 A1 1.55332 -0.00002 0.00022 -0.00020 0.00002 1.55334 A2 1.87013 0.00002 -0.00036 0.00031 -0.00005 1.87008 A3 1.79486 -0.00011 0.00076 -0.00071 0.00006 1.79492 A4 1.79460 -0.00000 0.00040 -0.00036 0.00005 1.79465 A5 1.91154 0.00002 -0.00024 0.00020 -0.00005 1.91149 A6 2.09744 -0.00003 -0.00021 -0.00000 -0.00021 2.09723 A7 2.27419 0.00001 0.00046 -0.00020 0.00026 2.27445 A8 1.94978 -0.00003 0.00014 -0.00015 -0.00001 1.94977 A9 1.99910 0.00005 -0.00062 0.00057 -0.00005 1.99905 A10 2.15911 -0.00001 0.00036 -0.00027 0.00009 2.15921 A11 2.12497 -0.00003 0.00027 -0.00031 -0.00004 2.12493 A12 1.92466 0.00004 -0.00030 0.00029 -0.00001 1.92465 A13 2.21634 0.00001 0.00015 -0.00003 0.00012 2.21646 A14 2.14216 -0.00005 0.00015 -0.00026 -0.00011 2.14205 A15 1.92553 0.00002 -0.00018 0.00004 -0.00014 1.92539 A16 1.88705 -0.00000 0.00007 0.00010 0.00018 1.88723 A17 1.90378 -0.00000 0.00008 -0.00006 0.00002 1.90380 A18 1.96106 0.00000 0.00018 0.00002 0.00020 1.96126 A19 1.87455 -0.00002 -0.00028 -0.00001 -0.00029 1.87426 A20 1.91136 0.00000 0.00012 -0.00010 0.00002 1.91138 A21 1.97968 -0.00002 -0.00032 0.00004 -0.00027 1.97941 A22 2.00880 -0.00001 -0.00013 0.00004 -0.00009 2.00870 A23 2.00119 -0.00001 -0.00001 0.00004 0.00003 2.00122 A24 2.11741 0.00004 0.00026 -0.00001 0.00025 2.11766 A25 2.10559 0.00003 0.00032 -0.00004 0.00028 2.10588 A26 2.03571 0.00003 -0.00032 0.00008 -0.00024 2.03548 A27 2.14806 -0.00002 -0.00009 -0.00008 -0.00017 2.14790 A28 1.94485 -0.00002 0.00022 -0.00012 0.00010 1.94495 A29 2.07569 0.00001 -0.00008 0.00022 0.00014 2.07583 A30 2.10566 0.00001 0.00010 0.00001 0.00011 2.10577 A31 2.10008 0.00005 0.00015 0.00007 0.00022 2.10031 A32 2.08506 -0.00003 -0.00005 -0.00007 -0.00012 2.08494 A33 2.09794 -0.00002 -0.00010 -0.00000 -0.00010 2.09783 A34 2.11098 -0.00002 0.00039 -0.00028 0.00011 2.11109 A35 2.07398 0.00005 0.00001 0.00010 0.00011 2.07409 A36 2.08100 -0.00003 -0.00036 0.00009 -0.00027 2.08073 A37 2.01103 -0.00003 0.00029 -0.00018 0.00011 2.01114 A38 2.06751 0.00001 -0.00025 0.00012 -0.00014 2.06737 A39 2.18363 0.00001 0.00007 -0.00005 0.00002 2.18365 A40 2.16336 0.00002 -0.00004 -0.00005 -0.00009 2.16328 A41 2.06310 -0.00003 -0.00018 -0.00001 -0.00018 2.06291 A42 2.13307 0.00002 0.00014 -0.00011 0.00003 2.13311 A43 2.07692 0.00001 0.00007 0.00014 0.00020 2.07712 A44 2.18319 0.00001 -0.00021 0.00026 0.00006 2.18324 A45 2.03389 -0.00003 0.00010 -0.00021 -0.00011 2.03378 A46 2.13191 -0.00002 -0.00010 -0.00000 -0.00011 2.13181 A47 1.93706 -0.00001 0.00024 -0.00019 0.00005 1.93711 A48 1.94730 0.00001 0.00005 -0.00002 0.00004 1.94733 A49 1.99295 0.00002 -0.00020 0.00017 -0.00003 1.99292 A50 2.19276 -0.00002 -0.00017 0.00009 -0.00008 2.19268 A51 2.09741 -0.00000 0.00037 -0.00026 0.00011 2.09752 A52 1.93215 0.00003 -0.00023 0.00021 -0.00001 1.93214 A53 2.10130 -0.00002 0.00047 -0.00031 0.00016 2.10146 A54 2.24973 -0.00001 -0.00024 0.00010 -0.00015 2.24958 A55 1.99650 0.00001 0.00007 -0.00003 0.00003 1.99654 A56 2.07831 0.00000 0.00001 0.00000 0.00001 2.07832 A57 2.20835 -0.00001 -0.00007 0.00003 -0.00004 2.20831 A58 2.11685 -0.00002 -0.00003 -0.00003 -0.00006 2.11680 A59 2.08717 0.00001 -0.00002 0.00004 0.00002 2.08718 A60 2.07916 0.00000 0.00005 -0.00001 0.00004 2.07920 A61 2.10666 -0.00001 -0.00003 0.00000 -0.00002 2.10664 A62 2.10014 0.00002 -0.00006 0.00010 0.00004 2.10018 A63 2.07634 -0.00001 0.00009 -0.00010 -0.00001 2.07633 A64 2.08755 -0.00003 0.00007 -0.00011 -0.00004 2.08751 A65 2.10302 -0.00000 0.00005 -0.00006 -0.00001 2.10301 A66 2.09261 0.00003 -0.00012 0.00017 0.00005 2.09266 A67 2.09906 0.00005 -0.00011 0.00019 0.00009 2.09914 A68 2.09119 -0.00003 0.00001 -0.00007 -0.00006 2.09113 A69 2.09293 -0.00002 0.00009 -0.00012 -0.00003 2.09291 A70 2.08819 -0.00003 0.00013 -0.00017 -0.00004 2.08815 A71 2.09214 0.00003 -0.00016 0.00019 0.00003 2.09217 A72 2.10286 0.00000 0.00003 -0.00002 0.00001 2.10287 A73 2.10573 0.00001 -0.00011 0.00010 -0.00001 2.10571 A74 2.07743 0.00001 -0.00007 0.00008 0.00002 2.07744 A75 2.10003 -0.00002 0.00018 -0.00018 -0.00000 2.10003 A76 3.14092 0.00004 -0.00021 0.00026 0.00005 3.14097 A77 3.14140 0.00001 0.00003 0.00044 0.00047 3.14187 D1 0.00938 0.00001 0.00011 0.00016 0.00027 0.00965 D2 3.13861 0.00001 -0.00016 0.00026 0.00010 3.13870 D3 -0.01065 -0.00001 -0.00006 -0.00020 -0.00026 -0.01091 D4 3.12641 -0.00000 -0.00001 -0.00012 -0.00013 3.12628 D5 -0.89164 0.00000 -0.00086 0.00040 -0.00046 -0.89210 D6 1.65555 0.00002 -0.00104 0.00050 -0.00054 1.65501 D7 2.87638 -0.00001 -0.00098 0.00036 -0.00062 2.87576 D8 -0.00675 -0.00002 -0.00019 -0.00021 -0.00040 -0.00716 D9 3.13429 -0.00000 0.00011 -0.00010 0.00002 3.13431 D10 0.00585 0.00002 0.00004 0.00012 0.00016 0.00601 D11 -3.12849 -0.00001 0.00038 -0.00045 -0.00007 -3.12856 D12 -0.00080 -0.00001 -0.00021 -0.00013 -0.00034 -0.00114 D13 3.13421 -0.00000 0.00053 -0.00025 0.00028 3.13449 D14 0.00478 0.00002 0.00025 0.00021 0.00047 0.00524 D15 -3.13628 0.00000 -0.00005 0.00010 0.00006 -3.13623 D16 -0.00338 -0.00000 0.00011 0.00000 0.00011 -0.00327 D17 3.13133 0.00002 -0.00021 0.00054 0.00033 3.13166 D18 -3.13752 -0.00001 -0.00073 0.00014 -0.00059 -3.13811 D19 -0.00281 0.00001 -0.00105 0.00068 -0.00037 -0.00318 D20 -0.83548 -0.00000 -0.00057 0.00011 -0.00046 -0.83594 D21 -2.98633 -0.00002 -0.00073 -0.00000 -0.00074 -2.98706 D22 1.21964 -0.00002 -0.00097 0.00009 -0.00088 1.21876 D23 2.29799 0.00001 0.00035 -0.00004 0.00031 2.29829 D24 0.14714 -0.00001 0.00019 -0.00016 0.00003 0.14717 D25 -1.93008 -0.00001 -0.00005 -0.00007 -0.00011 -1.93019 D26 -0.00529 -0.00001 -0.00012 -0.00008 -0.00020 -0.00549 D27 -3.13526 -0.00000 0.00014 -0.00017 -0.00004 -3.13529 D28 -0.00328 -0.00000 0.00007 -0.00008 -0.00001 -0.00329 D29 -3.13770 0.00000 -0.00007 0.00016 0.00008 -3.13762 D30 1.19902 0.00000 0.00061 0.00001 0.00063 1.19965 D31 -1.30698 -0.00001 0.00097 -0.00012 0.00085 -1.30613 D32 -2.61036 -0.00000 0.00059 0.00010 0.00068 -2.60968 D33 -2.97702 0.00002 0.00071 0.00019 0.00089 -2.97613 D34 0.80015 0.00001 0.00106 0.00005 0.00112 0.80128 D35 -0.50323 0.00001 0.00069 0.00027 0.00095 -0.50227 D36 -0.87402 0.00000 0.00078 0.00007 0.00085 -0.87317 D37 2.90316 -0.00000 0.00114 -0.00006 0.00108 2.90424 D38 1.59978 0.00000 0.00076 0.00015 0.00091 1.60069 D39 -0.03972 -0.00002 -0.00001 -0.00024 -0.00025 -0.03997 D40 -2.56238 0.00000 0.00025 0.00002 0.00027 -2.56211 D41 2.45650 -0.00002 -0.00043 -0.00010 -0.00053 2.45597 D42 -0.06616 0.00000 -0.00017 0.00016 -0.00002 -0.06618 D43 0.07280 0.00000 0.00000 0.00003 0.00003 0.07283 D44 2.66524 -0.00001 -0.00008 0.00009 0.00000 2.66524 D45 -2.39338 0.00001 0.00013 -0.00005 0.00008 -2.39330 D46 0.19906 0.00000 0.00004 0.00001 0.00005 0.19911 D47 -2.88758 0.00002 0.00112 0.00028 0.00140 -2.88618 D48 0.26952 0.00002 0.00147 -0.00009 0.00137 0.27089 D49 -0.29549 -0.00000 0.00081 0.00006 0.00087 -0.29463 D50 2.86161 -0.00000 0.00115 -0.00032 0.00084 2.86245 D51 2.27740 0.00001 0.00125 0.00022 0.00146 2.27886 D52 -0.84869 0.00000 0.00160 -0.00016 0.00144 -0.84725 D53 0.09226 -0.00002 -0.00176 -0.00035 -0.00211 0.09015 D54 3.08508 -0.00002 -0.00153 -0.00022 -0.00175 3.08333 D55 -2.45844 -0.00002 -0.00135 -0.00017 -0.00152 -2.45995 D56 0.53438 -0.00001 -0.00112 -0.00003 -0.00116 0.53323 D57 1.26296 -0.00003 -0.00173 -0.00041 -0.00214 1.26082 D58 -2.02741 -0.00002 -0.00151 -0.00027 -0.00178 -2.02919 D59 -0.19679 -0.00000 -0.00010 -0.00042 -0.00052 -0.19731 D60 -2.55169 0.00000 -0.00038 -0.00014 -0.00052 -2.55220 D61 2.32278 -0.00000 0.00042 -0.00028 0.00013 2.32291 D62 -0.03212 0.00000 0.00014 -0.00000 0.00014 -0.03198 D63 3.13651 0.00000 -0.00057 0.00033 -0.00023 3.13628 D64 -0.20571 -0.00000 -0.00039 -0.00014 -0.00053 -0.20624 D65 -0.02070 0.00000 -0.00092 0.00071 -0.00021 -0.02091 D66 2.92026 -0.00000 -0.00073 0.00023 -0.00050 2.91976 D67 -2.82792 0.00000 0.00051 -0.00033 0.00018 -2.82773 D68 0.52118 0.00001 -0.00003 0.00021 0.00018 0.52136 D69 0.51003 0.00001 0.00029 0.00018 0.00047 0.51049 D70 -2.42407 0.00002 -0.00025 0.00072 0.00047 -2.42360 D71 -0.27336 -0.00004 -0.00072 -0.00017 -0.00088 -0.27425 D72 2.64497 -0.00004 -0.00018 -0.00073 -0.00090 2.64406 D73 2.72789 0.00003 0.00133 0.00026 0.00158 2.72948 D74 -0.25869 0.00003 0.00112 0.00011 0.00123 -0.25746 D75 -0.13078 -0.00001 0.00089 -0.00005 0.00084 -0.12994 D76 2.99776 -0.00001 0.00060 0.00005 0.00065 2.99841 D77 1.18603 0.00002 0.00060 0.00030 0.00090 1.18693 D78 -1.96862 0.00002 0.00032 0.00040 0.00072 -1.96790 D79 -2.74628 0.00001 0.00096 -0.00005 0.00090 -2.74538 D80 0.38227 0.00001 0.00067 0.00005 0.00072 0.38298 D81 0.01028 0.00001 0.00001 0.00020 0.00021 0.01049 D82 -3.13911 0.00000 0.00017 -0.00006 0.00011 -3.13900 D83 -3.12629 0.00000 -0.00005 0.00012 0.00007 -3.12622 D84 0.00750 -0.00000 0.00011 -0.00014 -0.00003 0.00747 D85 -3.01383 -0.00000 0.00004 -0.00013 -0.00008 -3.01392 D86 0.12866 -0.00000 0.00014 -0.00024 -0.00010 0.12856 D87 0.13589 0.00000 -0.00012 0.00014 0.00002 0.13591 D88 -3.00480 0.00000 -0.00003 0.00003 0.00000 -3.00480 D89 -3.13346 -0.00000 0.00006 -0.00005 0.00001 -3.13345 D90 0.01742 -0.00000 -0.00000 -0.00002 -0.00002 0.01739 D91 0.00723 0.00000 -0.00004 0.00006 0.00002 0.00726 D92 -3.12507 0.00000 -0.00010 0.00009 -0.00001 -3.12508 D93 3.13499 0.00000 -0.00006 0.00005 -0.00001 3.13498 D94 -0.00524 0.00000 -0.00008 0.00008 -0.00001 -0.00525 D95 -0.00573 -0.00000 0.00003 -0.00005 -0.00002 -0.00575 D96 3.13724 -0.00000 0.00001 -0.00003 -0.00002 3.13721 D97 -0.00373 -0.00000 0.00004 -0.00005 -0.00000 -0.00373 D98 -3.14081 -0.00000 -0.00002 -0.00000 -0.00002 -3.14083 D99 3.12870 -0.00000 0.00010 -0.00007 0.00003 3.12873 D100 -0.00838 -0.00000 0.00004 -0.00003 0.00001 -0.00836 D101 -0.00135 -0.00000 -0.00004 0.00002 -0.00002 -0.00137 D102 -3.14038 -0.00000 -0.00004 0.00002 -0.00002 -3.14040 D103 3.13575 -0.00000 0.00002 -0.00002 -0.00000 3.13575 D104 -0.00327 -0.00000 0.00002 -0.00003 -0.00000 -0.00328 D105 0.00283 0.00000 0.00004 -0.00002 0.00002 0.00286 D106 -3.14011 0.00000 -0.00002 0.00003 0.00001 -3.14010 D107 -3.14133 0.00000 0.00003 -0.00001 0.00002 -3.14131 D108 -0.00109 0.00000 -0.00003 0.00004 0.00001 -0.00107 D109 0.00075 0.00000 -0.00003 0.00003 -0.00000 0.00075 D110 3.14096 -0.00000 -0.00001 0.00001 -0.00000 3.14096 D111 -3.13948 -0.00000 0.00003 -0.00002 0.00001 -3.13947 D112 0.00073 -0.00000 0.00005 -0.00004 0.00001 0.00073 Item Value Threshold Converged? Maximum Force 0.000238 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.005267 0.000006 NO RMS Displacement 0.001017 0.000004 NO Predicted change in Energy=-5.106157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.605484 5.319464 7.276575 2 9 0 -1.120801 7.951788 3.837714 3 9 0 3.882255 9.617783 3.848508 4 8 0 3.105027 5.630932 4.900331 5 1 0 3.260409 5.388715 3.965452 6 7 0 5.286771 7.424078 0.957642 7 7 0 4.377478 6.028437 2.471723 8 7 0 4.961357 7.077416 3.090368 9 7 0 2.044981 7.546082 8.476054 10 7 0 -0.361329 9.392762 15.463588 11 6 0 4.595554 6.283074 1.193960 12 6 0 5.494951 7.898443 2.173259 13 6 0 4.932937 7.178602 4.541183 14 6 0 3.528563 6.934330 5.058620 15 6 0 2.414539 8.012309 4.916373 16 6 0 1.055162 7.523072 4.579026 17 6 0 0.110117 8.381426 4.151799 18 6 0 0.345297 9.812472 4.268812 19 6 0 1.634235 10.188013 4.208215 20 6 0 2.659480 9.352207 4.354506 21 6 0 3.058863 7.587117 6.290632 22 6 0 2.275239 6.927641 7.355688 23 6 0 0.974546 5.536986 8.855789 24 6 0 1.308103 6.770618 9.344204 25 6 0 0.949181 7.317952 10.666132 26 6 0 0.334775 6.521041 11.641145 27 6 0 -0.005930 7.050198 12.875580 28 6 0 0.271145 8.394417 13.152210 29 6 0 0.889723 9.199475 12.189808 30 6 0 1.224820 8.660030 10.956964 31 6 0 -0.079218 8.947874 14.432514 32 1 0 4.243318 5.623076 0.414612 33 1 0 6.008216 8.812228 2.435432 34 1 0 0.824219 6.471189 4.692926 35 1 0 -0.477831 10.448810 4.588420 36 1 0 3.684898 8.379723 6.688280 37 1 0 0.397556 4.754572 9.326500 38 1 0 0.126326 5.475369 11.442266 39 1 0 -0.480571 6.430346 13.627781 40 1 0 1.102557 10.239303 12.411436 41 1 0 1.703673 9.273674 10.203308 42 1 0 5.311801 8.159006 4.819452 43 1 0 5.577124 6.403949 4.966212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.117375 0.000000 3 F 5.950704 5.273161 0.000000 4 O 2.827044 4.936917 4.195878 0.000000 5 H 3.702311 5.077467 4.276142 0.978167 0.000000 6 N 7.609875 7.044876 3.891287 4.849760 4.158819 7 N 5.592244 5.983000 3.876105 2.770429 1.971881 8 N 5.645937 6.189968 2.862290 2.968879 2.551609 9 N 2.567049 5.630362 5.392745 4.192528 5.145583 10 N 9.353465 11.739427 12.368052 11.736669 12.702618 11 C 6.845967 6.515425 4.321540 4.047733 3.203695 12 C 6.915411 6.822128 2.891951 4.276711 3.808394 13 C 4.691557 6.143324 2.744693 2.421884 2.516447 14 C 3.350425 4.913494 2.964860 1.379595 1.912027 15 C 3.671040 3.696728 2.423237 2.479513 2.915989 16 C 3.526403 2.338409 3.593595 2.808092 3.129708 17 C 4.623414 1.341044 3.981154 4.134610 4.349182 18 C 5.551741 2.407786 3.567159 5.049772 5.306556 19 C 5.754861 3.567661 2.346943 4.838309 5.073129 20 C 5.090424 4.064330 1.349719 3.787390 4.027624 21 C 2.868212 4.859978 3.281090 2.400360 3.206252 22 C 1.743865 4.995808 4.703156 2.898065 3.851305 23 C 1.714443 5.950027 7.083822 4.493709 5.400236 24 C 2.543497 6.133202 6.703379 4.927051 5.886606 25 C 3.989209 7.163369 7.769951 6.382646 7.345940 26 C 4.701911 8.065933 9.104923 7.342014 8.292030 27 C 6.077908 9.150892 10.158667 8.677383 9.634307 28 C 6.764531 9.428322 10.054631 9.152117 10.117631 29 C 6.301322 8.680806 8.871725 8.412998 9.369208 30 C 4.984933 7.529094 7.649143 7.028045 7.982879 31 C 8.198234 10.692374 11.320919 10.583196 11.549030 32 H 7.357777 6.776009 5.280123 4.627898 3.691815 33 H 7.417554 7.316395 2.676829 4.962345 4.648854 34 H 2.934635 2.589723 4.468297 2.439495 2.763330 35 H 6.154394 2.685533 4.499825 6.012163 6.321953 36 H 3.746364 5.603891 3.104198 3.329995 4.066954 37 H 2.445482 6.531031 8.111864 5.262070 6.110556 38 H 4.423257 8.094269 9.430364 7.189839 8.107573 39 H 6.776689 9.928247 11.172654 9.469106 10.413479 40 H 7.129135 9.147937 9.024231 9.036796 9.975930 41 H 4.920487 7.088429 6.726672 6.584446 7.511803 42 H 5.276101 6.510386 2.261497 3.356717 3.551343 43 H 4.720996 6.966456 3.801391 2.590976 2.720181 6 7 8 9 10 6 N 0.000000 7 N 2.251015 0.000000 8 N 2.185084 1.350553 0.000000 9 N 8.188444 6.617838 6.142517 0.000000 10 N 15.690737 14.232482 13.667055 7.617492 0.000000 11 C 1.354813 1.321013 2.088338 7.818536 15.422812 12 C 1.321396 2.198806 1.341602 7.193863 14.600063 13 C 3.609325 2.431888 1.454617 4.894746 12.338180 14 C 4.488783 2.869379 2.438727 3.775461 11.377104 15 C 4.926184 3.710147 3.270260 3.609054 10.993400 16 C 5.570524 4.208615 4.203935 4.020833 11.134446 17 C 6.157670 5.154569 5.134356 4.810476 11.366690 18 C 6.409870 5.814372 5.493384 5.072114 11.224905 19 C 5.616635 5.276633 4.689897 5.036165 11.458539 20 C 4.707338 4.188536 3.474386 4.541680 11.512543 21 C 5.781950 4.330392 3.757788 2.409504 9.954958 22 C 7.088778 5.392689 5.042878 1.300273 8.875041 23 C 9.194408 7.251053 7.176884 2.307921 7.766247 24 C 9.305441 7.563260 7.249197 1.377686 6.863636 25 C 10.633942 8.975768 8.575990 2.459525 5.388679 26 C 11.809953 10.033165 9.738101 3.740764 4.831399 27 C 13.045679 11.335718 10.973835 4.879341 3.508803 28 C 13.221405 11.684717 11.179143 5.072730 2.595995 29 C 12.192113 10.800976 10.192210 4.226144 3.510004 30 C 10.863400 9.426762 8.851537 2.840503 4.833470 31 C 14.583825 13.093730 12.551903 6.477395 1.157854 32 H 2.151113 2.100957 3.128955 8.574234 16.182861 33 H 2.152047 3.226471 2.129419 7.334812 14.513475 34 H 5.897009 4.213718 4.477903 4.117974 11.222668 35 H 7.454005 6.898849 6.572307 5.468465 10.926944 36 H 6.026564 4.877250 4.033649 2.565233 9.716184 37 H 10.053281 8.028105 8.069276 3.351089 7.729979 38 H 11.847152 9.942275 9.782550 4.094815 5.635141 39 H 13.956439 12.174556 11.877305 5.844962 3.487165 40 H 12.514893 11.280709 10.572142 4.860950 3.489302 41 H 10.086721 8.801034 8.125883 2.466672 5.652341 42 H 3.931199 3.305165 2.069391 4.941510 12.124528 43 H 4.146517 2.793319 2.086029 5.108766 12.425504 11 12 13 14 15 11 C 0.000000 12 C 2.092214 0.000000 13 C 3.481336 2.537931 0.000000 14 C 4.061798 3.622362 1.516468 0.000000 15 C 4.647950 4.126327 2.679210 1.556703 0.000000 16 C 5.052786 5.063629 3.893228 2.587342 1.483597 17 C 5.768105 5.757110 4.985779 3.821281 2.455846 18 C 6.322661 5.879947 5.296970 4.363563 2.818099 19 C 5.753581 4.928316 4.477595 3.859809 2.417447 20 C 4.812174 3.861497 3.150875 2.664060 1.473438 21 C 5.480695 4.794185 2.596076 1.471259 1.576239 22 C 6.615604 6.177909 3.879146 2.616751 2.673231 23 C 8.507171 8.406351 6.081084 4.784774 4.870297 24 C 8.801790 8.379984 6.031159 4.829438 4.729871 25 C 10.202404 9.650382 7.307854 6.184219 5.974038 26 C 11.285147 10.870396 8.484394 7.328078 7.195266 27 C 12.578648 12.063121 9.688708 8.579681 8.374563 28 C 12.890229 12.168462 9.867132 8.845836 8.518752 29 C 11.964416 11.100993 8.884423 7.933990 7.525774 30 C 10.598491 9.796300 7.556918 6.563210 6.190614 31 C 14.290345 13.507848 11.229000 10.244038 9.881854 32 H 1.080301 3.136355 4.463611 4.878225 5.414676 33 H 3.151743 1.080360 2.873873 4.068943 4.439533 34 H 5.147924 5.495590 4.171932 2.767979 2.225780 35 H 7.390193 6.929033 6.322413 5.350126 3.796037 36 H 5.950865 4.888081 2.758681 2.183894 2.210986 37 H 9.278885 9.329319 7.024589 5.724451 5.842113 38 H 11.209557 10.982163 8.580761 7.379344 7.366089 39 H 13.430884 13.002625 10.603407 9.474053 9.315197 40 H 12.396957 11.383893 9.272572 8.418566 7.928226 41 H 9.923458 8.985918 6.846688 5.938903 5.481611 42 H 4.144433 2.665291 1.087274 2.176459 2.902592 43 H 3.899740 3.168730 1.093487 2.118123 3.548415 16 17 18 19 20 16 C 0.000000 17 C 1.346256 0.000000 18 C 2.416917 1.454954 0.000000 19 C 2.752224 2.364292 1.343899 0.000000 20 C 2.443354 2.735463 2.361065 1.330827 0.000000 21 C 2.636003 3.728356 4.050111 3.623629 2.650214 22 C 3.090789 4.131119 4.644968 4.576843 3.877274 23 C 4.716115 5.564674 6.302071 6.608115 6.136486 24 C 4.830848 5.566952 5.994955 6.177648 5.778227 25 C 6.091483 6.653686 6.892968 7.100087 6.848353 26 C 7.169139 7.720221 8.073718 8.389501 8.155664 27 C 8.377490 8.825531 9.045993 9.362651 9.220215 28 C 8.652942 9.001861 8.996174 9.223342 9.166302 29 C 7.794979 8.117055 7.963312 8.076962 8.034134 30 C 6.480706 6.901482 6.843469 6.931663 6.791893 31 C 10.020384 10.298049 10.209240 10.440792 10.451324 32 H 5.578231 6.217589 6.899308 6.483625 5.651348 33 H 5.548843 6.157846 6.035761 4.916020 3.897236 34 H 1.082944 2.109921 3.401972 3.834821 3.432634 35 H 3.303043 2.193261 1.088401 2.161804 3.331662 36 H 3.478263 4.383240 4.365722 3.691321 2.728316 37 H 5.534939 6.325680 7.152992 7.566273 7.139697 38 H 7.222181 7.848334 8.385515 8.764377 8.466587 39 H 9.242971 9.692774 9.985547 10.359570 10.217183 40 H 8.290163 8.523981 8.188893 8.220593 8.253791 41 H 5.926021 6.321099 6.111771 6.064815 5.926906 42 H 4.310590 5.249071 5.263394 4.244405 2.945286 43 H 4.674450 5.870421 6.283025 5.517252 4.192739 21 22 23 24 25 21 C 0.000000 22 C 1.477605 0.000000 23 C 3.889401 2.424052 0.000000 24 C 3.613327 2.216801 1.368086 0.000000 25 C 4.864998 3.587452 2.539651 1.475090 0.000000 26 C 6.097963 4.721850 3.022562 2.507109 1.401147 27 C 7.283047 5.973941 4.405663 3.778289 2.421898 28 C 7.450124 6.306147 5.207583 4.267658 2.792685 29 C 6.488847 5.518115 4.953454 3.764551 2.421829 30 C 5.127329 4.132038 3.772397 2.485520 1.400620 31 C 8.831163 7.726983 6.621513 5.705786 4.230825 32 H 6.307773 7.331695 9.052389 9.469422 10.900348 33 H 5.006211 6.457220 8.791247 8.601765 9.776048 34 H 2.965062 3.066611 4.269046 4.685957 6.034220 35 H 4.857470 5.256976 6.666772 6.271853 6.984069 36 H 1.085481 2.130989 4.486118 3.910538 4.943158 37 H 4.931770 3.483105 1.080119 2.212205 2.944456 38 H 6.292740 4.840149 2.722708 2.734252 2.162079 39 H 8.227969 6.868839 5.068271 4.654479 3.406377 40 H 6.951652 6.156532 5.896678 4.634861 3.406451 41 H 4.471023 3.733564 4.038598 2.675785 2.146699 42 H 2.750847 4.143605 6.479104 6.199242 7.343261 43 H 3.081496 4.109294 6.088034 6.125831 7.398807 26 27 28 29 30 26 C 0.000000 27 C 1.385611 0.000000 28 C 2.407675 1.400078 0.000000 29 C 2.789804 2.427317 1.398919 0.000000 30 C 2.415690 2.790590 2.408142 1.386793 0.000000 31 C 3.721914 2.455725 1.438140 2.455988 3.723280 32 H 11.921329 13.242678 13.627358 12.755095 11.378734 33 H 11.053624 12.176674 12.162971 11.022557 9.773461 34 H 6.965615 8.245012 8.692765 7.978162 6.647532 35 H 8.113484 8.969408 8.838551 7.823819 6.830601 36 H 6.261701 7.326154 7.310014 6.225094 4.934796 37 H 2.912377 4.246019 5.282093 5.310172 4.312236 38 H 1.084636 2.133534 3.386107 3.874347 3.403568 39 H 2.149358 1.084116 2.156113 3.407866 3.874677 40 H 3.874056 3.408015 2.154901 1.084279 2.150475 41 H 3.393854 3.873968 3.394297 2.148069 1.083446 42 H 8.601698 9.716425 9.741585 8.657915 7.390770 43 H 8.488267 9.702898 9.956201 9.053565 7.740902 31 32 33 34 35 31 C 0.000000 32 H 15.041282 0.000000 33 H 13.453817 4.167646 0.000000 34 H 10.090081 5.541976 6.119686 0.000000 35 H 9.965836 7.937104 7.027272 4.186613 0.000000 36 H 8.629282 6.875307 4.865345 3.975855 5.100867 37 H 6.624385 9.745046 9.768873 4.959719 7.459226 38 H 4.587169 11.772026 11.262962 6.858010 8.489719 39 H 2.673318 14.055414 13.154710 9.029717 9.892326 40 H 2.673786 13.232450 11.208153 8.593693 7.983803 41 H 4.601198 10.751522 8.892801 6.244331 6.137335 42 H 11.049721 5.193767 2.568121 4.796158 6.230282 43 H 11.317094 4.806855 3.520013 4.761230 7.291509 36 37 38 39 40 36 H 0.000000 37 H 5.559545 0.000000 38 H 6.610529 2.251573 0.000000 39 H 8.325136 4.698973 2.461053 0.000000 40 H 6.548361 6.332151 4.958567 4.300459 0.000000 41 H 4.132774 4.785083 4.295366 4.958070 2.483870 42 H 2.487579 7.486885 8.829084 10.683001 8.926567 43 H 3.232604 6.968535 8.515441 10.569728 9.495423 41 42 43 41 H 0.000000 42 H 6.576243 0.000000 43 H 7.118014 1.781056 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267893 0.0637299 0.0618076 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5887789668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.001661 -0.000552 0.000319 Rot= 1.000000 0.000009 0.000010 -0.000043 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1972 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2141 1824. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023214 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032222 -0.000067358 -0.000009627 2 9 -0.000057453 -0.000053802 -0.000007939 3 9 -0.000053680 -0.000020215 0.000059411 4 8 0.000020226 -0.000066411 -0.000164806 5 1 -0.000023784 0.000032448 0.000182305 6 7 0.000046010 0.000078954 -0.000206404 7 7 0.000014642 0.000031158 0.000026232 8 7 0.000021935 -0.000030129 -0.000119887 9 7 -0.000009062 0.000038715 0.000038048 10 7 -0.000015620 0.000034742 0.000042634 11 6 0.000004326 -0.000020394 0.000118317 12 6 -0.000073677 -0.000046118 0.000118119 13 6 -0.000038457 0.000005902 0.000016870 14 6 0.000110823 0.000040056 -0.000023077 15 6 -0.000080873 -0.000001593 0.000134467 16 6 -0.000013583 0.000051267 -0.000002442 17 6 0.000082849 0.000017058 -0.000021565 18 6 -0.000062252 0.000040848 0.000027471 19 6 0.000034275 -0.000025604 -0.000079048 20 6 0.000063606 0.000042052 -0.000022383 21 6 -0.000038554 -0.000022877 -0.000061991 22 6 0.000000430 -0.000012107 0.000022168 23 6 0.000028753 0.000017630 -0.000023852 24 6 0.000005165 0.000003246 -0.000003280 25 6 0.000009526 0.000055748 -0.000002402 26 6 0.000015947 -0.000043830 -0.000066810 27 6 -0.000033214 0.000042498 0.000109753 28 6 0.000008220 -0.000039683 -0.000062766 29 6 -0.000008592 0.000077713 0.000071189 30 6 -0.000001938 -0.000090529 -0.000044802 31 6 0.000016379 -0.000055086 -0.000026382 32 1 0.000002525 0.000012350 0.000006729 33 1 0.000002147 -0.000015181 0.000013670 34 1 0.000002546 0.000004573 -0.000002944 35 1 0.000027634 -0.000009191 0.000022484 36 1 0.000006486 0.000000992 -0.000021208 37 1 0.000013592 0.000003914 -0.000021978 38 1 0.000003327 0.000019685 0.000013523 39 1 0.000009183 0.000001004 -0.000019038 40 1 -0.000000983 -0.000024771 -0.000010687 41 1 -0.000000979 0.000005307 0.000005730 42 1 0.000004495 -0.000014013 0.000003667 43 1 -0.000010123 0.000001034 -0.000007469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206404 RMS 0.000051172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186607 RMS 0.000026622 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.56D-07 DEPred=-5.11D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.28D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00709 0.01053 0.01103 0.01138 Eigenvalues --- 0.01444 0.01485 0.01605 0.01695 0.01737 Eigenvalues --- 0.01787 0.01820 0.01846 0.01913 0.02032 Eigenvalues --- 0.02091 0.02100 0.02147 0.02152 0.02163 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02213 Eigenvalues --- 0.02334 0.02352 0.02383 0.02469 0.02522 Eigenvalues --- 0.02535 0.02557 0.02643 0.02927 0.03467 Eigenvalues --- 0.03600 0.04701 0.05735 0.05819 0.06847 Eigenvalues --- 0.07648 0.09178 0.09320 0.11341 0.12765 Eigenvalues --- 0.13979 0.15739 0.15845 0.15977 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16056 Eigenvalues --- 0.16441 0.17793 0.18033 0.20360 0.21074 Eigenvalues --- 0.22010 0.22512 0.22950 0.23120 0.23320 Eigenvalues --- 0.23878 0.24049 0.24343 0.24560 0.24659 Eigenvalues --- 0.24997 0.25014 0.25100 0.25874 0.26530 Eigenvalues --- 0.29841 0.30009 0.30379 0.31532 0.33205 Eigenvalues --- 0.33378 0.33917 0.34241 0.34457 0.35019 Eigenvalues --- 0.35083 0.35106 0.35226 0.35294 0.35375 Eigenvalues --- 0.35438 0.35478 0.35577 0.35627 0.35684 Eigenvalues --- 0.35918 0.35966 0.36561 0.40039 0.41884 Eigenvalues --- 0.42493 0.43319 0.44501 0.45749 0.46292 Eigenvalues --- 0.46728 0.47748 0.48066 0.48964 0.49408 Eigenvalues --- 0.50189 0.51436 0.51863 0.53883 0.54560 Eigenvalues --- 0.55083 0.56983 0.58135 0.59883 0.62508 Eigenvalues --- 0.64117 0.67392 1.29614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.03129831D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45765 -0.06526 -0.29265 -0.19656 0.01097 RFO-DIIS coefs: 0.02460 0.06168 -0.00021 -0.00388 0.00366 Iteration 1 RMS(Cart)= 0.00105795 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29543 0.00004 0.00022 -0.00002 0.00020 3.29563 R2 3.23983 -0.00002 -0.00001 -0.00005 -0.00006 3.23977 R3 2.53421 0.00007 -0.00034 0.00025 -0.00009 2.53411 R4 2.55060 -0.00007 0.00026 -0.00021 0.00005 2.55065 R5 1.84847 -0.00019 0.00000 -0.00026 -0.00026 1.84821 R6 2.60706 0.00003 0.00025 -0.00007 0.00018 2.60724 R7 2.56023 0.00007 0.00006 0.00008 0.00014 2.56037 R8 2.49708 0.00008 -0.00018 0.00022 0.00004 2.49711 R9 2.55218 -0.00009 0.00022 -0.00020 0.00003 2.55220 R10 2.49635 -0.00001 -0.00008 0.00001 -0.00007 2.49628 R11 2.53526 -0.00006 0.00018 -0.00019 -0.00001 2.53525 R12 2.74883 0.00004 -0.00002 0.00004 0.00003 2.74886 R13 2.45716 0.00003 -0.00009 0.00008 -0.00002 2.45714 R14 2.60345 -0.00003 0.00025 -0.00016 0.00009 2.60354 R15 2.18803 0.00006 0.00003 0.00002 0.00004 2.18807 R16 2.04147 -0.00001 -0.00004 0.00001 -0.00003 2.04145 R17 2.04159 -0.00001 -0.00004 0.00001 -0.00003 2.04155 R18 2.86571 -0.00002 0.00031 -0.00021 0.00010 2.86581 R19 2.05465 -0.00001 -0.00004 -0.00001 -0.00005 2.05460 R20 2.06639 -0.00001 -0.00014 0.00006 -0.00008 2.06631 R21 2.94174 0.00004 -0.00019 0.00035 0.00016 2.94190 R22 2.78028 -0.00000 -0.00012 0.00003 -0.00008 2.78019 R23 2.80359 -0.00002 -0.00016 -0.00001 -0.00017 2.80342 R24 2.78439 0.00001 0.00005 0.00001 0.00006 2.78445 R25 2.97866 -0.00004 -0.00023 -0.00005 -0.00029 2.97837 R26 2.54405 -0.00002 0.00014 -0.00010 0.00004 2.54410 R27 2.04647 -0.00000 -0.00001 0.00000 -0.00001 2.04646 R28 2.74947 0.00002 0.00004 -0.00003 0.00001 2.74947 R29 2.53960 0.00003 0.00003 0.00005 0.00008 2.53968 R30 2.05678 -0.00002 0.00004 -0.00006 -0.00001 2.05677 R31 2.51490 -0.00001 -0.00014 0.00008 -0.00006 2.51484 R32 2.79227 0.00001 0.00008 -0.00002 0.00006 2.79233 R33 2.05126 -0.00000 -0.00005 0.00002 -0.00003 2.05124 R34 2.58531 0.00001 -0.00000 0.00001 0.00001 2.58532 R35 2.04113 -0.00002 -0.00001 -0.00003 -0.00004 2.04109 R36 2.78752 0.00001 -0.00002 0.00002 0.00001 2.78752 R37 2.64778 0.00001 0.00008 -0.00003 0.00005 2.64783 R38 2.64679 -0.00004 0.00029 -0.00022 0.00007 2.64686 R39 2.61843 0.00006 -0.00015 0.00018 0.00003 2.61845 R40 2.04966 -0.00002 -0.00004 -0.00003 -0.00006 2.04960 R41 2.64576 -0.00004 0.00015 -0.00014 0.00002 2.64578 R42 2.04868 -0.00002 0.00000 -0.00004 -0.00004 2.04865 R43 2.64357 -0.00000 0.00011 -0.00006 0.00004 2.64362 R44 2.71769 0.00001 -0.00023 0.00014 -0.00010 2.71759 R45 2.62066 0.00005 -0.00023 0.00020 -0.00004 2.62062 R46 2.04899 -0.00002 0.00003 -0.00006 -0.00003 2.04896 R47 2.04742 -0.00000 -0.00008 0.00004 -0.00004 2.04738 A1 1.55334 -0.00004 0.00015 -0.00020 -0.00005 1.55330 A2 1.87008 0.00002 -0.00023 0.00026 0.00003 1.87011 A3 1.79492 -0.00013 0.00020 -0.00029 -0.00009 1.79483 A4 1.79465 -0.00002 0.00006 -0.00004 0.00003 1.79467 A5 1.91149 0.00003 -0.00008 0.00005 -0.00002 1.91146 A6 2.09723 0.00001 -0.00034 0.00019 -0.00015 2.09708 A7 2.27445 -0.00003 0.00043 -0.00025 0.00018 2.27463 A8 1.94977 -0.00003 0.00003 -0.00009 -0.00005 1.94971 A9 1.99905 0.00007 -0.00011 0.00013 0.00002 1.99907 A10 2.15921 -0.00003 0.00016 -0.00013 0.00003 2.15924 A11 2.12493 -0.00003 -0.00005 -0.00001 -0.00006 2.12488 A12 1.92465 0.00006 -0.00007 0.00014 0.00006 1.92471 A13 2.21646 -0.00001 0.00016 -0.00004 0.00012 2.21658 A14 2.14205 -0.00004 -0.00008 -0.00010 -0.00018 2.14187 A15 1.92539 0.00005 -0.00014 0.00011 -0.00002 1.92537 A16 1.88723 -0.00002 0.00018 -0.00002 0.00016 1.88739 A17 1.90380 -0.00001 0.00008 -0.00012 -0.00003 1.90377 A18 1.96126 -0.00002 0.00028 -0.00013 0.00015 1.96141 A19 1.87426 -0.00001 -0.00044 0.00018 -0.00026 1.87400 A20 1.91138 0.00001 0.00003 -0.00004 -0.00000 1.91137 A21 1.97941 -0.00001 -0.00032 0.00010 -0.00022 1.97919 A22 2.00870 0.00001 -0.00009 0.00007 -0.00002 2.00868 A23 2.00122 -0.00001 -0.00005 -0.00003 -0.00008 2.00114 A24 2.11766 0.00000 0.00028 -0.00005 0.00023 2.11789 A25 2.10588 0.00002 0.00039 -0.00008 0.00031 2.10619 A26 2.03548 0.00003 -0.00024 0.00001 -0.00023 2.03524 A27 2.14790 -0.00003 -0.00023 -0.00008 -0.00031 2.14758 A28 1.94495 -0.00001 0.00013 -0.00005 0.00008 1.94504 A29 2.07583 0.00001 0.00010 0.00019 0.00028 2.07612 A30 2.10577 0.00000 0.00014 -0.00001 0.00013 2.10590 A31 2.10031 0.00002 0.00030 -0.00006 0.00024 2.10055 A32 2.08494 -0.00001 -0.00018 0.00005 -0.00013 2.08481 A33 2.09783 -0.00001 -0.00012 0.00001 -0.00011 2.09772 A34 2.11109 -0.00004 0.00028 -0.00028 0.00001 2.11110 A35 2.07409 0.00004 0.00010 0.00008 0.00018 2.07427 A36 2.08073 -0.00000 -0.00042 0.00017 -0.00025 2.08048 A37 2.01114 -0.00002 0.00007 -0.00004 0.00003 2.01117 A38 2.06737 0.00002 -0.00019 0.00013 -0.00006 2.06732 A39 2.18365 -0.00000 0.00013 -0.00014 -0.00001 2.18364 A40 2.16328 0.00000 0.00009 -0.00011 -0.00003 2.16325 A41 2.06291 -0.00003 -0.00026 0.00005 -0.00021 2.06270 A42 2.13311 0.00002 0.00018 -0.00012 0.00007 2.13317 A43 2.07712 0.00001 0.00010 0.00010 0.00020 2.07732 A44 2.18324 0.00002 -0.00002 0.00007 0.00005 2.18329 A45 2.03378 -0.00004 -0.00013 -0.00003 -0.00016 2.03362 A46 2.13181 0.00000 -0.00014 0.00009 -0.00005 2.13176 A47 1.93711 -0.00003 0.00022 -0.00025 -0.00003 1.93708 A48 1.94733 0.00002 0.00006 -0.00000 0.00006 1.94739 A49 1.99292 0.00003 -0.00014 0.00017 0.00003 1.99294 A50 2.19268 -0.00001 -0.00015 0.00005 -0.00010 2.19258 A51 2.09752 -0.00002 0.00029 -0.00021 0.00007 2.09760 A52 1.93214 0.00005 -0.00014 0.00020 0.00006 1.93220 A53 2.10146 -0.00004 0.00035 -0.00030 0.00005 2.10151 A54 2.24958 -0.00001 -0.00022 0.00010 -0.00011 2.24947 A55 1.99654 -0.00001 0.00009 -0.00008 0.00001 1.99655 A56 2.07832 -0.00000 0.00003 -0.00003 0.00000 2.07832 A57 2.20831 0.00001 -0.00012 0.00011 -0.00001 2.20829 A58 2.11680 0.00000 -0.00012 0.00008 -0.00004 2.11676 A59 2.08718 0.00000 0.00003 -0.00001 0.00002 2.08720 A60 2.07920 -0.00001 0.00009 -0.00007 0.00002 2.07922 A61 2.10664 0.00000 -0.00005 0.00004 -0.00002 2.10662 A62 2.10018 0.00001 0.00004 0.00001 0.00006 2.10024 A63 2.07633 -0.00001 0.00001 -0.00005 -0.00004 2.07629 A64 2.08751 -0.00002 -0.00005 -0.00001 -0.00006 2.08745 A65 2.10301 -0.00000 -0.00002 -0.00001 -0.00003 2.10298 A66 2.09266 0.00002 0.00006 0.00002 0.00008 2.09275 A67 2.09914 0.00002 0.00011 0.00000 0.00011 2.09925 A68 2.09113 -0.00002 -0.00009 0.00002 -0.00006 2.09107 A69 2.09291 -0.00001 -0.00002 -0.00002 -0.00005 2.09286 A70 2.08815 -0.00002 -0.00004 -0.00004 -0.00008 2.08807 A71 2.09217 0.00002 0.00002 0.00005 0.00007 2.09224 A72 2.10287 0.00000 0.00001 -0.00000 0.00001 2.10288 A73 2.10571 0.00002 -0.00006 0.00008 0.00002 2.10574 A74 2.07744 0.00000 0.00003 -0.00001 0.00002 2.07746 A75 2.10003 -0.00002 0.00003 -0.00007 -0.00004 2.09998 A76 3.14097 0.00004 0.00011 0.00007 0.00018 3.14116 A77 3.14187 -0.00002 0.00010 -0.00050 -0.00041 3.14146 D1 0.00965 -0.00000 0.00010 -0.00005 0.00004 0.00969 D2 3.13870 -0.00000 -0.00019 0.00022 0.00002 3.13872 D3 -0.01091 0.00000 -0.00007 0.00005 -0.00002 -0.01093 D4 3.12628 0.00000 -0.00003 -0.00002 -0.00005 3.12623 D5 -0.89210 0.00001 -0.00045 0.00014 -0.00031 -0.89241 D6 1.65501 0.00002 -0.00055 0.00030 -0.00025 1.65477 D7 2.87576 -0.00001 -0.00063 0.00019 -0.00044 2.87532 D8 -0.00716 0.00001 -0.00003 -0.00006 -0.00010 -0.00725 D9 3.13431 -0.00000 -0.00002 -0.00001 -0.00003 3.13427 D10 0.00601 -0.00000 -0.00005 0.00008 0.00003 0.00604 D11 -3.12856 -0.00001 -0.00022 -0.00001 -0.00024 -3.12879 D12 -0.00114 0.00001 -0.00012 0.00003 -0.00009 -0.00123 D13 3.13449 0.00000 0.00071 -0.00035 0.00036 3.13485 D14 0.00524 -0.00001 0.00010 0.00002 0.00012 0.00536 D15 -3.13623 0.00000 0.00009 -0.00003 0.00006 -3.13617 D16 -0.00327 -0.00000 0.00011 -0.00007 0.00004 -0.00323 D17 3.13166 0.00000 0.00028 0.00001 0.00029 3.13195 D18 -3.13811 -0.00000 -0.00083 0.00036 -0.00047 -3.13858 D19 -0.00318 0.00001 -0.00066 0.00045 -0.00022 -0.00340 D20 -0.83594 -0.00001 -0.00082 0.00001 -0.00081 -0.83674 D21 -2.98706 -0.00001 -0.00119 0.00011 -0.00108 -2.98815 D22 1.21876 -0.00000 -0.00138 0.00023 -0.00115 1.21761 D23 2.29829 -0.00001 0.00021 -0.00046 -0.00025 2.29804 D24 0.14717 -0.00001 -0.00016 -0.00037 -0.00053 0.14664 D25 -1.93019 -0.00000 -0.00035 -0.00025 -0.00060 -1.93079 D26 -0.00549 0.00000 -0.00009 0.00003 -0.00005 -0.00555 D27 -3.13529 0.00000 0.00019 -0.00022 -0.00003 -3.13533 D28 -0.00329 0.00000 0.00003 0.00001 0.00004 -0.00325 D29 -3.13762 0.00000 -0.00000 0.00008 0.00008 -3.13753 D30 1.19965 0.00001 0.00055 0.00012 0.00067 1.20032 D31 -1.30613 -0.00001 0.00081 -0.00010 0.00071 -1.30542 D32 -2.60968 0.00001 0.00054 0.00010 0.00063 -2.60904 D33 -2.97613 0.00001 0.00086 0.00009 0.00095 -2.97518 D34 0.80128 -0.00000 0.00112 -0.00013 0.00100 0.80227 D35 -0.50227 0.00001 0.00085 0.00007 0.00092 -0.50135 D36 -0.87317 0.00000 0.00078 0.00009 0.00087 -0.87229 D37 2.90424 -0.00001 0.00104 -0.00013 0.00091 2.90516 D38 1.60069 0.00000 0.00077 0.00007 0.00084 1.60153 D39 -0.03997 -0.00003 -0.00030 -0.00031 -0.00061 -0.04057 D40 -2.56211 -0.00001 0.00028 -0.00008 0.00019 -2.56192 D41 2.45597 -0.00001 -0.00063 -0.00008 -0.00072 2.45526 D42 -0.06618 0.00000 -0.00006 0.00015 0.00008 -0.06609 D43 0.07283 0.00000 -0.00007 0.00012 0.00004 0.07287 D44 2.66524 -0.00001 -0.00023 0.00018 -0.00005 2.66519 D45 -2.39330 -0.00000 0.00003 0.00010 0.00012 -2.39318 D46 0.19911 -0.00001 -0.00013 0.00016 0.00003 0.19914 D47 -2.88618 0.00002 0.00154 0.00018 0.00172 -2.88446 D48 0.27089 0.00002 0.00164 -0.00013 0.00151 0.27240 D49 -0.29463 -0.00000 0.00093 -0.00003 0.00089 -0.29374 D50 2.86245 -0.00001 0.00102 -0.00035 0.00068 2.86312 D51 2.27886 0.00001 0.00157 0.00017 0.00174 2.28060 D52 -0.84725 0.00000 0.00167 -0.00014 0.00152 -0.84573 D53 0.09015 -0.00001 -0.00227 -0.00028 -0.00256 0.08759 D54 3.08333 -0.00001 -0.00202 -0.00010 -0.00212 3.08121 D55 -2.45995 -0.00001 -0.00162 -0.00009 -0.00170 -2.46166 D56 0.53323 -0.00001 -0.00137 0.00010 -0.00127 0.53196 D57 1.26082 -0.00002 -0.00226 -0.00037 -0.00262 1.25819 D58 -2.02919 -0.00002 -0.00201 -0.00018 -0.00218 -2.03137 D59 -0.19731 0.00000 -0.00037 -0.00022 -0.00059 -0.19790 D60 -2.55220 0.00001 -0.00059 0.00000 -0.00059 -2.55279 D61 2.32291 0.00001 0.00033 -0.00000 0.00033 2.32324 D62 -0.03198 0.00001 0.00011 0.00022 0.00033 -0.03165 D63 3.13628 0.00000 -0.00041 0.00018 -0.00023 3.13605 D64 -0.20624 0.00000 -0.00058 0.00002 -0.00056 -0.20679 D65 -0.02091 0.00001 -0.00051 0.00050 -0.00001 -0.02092 D66 2.91976 0.00001 -0.00068 0.00034 -0.00034 2.91942 D67 -2.82773 -0.00000 0.00046 -0.00026 0.00021 -2.82753 D68 0.52136 0.00001 0.00039 0.00002 0.00041 0.52177 D69 0.51049 0.00001 0.00060 -0.00006 0.00055 0.51104 D70 -2.42360 0.00002 0.00053 0.00022 0.00075 -2.42285 D71 -0.27425 -0.00002 -0.00120 0.00015 -0.00104 -0.27529 D72 2.64406 -0.00003 -0.00116 -0.00010 -0.00126 2.64280 D73 2.72948 0.00002 0.00178 0.00006 0.00185 2.73132 D74 -0.25746 0.00002 0.00156 -0.00015 0.00141 -0.25604 D75 -0.12994 -0.00002 0.00078 -0.00007 0.00071 -0.12923 D76 2.99841 -0.00002 0.00047 0.00022 0.00069 2.99910 D77 1.18693 0.00002 0.00069 0.00020 0.00090 1.18782 D78 -1.96790 0.00003 0.00038 0.00049 0.00087 -1.96703 D79 -2.74538 0.00000 0.00098 -0.00012 0.00086 -2.74452 D80 0.38298 0.00000 0.00067 0.00017 0.00084 0.38382 D81 0.01049 -0.00000 0.00004 -0.00005 -0.00000 0.01049 D82 -3.13900 -0.00000 0.00008 -0.00013 -0.00005 -3.13905 D83 -3.12622 0.00000 -0.00000 0.00004 0.00003 -3.12619 D84 0.00747 -0.00000 0.00003 -0.00005 -0.00002 0.00745 D85 -3.01392 -0.00000 -0.00003 -0.00004 -0.00007 -3.01399 D86 0.12856 -0.00000 -0.00002 -0.00008 -0.00010 0.12846 D87 0.13591 0.00000 -0.00007 0.00005 -0.00002 0.13589 D88 -3.00480 -0.00000 -0.00005 0.00000 -0.00005 -3.00485 D89 -3.13345 -0.00000 0.00004 -0.00003 0.00001 -3.13345 D90 0.01739 0.00000 -0.00004 0.00003 -0.00001 0.01738 D91 0.00726 0.00000 0.00002 0.00001 0.00004 0.00729 D92 -3.12508 0.00000 -0.00005 0.00007 0.00002 -3.12506 D93 3.13498 0.00000 -0.00003 0.00003 0.00000 3.13498 D94 -0.00525 0.00000 -0.00004 0.00005 0.00001 -0.00524 D95 -0.00575 -0.00000 -0.00002 -0.00001 -0.00003 -0.00578 D96 3.13721 -0.00000 -0.00003 0.00001 -0.00002 3.13719 D97 -0.00373 -0.00000 0.00000 -0.00003 -0.00003 -0.00376 D98 -3.14083 0.00000 -0.00004 0.00002 -0.00001 -3.14084 D99 3.12873 -0.00000 0.00008 -0.00008 -0.00001 3.12872 D100 -0.00836 -0.00000 0.00004 -0.00003 0.00000 -0.00836 D101 -0.00137 0.00000 -0.00004 0.00004 0.00001 -0.00136 D102 -3.14040 0.00000 -0.00001 0.00003 0.00002 -3.14037 D103 3.13575 -0.00000 0.00000 -0.00001 -0.00000 3.13575 D104 -0.00328 0.00000 0.00003 -0.00002 0.00001 -0.00326 D105 0.00286 -0.00000 0.00004 -0.00005 -0.00000 0.00285 D106 -3.14010 0.00000 0.00001 0.00000 0.00001 -3.14008 D107 -3.14131 -0.00000 0.00002 -0.00003 -0.00002 -3.14132 D108 -0.00107 -0.00000 -0.00002 0.00002 -0.00000 -0.00108 D109 0.00075 0.00000 -0.00002 0.00003 0.00001 0.00076 D110 3.14096 0.00000 -0.00001 0.00001 0.00000 3.14096 D111 -3.13947 -0.00000 0.00002 -0.00002 -0.00000 -3.13948 D112 0.00073 -0.00000 0.00003 -0.00004 -0.00001 0.00072 Item Value Threshold Converged? Maximum Force 0.000187 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.005363 0.000006 NO RMS Displacement 0.001058 0.000004 NO Predicted change in Energy=-4.258148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606789 5.318914 7.277368 2 9 0 -1.119882 7.951380 3.836416 3 9 0 3.883844 9.617926 3.851346 4 8 0 3.104826 5.630856 4.900535 5 1 0 3.259506 5.388822 3.965636 6 7 0 5.285256 7.425038 0.957091 7 7 0 4.376433 6.028931 2.471097 8 7 0 4.960587 7.077694 3.089878 9 7 0 2.045425 7.546043 8.476452 10 7 0 -0.362970 9.393275 15.463059 11 6 0 4.593964 6.283981 1.193362 12 6 0 5.493897 7.898956 2.172826 13 6 0 4.933042 7.177948 4.540790 14 6 0 3.528738 6.934231 5.058837 15 6 0 2.414796 8.012499 4.917217 16 6 0 1.055550 7.523345 4.579625 17 6 0 0.110779 8.381299 4.150917 18 6 0 0.346026 9.812395 4.267237 19 6 0 1.635044 10.187856 4.206894 20 6 0 2.660147 9.352269 4.355136 21 6 0 3.059460 7.586905 6.291018 22 6 0 2.275978 6.927454 7.356237 23 6 0 0.975630 5.536594 8.856441 24 6 0 1.308687 6.770440 9.344671 25 6 0 0.949341 7.317897 10.666437 26 6 0 0.335004 6.520906 11.641464 27 6 0 -0.006122 7.050154 12.875761 28 6 0 0.270507 8.394520 13.152163 29 6 0 0.889027 9.199696 12.189788 30 6 0 1.224520 8.660141 10.957121 31 6 0 -0.080258 8.948032 14.432276 32 1 0 4.241324 5.624245 0.413996 33 1 0 6.007495 8.812452 2.435281 34 1 0 0.824416 6.471597 4.694356 35 1 0 -0.477146 10.448889 4.586395 36 1 0 3.685868 8.379263 6.688537 37 1 0 0.398834 4.754159 9.327302 38 1 0 0.126921 5.475163 11.442753 39 1 0 -0.480704 6.430256 13.627935 40 1 0 1.101504 10.239607 12.411283 41 1 0 1.703320 9.273823 10.203489 42 1 0 5.312926 8.157756 4.819662 43 1 0 5.576670 6.402396 4.964911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119060 0.000000 3 F 5.950135 5.273981 0.000000 4 O 2.826793 4.936127 4.195759 0.000000 5 H 3.701882 5.075672 4.276469 0.978030 0.000000 6 N 7.610045 7.042254 3.892227 4.850167 4.159469 7 N 5.592432 5.980752 3.876676 2.770852 1.972540 8 N 5.645913 6.188114 2.862165 2.969119 2.552042 9 N 2.567159 5.631465 5.391112 4.192547 5.145391 10 N 9.353390 11.740137 12.365993 11.736623 12.702311 11 C 6.846145 6.512602 4.322539 4.048115 3.204308 12 C 6.915387 6.819997 2.892155 4.276954 3.808864 13 C 4.691357 6.142656 2.744019 2.421835 2.516445 14 C 3.350375 4.913102 2.964179 1.379691 1.912032 15 C 3.671320 3.696731 2.423134 2.479646 2.915943 16 C 3.527209 2.338392 3.594010 2.807852 3.128993 17 C 4.625035 1.340995 3.981834 4.134148 4.347842 18 C 5.553538 2.407876 3.567483 5.049486 5.305406 19 C 5.756319 3.567730 2.346984 4.838145 5.072259 20 C 5.090869 4.064502 1.349746 3.787362 4.027388 21 C 2.868261 4.860537 3.279734 2.400339 3.206086 22 C 1.743971 4.996943 4.701929 2.898039 3.851090 23 C 1.714414 5.951724 7.082792 4.493500 5.399805 24 C 2.543527 6.134610 6.701957 4.926977 5.886304 25 C 3.989230 7.164647 7.768327 6.382620 7.345674 26 C 4.701867 8.067325 9.103391 7.341949 8.291722 27 C 6.077884 9.152182 10.157034 8.677363 9.634037 28 C 6.764482 9.429354 10.052767 9.152080 10.117343 29 C 6.301391 8.681753 8.869806 8.413061 9.369024 30 C 4.985029 7.530140 7.647313 7.028112 7.982704 31 C 8.198130 10.693287 11.318964 10.583123 11.548704 32 H 7.357981 6.772817 5.281350 4.628251 3.692363 33 H 7.417333 7.314652 2.676551 4.962411 4.649159 34 H 2.934747 2.589617 4.468797 2.439186 2.762807 35 H 6.156360 2.685727 4.499892 6.011876 6.320775 36 H 3.746335 5.604723 3.102118 3.329910 4.066782 37 H 2.445472 6.532883 8.110956 5.261868 6.110131 38 H 4.423218 8.095835 9.429020 7.189769 8.107270 39 H 6.776607 9.929563 11.171043 9.469032 10.413154 40 H 7.129208 9.148709 9.022218 9.036881 9.975772 41 H 4.920651 7.089355 6.724791 6.584585 7.511709 42 H 5.275869 6.510790 2.260975 3.356705 3.551463 43 H 4.720312 6.965391 3.800700 2.590257 2.719399 6 7 8 9 10 6 N 0.000000 7 N 2.251064 0.000000 8 N 2.185141 1.350567 0.000000 9 N 8.188525 6.618120 6.142694 0.000000 10 N 15.690746 14.232773 13.667398 7.617435 0.000000 11 C 1.354888 1.320975 2.088341 7.818647 15.422813 12 C 1.321416 2.198792 1.341595 7.193901 14.600212 13 C 3.609433 2.431807 1.454632 4.895228 12.339018 14 C 4.488939 2.869592 2.438765 3.775529 11.377175 15 C 4.926180 3.710265 3.270180 3.608624 10.992602 16 C 5.569815 4.208020 4.203245 4.020650 11.133641 17 C 6.155499 5.152789 5.132818 4.811523 11.367194 18 C 6.407225 5.812478 5.491715 5.073637 11.226076 19 C 5.614128 5.274928 4.688290 5.037530 11.459697 20 C 4.706605 4.188057 3.473700 4.541539 11.512031 21 C 5.781968 4.330531 3.757775 2.409576 9.955016 22 C 7.088894 5.392945 5.042967 1.300264 8.874958 23 C 9.194499 7.251239 7.176915 2.307972 7.766160 24 C 9.305541 7.563525 7.249359 1.377732 6.863554 25 C 10.634051 8.976079 8.576248 2.459570 5.388594 26 C 11.810092 10.033484 9.738359 3.740821 4.831383 27 C 13.045839 11.336080 10.974172 4.879413 3.508799 28 C 13.221475 11.685026 11.179466 5.072724 2.595967 29 C 12.192200 10.801330 10.192588 4.226191 3.509882 30 C 10.863501 9.427112 8.851884 2.840567 4.833331 31 C 14.583856 13.094008 12.552222 6.477341 1.157878 32 H 2.151187 2.100879 3.128930 8.574292 16.182689 33 H 2.152114 3.226397 2.129296 7.334680 14.513551 34 H 5.897058 4.213747 4.477679 4.116982 11.221009 35 H 7.451229 6.896938 6.570652 5.470139 10.928366 36 H 6.026447 4.877268 4.033526 2.565531 9.716663 37 H 10.053415 8.028318 8.069316 3.351092 7.729764 38 H 11.847343 9.942617 9.782788 4.094892 5.635109 39 H 13.956582 12.174887 11.877603 5.845005 3.487266 40 H 12.514955 11.281057 10.572549 4.860984 3.489169 41 H 10.086831 8.801407 8.126268 2.466763 5.652158 42 H 3.931551 3.305250 2.069499 4.941950 12.125354 43 H 4.146486 2.792697 2.085985 5.109651 12.427219 11 12 13 14 15 11 C 0.000000 12 C 2.092218 0.000000 13 C 3.481296 2.538043 0.000000 14 C 4.061949 3.622376 1.516523 0.000000 15 C 4.647972 4.126189 2.679502 1.556786 0.000000 16 C 5.052046 5.062874 3.893039 2.587153 1.483507 17 C 5.765832 5.755298 4.985405 3.821095 2.455957 18 C 6.320078 5.877787 5.296777 4.363498 2.818139 19 C 5.751245 4.926179 4.477479 3.859787 2.417592 20 C 4.811533 3.860665 3.150903 2.663935 1.473470 21 C 5.480731 4.794097 2.596315 1.471215 1.576088 22 C 6.615750 6.177910 3.879366 2.616773 2.673090 23 C 8.507273 8.406318 6.081117 4.784719 4.870193 24 C 8.801904 8.380029 6.031524 4.829474 4.729538 25 C 10.202519 9.650494 7.308420 6.184307 5.973571 26 C 11.285287 10.870524 8.484882 7.328147 7.194851 27 C 12.578801 12.063312 9.689345 8.579800 8.374089 28 C 12.890290 12.168617 9.867879 8.845928 8.518113 29 C 11.964503 11.101184 8.885308 7.934158 7.525138 30 C 10.598598 9.796470 7.557734 6.563379 6.190044 31 C 14.290359 13.507993 11.229776 10.244101 9.881137 32 H 1.080286 3.136357 4.463507 4.878360 5.414699 33 H 3.151762 1.080343 2.873886 4.068783 4.439303 34 H 5.147975 5.495409 4.171729 2.767713 2.225614 35 H 7.387509 6.926820 6.322283 5.350059 3.795889 36 H 5.950781 4.887874 2.758880 2.183742 2.210817 37 H 9.279032 9.329305 7.024563 5.724404 5.842065 38 H 11.209758 10.982293 8.581105 7.379405 7.365804 39 H 13.431018 13.002787 10.603956 9.474125 9.314721 40 H 12.397015 11.384101 9.273570 8.418754 7.927532 41 H 9.923577 8.986117 6.847625 5.939132 5.481041 42 H 4.144634 2.665608 1.087247 2.176591 2.903407 43 H 3.899272 3.168956 1.093443 2.117946 3.548542 16 17 18 19 20 16 C 0.000000 17 C 1.346279 0.000000 18 C 2.416766 1.454959 0.000000 19 C 2.752155 2.364353 1.343942 0.000000 20 C 2.443376 2.735646 2.361058 1.330796 0.000000 21 C 2.636013 3.729050 4.051077 3.624567 2.650208 22 C 3.090972 4.132291 4.646453 4.578141 3.877360 23 C 4.716431 5.566171 6.303940 6.609640 6.136669 24 C 4.830798 5.568207 5.996711 6.179157 5.778212 25 C 6.091204 6.654773 6.894655 7.101587 6.848214 26 C 7.168935 7.721375 8.075472 8.391034 8.155579 27 C 8.377167 8.826580 9.047688 9.364179 9.220074 28 C 8.652379 9.002673 8.997666 9.224741 9.165989 29 C 7.794387 8.117813 7.964739 8.078341 8.033798 30 C 6.480225 6.902361 6.844998 6.933109 6.791632 31 C 10.019707 10.298739 10.210625 10.442120 10.450932 32 H 5.577473 6.215088 6.896478 6.481151 5.650741 33 H 5.548132 6.156343 6.033919 4.914130 3.896407 34 H 1.082940 2.109873 3.401796 3.834751 3.432673 35 H 3.302728 2.193223 1.088393 2.161830 3.331466 36 H 3.478316 4.384151 4.367048 3.692619 2.728297 37 H 5.535350 6.327249 7.154914 7.567817 7.139928 38 H 7.222183 7.849635 8.387349 8.765932 8.466610 39 H 9.242664 9.693828 9.987243 10.361079 10.217039 40 H 8.289454 8.524581 8.190161 8.221881 8.253377 41 H 5.925507 6.321900 6.113215 6.066240 5.926627 42 H 4.311073 5.249717 5.264323 4.245422 2.946164 43 H 4.673917 5.869804 6.282872 5.517310 4.192813 21 22 23 24 25 21 C 0.000000 22 C 1.477637 0.000000 23 C 3.889410 2.424047 0.000000 24 C 3.613394 2.216793 1.368090 0.000000 25 C 4.865106 3.587455 2.539649 1.475095 0.000000 26 C 6.098055 4.721846 3.022520 2.507107 1.401171 27 C 7.283181 5.973958 4.405637 3.778301 2.421922 28 C 7.450223 6.306105 5.207511 4.267605 2.792628 29 C 6.489019 5.518146 4.953486 3.764584 2.421860 30 C 5.127510 4.132086 3.772446 2.485569 1.400658 31 C 8.831227 7.726895 6.621386 5.705682 4.230717 32 H 6.307791 7.331825 9.052475 9.469481 10.900374 33 H 5.005955 6.457031 8.791029 8.601644 9.776019 34 H 2.964568 3.066015 4.268494 4.685003 6.033040 35 H 4.858424 5.258538 6.668920 6.273864 6.986049 36 H 1.085467 2.131047 4.486196 3.910799 4.943558 37 H 4.931774 3.483099 1.080097 2.212131 2.944332 38 H 6.292822 4.840166 2.722700 2.734276 2.162107 39 H 8.228058 6.868820 5.068205 4.654460 3.406377 40 H 6.951838 6.156560 5.896700 4.634884 3.406469 41 H 4.471268 3.733662 4.038682 2.675861 2.146731 42 H 2.751158 4.143780 6.479059 6.199539 7.343774 43 H 3.081877 4.109585 6.087953 6.126453 7.399845 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407656 1.400087 0.000000 29 C 2.789896 2.427423 1.398943 0.000000 30 C 2.415759 2.790648 2.408092 1.386774 0.000000 31 C 3.721830 2.455642 1.438089 2.455931 3.723175 32 H 11.921383 13.242719 13.627279 12.755040 11.378720 33 H 11.053603 12.176736 12.163029 11.022662 9.773526 34 H 6.964500 8.243780 8.691315 7.976729 6.646205 35 H 8.115580 8.971446 8.840351 7.825503 6.832382 36 H 6.262049 7.326599 7.310499 6.225689 4.935376 37 H 2.912183 4.245838 5.281880 5.310077 4.312165 38 H 1.084602 2.133496 3.386052 3.874405 3.403622 39 H 2.149341 1.084098 2.156156 3.407965 3.874716 40 H 3.874130 3.408106 2.154949 1.084260 2.150449 41 H 3.393908 3.874007 3.394231 2.148011 1.083428 42 H 8.602091 9.716984 9.742312 8.658827 7.391608 43 H 8.489137 9.704055 9.957661 9.055260 7.742428 31 32 33 34 35 31 C 0.000000 32 H 15.041138 0.000000 33 H 13.453884 4.167688 0.000000 34 H 10.088521 5.542089 6.119422 0.000000 35 H 9.967521 7.934108 7.025368 4.186236 0.000000 36 H 8.629757 6.875211 4.864955 3.975406 5.102258 37 H 6.624112 9.745194 9.768663 4.959325 7.461467 38 H 4.587046 11.772172 11.262912 6.857131 8.491908 39 H 2.673297 14.055440 13.154736 9.028504 9.894386 40 H 2.673788 13.232344 11.208306 8.592184 7.985286 41 H 4.601079 10.751515 8.892910 6.243036 6.138970 42 H 11.050490 5.193930 2.568331 4.796411 6.231264 43 H 11.318661 4.806194 3.520371 4.760453 7.291507 36 37 38 39 40 36 H 0.000000 37 H 5.559591 0.000000 38 H 6.610784 2.251426 0.000000 39 H 8.325515 4.698759 2.460981 0.000000 40 H 6.549018 6.332047 4.958607 4.300555 0.000000 41 H 4.133476 4.785055 4.295419 4.958090 2.483802 42 H 2.487786 7.486761 8.829286 10.683449 8.927647 43 H 3.233268 6.968294 8.515982 10.570739 9.497354 41 42 43 41 H 0.000000 42 H 6.577269 0.000000 43 H 7.119736 1.780996 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3268299 0.0637286 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5780659028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.001383 -0.000346 0.000168 Rot= 1.000000 0.000005 0.000013 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2875 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2631 618. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023261 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019614 -0.000022735 -0.000013703 2 9 -0.000081776 -0.000059115 -0.000011076 3 9 -0.000063021 -0.000012820 0.000040491 4 8 0.000015982 0.000023471 -0.000069514 5 1 -0.000002923 0.000003145 0.000076482 6 7 0.000008818 0.000049336 -0.000158706 7 7 -0.000007240 0.000034455 0.000054101 8 7 0.000020801 -0.000071997 -0.000111384 9 7 -0.000026691 0.000005817 0.000037955 10 7 0.000008633 0.000003276 0.000001810 11 6 0.000039590 0.000021293 0.000097010 12 6 -0.000054424 -0.000047749 0.000116533 13 6 -0.000081109 0.000013782 0.000015066 14 6 0.000114410 -0.000039851 -0.000041303 15 6 -0.000085050 0.000040364 0.000096296 16 6 -0.000033485 0.000011466 -0.000011500 17 6 0.000136328 0.000067532 0.000012636 18 6 -0.000047599 -0.000020317 -0.000002827 19 6 0.000001813 0.000013532 -0.000032541 20 6 0.000090415 0.000015480 -0.000027920 21 6 -0.000036775 -0.000022785 -0.000021295 22 6 0.000002514 -0.000045170 0.000012165 23 6 0.000033480 0.000040778 -0.000004791 24 6 0.000012730 0.000018249 -0.000015491 25 6 0.000011203 0.000058604 0.000011848 26 6 0.000022635 -0.000000651 -0.000062857 27 6 -0.000009140 0.000060989 0.000067961 28 6 0.000020421 -0.000052604 -0.000064817 29 6 -0.000022091 0.000033644 0.000079176 30 6 -0.000009960 -0.000122365 -0.000056581 31 6 -0.000027421 0.000004061 0.000042655 32 1 0.000003000 0.000010472 -0.000007577 33 1 0.000003855 0.000004482 -0.000001700 34 1 -0.000003907 -0.000001797 -0.000006176 35 1 0.000023922 0.000006192 0.000011639 36 1 0.000007910 0.000016536 -0.000013173 37 1 0.000006235 -0.000011422 -0.000018787 38 1 0.000001318 -0.000001366 0.000003247 39 1 0.000004472 0.000000502 -0.000005879 40 1 -0.000000995 -0.000015067 -0.000003011 41 1 0.000005196 0.000008276 -0.000007988 42 1 0.000000793 -0.000002263 -0.000002638 43 1 0.000016746 -0.000015661 -0.000003837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158706 RMS 0.000044397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103308 RMS 0.000022214 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/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= -4.73D-07 DEPred=-4.26D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.21D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00223 0.00616 0.01053 0.01103 0.01141 Eigenvalues --- 0.01444 0.01475 0.01677 0.01719 0.01768 Eigenvalues --- 0.01787 0.01840 0.01846 0.01940 0.02043 Eigenvalues --- 0.02091 0.02105 0.02147 0.02151 0.02154 Eigenvalues --- 0.02182 0.02183 0.02206 0.02213 0.02214 Eigenvalues --- 0.02332 0.02378 0.02396 0.02456 0.02525 Eigenvalues --- 0.02533 0.02557 0.02678 0.02922 0.03327 Eigenvalues --- 0.03546 0.04728 0.05744 0.05868 0.06868 Eigenvalues --- 0.07847 0.09192 0.09258 0.11288 0.12793 Eigenvalues --- 0.14086 0.15686 0.15806 0.15975 0.15991 Eigenvalues --- 0.16000 0.16001 0.16006 0.16025 0.16163 Eigenvalues --- 0.16458 0.17680 0.17999 0.20317 0.21063 Eigenvalues --- 0.21996 0.22564 0.22916 0.23207 0.23340 Eigenvalues --- 0.23794 0.24038 0.24385 0.24578 0.24665 Eigenvalues --- 0.24997 0.25083 0.25295 0.25924 0.26810 Eigenvalues --- 0.29718 0.30076 0.30610 0.31671 0.32881 Eigenvalues --- 0.33256 0.33411 0.34293 0.34580 0.34982 Eigenvalues --- 0.35071 0.35141 0.35222 0.35318 0.35407 Eigenvalues --- 0.35423 0.35444 0.35609 0.35641 0.35702 Eigenvalues --- 0.35931 0.35966 0.36377 0.40326 0.41928 Eigenvalues --- 0.42436 0.42598 0.43498 0.45734 0.46386 Eigenvalues --- 0.46829 0.47728 0.48264 0.48949 0.49557 Eigenvalues --- 0.50844 0.51474 0.51884 0.53429 0.54492 Eigenvalues --- 0.55064 0.56902 0.58280 0.60121 0.62543 Eigenvalues --- 0.64030 0.64720 1.29933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.82314516D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32818 -0.05178 -0.00050 -0.34367 -0.03329 RFO-DIIS coefs: 0.06051 0.02339 0.01400 0.00317 0.00000 Iteration 1 RMS(Cart)= 0.00090235 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29563 -0.00000 0.00021 -0.00011 0.00010 3.29573 R2 3.23977 -0.00001 -0.00004 -0.00000 -0.00005 3.23973 R3 2.53411 0.00010 -0.00017 0.00021 0.00005 2.53416 R4 2.55065 -0.00007 0.00011 -0.00015 -0.00005 2.55060 R5 1.84821 -0.00007 -0.00019 -0.00006 -0.00025 1.84796 R6 2.60724 -0.00003 0.00020 -0.00013 0.00007 2.60731 R7 2.56037 0.00002 0.00012 0.00000 0.00012 2.56049 R8 2.49711 0.00005 -0.00004 0.00013 0.00009 2.49720 R9 2.55220 -0.00009 0.00008 -0.00015 -0.00007 2.55213 R10 2.49628 0.00001 -0.00007 0.00003 -0.00004 2.49624 R11 2.53525 -0.00005 0.00006 -0.00013 -0.00007 2.53518 R12 2.74886 0.00001 0.00002 0.00002 0.00003 2.74889 R13 2.45714 0.00002 -0.00003 0.00004 0.00001 2.45715 R14 2.60354 -0.00005 0.00016 -0.00014 0.00002 2.60356 R15 2.18807 0.00000 0.00004 -0.00002 0.00003 2.18810 R16 2.04145 -0.00000 -0.00004 0.00003 -0.00002 2.04143 R17 2.04155 0.00000 -0.00005 0.00003 -0.00002 2.04154 R18 2.86581 -0.00005 0.00017 -0.00019 -0.00001 2.86580 R19 2.05460 -0.00000 -0.00005 0.00002 -0.00004 2.05456 R20 2.06631 0.00002 -0.00012 0.00010 -0.00003 2.06628 R21 2.94190 0.00005 0.00000 0.00028 0.00028 2.94218 R22 2.78019 0.00001 -0.00007 0.00002 -0.00005 2.78014 R23 2.80342 -0.00001 -0.00013 0.00000 -0.00013 2.80329 R24 2.78445 0.00001 0.00006 -0.00001 0.00005 2.78450 R25 2.97837 -0.00001 -0.00026 -0.00000 -0.00026 2.97811 R26 2.54410 -0.00003 0.00007 -0.00007 0.00000 2.54410 R27 2.04646 0.00000 -0.00001 0.00001 0.00000 2.04646 R28 2.74947 -0.00001 0.00004 -0.00008 -0.00004 2.74944 R29 2.53968 0.00001 0.00005 0.00003 0.00008 2.53976 R30 2.05677 -0.00001 0.00000 -0.00002 -0.00002 2.05674 R31 2.51484 0.00001 -0.00009 0.00008 -0.00000 2.51484 R32 2.79233 0.00000 0.00008 -0.00004 0.00003 2.79236 R33 2.05124 0.00001 -0.00005 0.00004 -0.00000 2.05123 R34 2.58532 -0.00000 0.00001 -0.00001 -0.00000 2.58531 R35 2.04109 -0.00000 -0.00004 0.00001 -0.00003 2.04106 R36 2.78752 0.00000 0.00001 0.00000 0.00001 2.78754 R37 2.64783 -0.00002 0.00007 -0.00006 0.00001 2.64784 R38 2.64686 -0.00008 0.00018 -0.00021 -0.00003 2.64683 R39 2.61845 0.00006 -0.00005 0.00012 0.00007 2.61853 R40 2.04960 -0.00000 -0.00006 0.00002 -0.00004 2.04956 R41 2.64578 -0.00005 0.00008 -0.00012 -0.00004 2.64574 R42 2.04865 -0.00001 -0.00002 -0.00001 -0.00003 2.04862 R43 2.64362 -0.00002 0.00007 -0.00007 0.00000 2.64362 R44 2.71759 0.00005 -0.00017 0.00017 0.00000 2.71759 R45 2.62062 0.00007 -0.00012 0.00016 0.00004 2.62067 R46 2.04896 -0.00001 -0.00001 -0.00003 -0.00004 2.04892 R47 2.04738 0.00001 -0.00006 0.00005 -0.00000 2.04738 A1 1.55330 -0.00004 0.00005 -0.00011 -0.00006 1.55323 A2 1.87011 0.00002 -0.00004 0.00012 0.00008 1.87019 A3 1.79483 -0.00010 -0.00002 -0.00018 -0.00020 1.79463 A4 1.79467 -0.00004 -0.00002 -0.00006 -0.00007 1.79460 A5 1.91146 0.00004 -0.00000 0.00006 0.00005 1.91152 A6 2.09708 0.00002 -0.00025 0.00019 -0.00006 2.09702 A7 2.27463 -0.00005 0.00026 -0.00025 0.00000 2.27463 A8 1.94971 -0.00001 -0.00002 -0.00002 -0.00004 1.94967 A9 1.99907 0.00007 0.00003 0.00011 0.00014 1.99921 A10 2.15924 -0.00004 0.00006 -0.00014 -0.00008 2.15916 A11 2.12488 -0.00002 -0.00010 0.00003 -0.00006 2.12481 A12 1.92471 0.00004 0.00001 0.00007 0.00008 1.92480 A13 2.21658 -0.00002 0.00013 -0.00009 0.00004 2.21662 A14 2.14187 -0.00002 -0.00014 0.00002 -0.00012 2.14175 A15 1.92537 0.00003 -0.00010 0.00015 0.00005 1.92541 A16 1.88739 -0.00001 0.00019 -0.00013 0.00006 1.88745 A17 1.90377 -0.00001 0.00002 -0.00008 -0.00006 1.90371 A18 1.96141 -0.00001 0.00023 -0.00015 0.00007 1.96148 A19 1.87400 0.00001 -0.00033 0.00022 -0.00011 1.87390 A20 1.91137 0.00000 -0.00001 -0.00001 -0.00002 1.91136 A21 1.97919 -0.00001 -0.00024 0.00013 -0.00011 1.97908 A22 2.00868 0.00001 -0.00009 0.00008 -0.00001 2.00867 A23 2.00114 0.00000 -0.00003 -0.00007 -0.00010 2.00104 A24 2.11789 0.00000 0.00029 -0.00014 0.00015 2.11804 A25 2.10619 0.00001 0.00027 -0.00003 0.00024 2.10642 A26 2.03524 0.00002 -0.00019 -0.00001 -0.00020 2.03504 A27 2.14758 -0.00002 -0.00018 -0.00013 -0.00031 2.14727 A28 1.94504 -0.00000 0.00005 0.00002 0.00007 1.94511 A29 2.07612 0.00001 0.00015 0.00014 0.00030 2.07641 A30 2.10590 -0.00000 0.00012 -0.00001 0.00011 2.10601 A31 2.10055 -0.00000 0.00027 -0.00012 0.00015 2.10070 A32 2.08481 0.00001 -0.00017 0.00010 -0.00006 2.08475 A33 2.09772 -0.00000 -0.00010 0.00002 -0.00008 2.09764 A34 2.11110 -0.00005 0.00012 -0.00023 -0.00011 2.11099 A35 2.07427 0.00003 0.00013 0.00004 0.00016 2.07443 A36 2.08048 0.00002 -0.00030 0.00019 -0.00010 2.08038 A37 2.01117 -0.00001 -0.00002 0.00004 0.00002 2.01119 A38 2.06732 0.00002 -0.00008 0.00011 0.00003 2.06734 A39 2.18364 -0.00002 0.00008 -0.00017 -0.00009 2.18355 A40 2.16325 -0.00001 0.00009 -0.00013 -0.00005 2.16320 A41 2.06270 -0.00001 -0.00017 0.00001 -0.00015 2.06255 A42 2.13317 0.00000 0.00009 -0.00007 0.00002 2.13320 A43 2.07732 0.00000 0.00010 0.00007 0.00018 2.07750 A44 2.18329 0.00001 0.00006 0.00001 0.00006 2.18335 A45 2.03362 -0.00003 -0.00016 -0.00000 -0.00017 2.03346 A46 2.13176 0.00000 -0.00010 0.00009 -0.00002 2.13174 A47 1.93708 -0.00002 0.00011 -0.00022 -0.00011 1.93696 A48 1.94739 0.00001 0.00004 0.00002 0.00006 1.94746 A49 1.99294 0.00002 -0.00006 0.00010 0.00004 1.99299 A50 2.19258 0.00001 -0.00009 0.00004 -0.00005 2.19253 A51 2.09760 -0.00003 0.00014 -0.00013 0.00001 2.09760 A52 1.93220 0.00003 -0.00003 0.00011 0.00008 1.93227 A53 2.10151 -0.00004 0.00016 -0.00022 -0.00006 2.10145 A54 2.24947 0.00000 -0.00013 0.00011 -0.00002 2.24945 A55 1.99655 -0.00001 0.00006 -0.00007 -0.00001 1.99653 A56 2.07832 -0.00001 0.00002 -0.00003 -0.00000 2.07832 A57 2.20829 0.00002 -0.00008 0.00010 0.00002 2.20831 A58 2.11676 0.00002 -0.00009 0.00008 -0.00001 2.11675 A59 2.08720 -0.00000 0.00003 -0.00003 0.00001 2.08721 A60 2.07922 -0.00001 0.00006 -0.00006 -0.00000 2.07922 A61 2.10662 0.00001 -0.00004 0.00003 -0.00000 2.10662 A62 2.10024 -0.00000 0.00006 -0.00002 0.00005 2.10028 A63 2.07629 -0.00001 -0.00003 -0.00002 -0.00004 2.07625 A64 2.08745 -0.00000 -0.00007 0.00003 -0.00004 2.08741 A65 2.10298 -0.00000 -0.00003 0.00000 -0.00003 2.10295 A66 2.09275 0.00000 0.00010 -0.00003 0.00007 2.09282 A67 2.09925 -0.00001 0.00014 -0.00006 0.00008 2.09933 A68 2.09107 0.00000 -0.00009 0.00005 -0.00003 2.09104 A69 2.09286 0.00000 -0.00005 0.00001 -0.00004 2.09282 A70 2.08807 -0.00000 -0.00008 0.00001 -0.00007 2.08800 A71 2.09224 0.00000 0.00008 -0.00001 0.00007 2.09231 A72 2.10288 -0.00000 0.00001 -0.00000 0.00000 2.10288 A73 2.10574 0.00001 -0.00001 0.00005 0.00004 2.10578 A74 2.07746 -0.00000 0.00005 -0.00002 0.00002 2.07749 A75 2.09998 -0.00001 -0.00004 -0.00003 -0.00006 2.09992 A76 3.14116 0.00002 0.00030 -0.00009 0.00021 3.14136 A77 3.14146 0.00001 -0.00011 0.00054 0.00043 3.14189 D1 0.00969 -0.00001 -0.00006 -0.00016 -0.00022 0.00948 D2 3.13872 -0.00000 -0.00014 0.00004 -0.00009 3.13863 D3 -0.01093 0.00001 0.00006 0.00016 0.00022 -0.01071 D4 3.12623 0.00000 0.00001 0.00006 0.00007 3.12630 D5 -0.89241 0.00001 -0.00020 0.00015 -0.00005 -0.89246 D6 1.65477 0.00002 -0.00016 0.00020 0.00004 1.65481 D7 2.87532 -0.00000 -0.00030 0.00012 -0.00018 2.87514 D8 -0.00725 0.00001 0.00005 0.00019 0.00024 -0.00701 D9 3.13427 -0.00000 -0.00003 -0.00002 -0.00006 3.13421 D10 0.00604 -0.00001 -0.00012 -0.00000 -0.00012 0.00593 D11 -3.12879 -0.00000 -0.00033 0.00009 -0.00023 -3.12903 D12 -0.00123 0.00001 -0.00010 0.00027 0.00017 -0.00106 D13 3.13485 0.00000 0.00047 -0.00027 0.00019 3.13505 D14 0.00536 -0.00001 0.00003 -0.00029 -0.00026 0.00510 D15 -3.13617 0.00000 0.00012 -0.00008 0.00004 -3.13613 D16 -0.00323 -0.00000 0.00014 -0.00018 -0.00003 -0.00326 D17 3.13195 -0.00000 0.00035 -0.00027 0.00008 3.13203 D18 -3.13858 0.00001 -0.00050 0.00044 -0.00006 -3.13864 D19 -0.00340 0.00000 -0.00030 0.00035 0.00005 -0.00335 D20 -0.83674 -0.00001 -0.00068 0.00002 -0.00065 -0.83740 D21 -2.98815 -0.00000 -0.00102 0.00020 -0.00081 -2.98896 D22 1.21761 0.00001 -0.00112 0.00033 -0.00079 1.21682 D23 2.29804 -0.00002 0.00002 -0.00065 -0.00062 2.29742 D24 0.14664 -0.00001 -0.00032 -0.00047 -0.00078 0.14586 D25 -1.93079 -0.00000 -0.00042 -0.00034 -0.00076 -1.93155 D26 -0.00555 0.00001 0.00003 0.00011 0.00015 -0.00540 D27 -3.13533 0.00000 0.00011 -0.00008 0.00003 -3.13529 D28 -0.00325 0.00000 0.00001 0.00002 0.00003 -0.00322 D29 -3.13753 -0.00000 0.00001 0.00000 0.00001 -3.13752 D30 1.20032 0.00001 0.00047 0.00008 0.00055 1.20086 D31 -1.30542 -0.00000 0.00058 -0.00007 0.00051 -1.30490 D32 -2.60904 0.00002 0.00044 0.00010 0.00054 -2.60850 D33 -2.97518 0.00000 0.00079 -0.00008 0.00070 -2.97447 D34 0.80227 -0.00001 0.00091 -0.00023 0.00067 0.80294 D35 -0.50135 0.00001 0.00076 -0.00007 0.00070 -0.50066 D36 -0.87229 0.00000 0.00070 -0.00004 0.00066 -0.87164 D37 2.90516 -0.00001 0.00082 -0.00019 0.00063 2.90578 D38 1.60153 0.00001 0.00067 -0.00002 0.00065 1.60218 D39 -0.04057 -0.00002 -0.00033 -0.00032 -0.00064 -0.04121 D40 -2.56192 -0.00000 0.00022 -0.00010 0.00012 -2.56180 D41 2.45526 -0.00001 -0.00049 -0.00015 -0.00064 2.45462 D42 -0.06609 0.00001 0.00006 0.00007 0.00012 -0.06597 D43 0.07287 0.00001 0.00001 0.00006 0.00008 0.07295 D44 2.66519 -0.00000 -0.00011 0.00012 0.00001 2.66520 D45 -2.39318 0.00000 0.00011 -0.00002 0.00009 -2.39309 D46 0.19914 -0.00000 -0.00001 0.00003 0.00002 0.19916 D47 -2.88446 0.00002 0.00130 0.00021 0.00151 -2.88295 D48 0.27240 0.00001 0.00123 0.00000 0.00123 0.27363 D49 -0.29374 -0.00000 0.00074 -0.00003 0.00071 -0.29303 D50 2.86312 -0.00001 0.00067 -0.00024 0.00043 2.86356 D51 2.28060 0.00000 0.00130 0.00022 0.00152 2.28212 D52 -0.84573 0.00000 0.00123 0.00001 0.00124 -0.84448 D53 0.08759 -0.00000 -0.00193 -0.00024 -0.00217 0.08542 D54 3.08121 -0.00001 -0.00169 -0.00012 -0.00181 3.07940 D55 -2.46166 -0.00000 -0.00133 -0.00003 -0.00136 -2.46302 D56 0.53196 -0.00000 -0.00109 0.00009 -0.00100 0.53096 D57 1.25819 -0.00002 -0.00192 -0.00034 -0.00226 1.25593 D58 -2.03137 -0.00002 -0.00168 -0.00022 -0.00190 -2.03327 D59 -0.19790 -0.00001 -0.00046 -0.00014 -0.00059 -0.19850 D60 -2.55279 0.00000 -0.00054 0.00001 -0.00054 -2.55333 D61 2.32324 0.00000 0.00014 0.00015 0.00029 2.32353 D62 -0.03165 0.00001 0.00005 0.00030 0.00035 -0.03130 D63 3.13605 0.00000 -0.00024 0.00010 -0.00015 3.13590 D64 -0.20679 0.00000 -0.00051 0.00012 -0.00039 -0.20718 D65 -0.02092 0.00001 -0.00018 0.00031 0.00013 -0.02079 D66 2.91942 0.00001 -0.00044 0.00033 -0.00011 2.91931 D67 -2.82753 -0.00001 0.00029 -0.00026 0.00004 -2.82749 D68 0.52177 0.00000 0.00041 -0.00013 0.00029 0.52206 D69 0.51104 0.00000 0.00056 -0.00025 0.00031 0.51135 D70 -2.42285 0.00001 0.00068 -0.00012 0.00055 -2.42229 D71 -0.27529 -0.00000 -0.00102 0.00035 -0.00066 -0.27595 D72 2.64280 -0.00001 -0.00117 0.00026 -0.00091 2.64188 D73 2.73132 0.00001 0.00151 -0.00011 0.00140 2.73272 D74 -0.25604 0.00001 0.00128 -0.00024 0.00103 -0.25501 D75 -0.12923 -0.00002 0.00048 -0.00007 0.00040 -0.12883 D76 2.99910 -0.00001 0.00039 0.00014 0.00053 2.99964 D77 1.18782 0.00002 0.00054 0.00012 0.00066 1.18849 D78 -1.96703 0.00002 0.00046 0.00033 0.00079 -1.96623 D79 -2.74452 -0.00000 0.00065 -0.00012 0.00054 -2.74398 D80 0.38382 0.00000 0.00057 0.00010 0.00066 0.38448 D81 0.01049 -0.00001 -0.00006 -0.00014 -0.00019 0.01030 D82 -3.13905 -0.00001 -0.00005 -0.00012 -0.00017 -3.13922 D83 -3.12619 -0.00000 -0.00000 -0.00002 -0.00003 -3.12622 D84 0.00745 0.00000 0.00001 -0.00001 -0.00000 0.00745 D85 -3.01399 -0.00000 -0.00003 -0.00001 -0.00005 -3.01403 D86 0.12846 -0.00000 -0.00006 -0.00001 -0.00007 0.12839 D87 0.13589 -0.00000 -0.00004 -0.00003 -0.00007 0.13582 D88 -3.00485 -0.00000 -0.00007 -0.00002 -0.00009 -3.00494 D89 -3.13345 -0.00000 0.00001 -0.00002 -0.00000 -3.13345 D90 0.01738 0.00000 -0.00003 0.00003 -0.00000 0.01738 D91 0.00729 -0.00000 0.00004 -0.00002 0.00002 0.00731 D92 -3.12506 0.00000 -0.00001 0.00003 0.00002 -3.12504 D93 3.13498 0.00000 -0.00000 0.00001 0.00001 3.13499 D94 -0.00524 0.00000 -0.00000 0.00002 0.00002 -0.00521 D95 -0.00578 0.00000 -0.00003 0.00001 -0.00001 -0.00579 D96 3.13719 0.00000 -0.00003 0.00003 -0.00000 3.13719 D97 -0.00376 -0.00000 -0.00002 0.00001 -0.00001 -0.00377 D98 -3.14084 0.00000 -0.00003 0.00002 -0.00001 -3.14085 D99 3.12872 -0.00000 0.00003 -0.00004 -0.00001 3.12871 D100 -0.00836 -0.00000 0.00002 -0.00003 -0.00001 -0.00837 D101 -0.00136 0.00000 -0.00001 0.00001 -0.00000 -0.00136 D102 -3.14037 -0.00000 0.00001 -0.00003 -0.00002 -3.14039 D103 3.13575 -0.00000 -0.00000 -0.00000 -0.00000 3.13574 D104 -0.00326 -0.00000 0.00002 -0.00004 -0.00002 -0.00328 D105 0.00285 -0.00000 0.00002 -0.00002 0.00001 0.00286 D106 -3.14008 0.00000 0.00002 -0.00000 0.00001 -3.14007 D107 -3.14132 0.00000 -0.00000 0.00002 0.00002 -3.14130 D108 -0.00108 0.00000 -0.00001 0.00004 0.00003 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14096 -0.00000 -0.00000 -0.00001 -0.00001 3.14095 D111 -3.13948 -0.00000 0.00000 -0.00001 -0.00001 -3.13948 D112 0.00072 -0.00000 0.00000 -0.00002 -0.00002 0.00070 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.004789 0.000006 NO RMS Displacement 0.000902 0.000004 NO Predicted change in Energy=-2.638644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.607463 5.318389 7.277951 2 9 0 -1.119094 7.951000 3.834973 3 9 0 3.885181 9.617892 3.853880 4 8 0 3.104567 5.630643 4.900709 5 1 0 3.258848 5.388647 3.965871 6 7 0 5.283921 7.426413 0.956809 7 7 0 4.375796 6.029316 2.470523 8 7 0 4.960022 7.077827 3.089582 9 7 0 2.045602 7.545880 8.476728 10 7 0 -0.363416 9.393863 15.462872 11 6 0 4.593017 6.285005 1.192886 12 6 0 5.492857 7.899648 2.172809 13 6 0 4.933018 7.177265 4.540578 14 6 0 3.528800 6.933950 5.059027 15 6 0 2.414904 8.012546 4.917928 16 6 0 1.055788 7.523505 4.579948 17 6 0 0.111378 8.381203 4.149936 18 6 0 0.346669 9.812323 4.265633 19 6 0 1.635780 10.187691 4.205770 20 6 0 2.660715 9.352203 4.355714 21 6 0 3.059790 7.586521 6.291333 22 6 0 2.276390 6.927105 7.356659 23 6 0 0.976410 5.536173 8.857025 24 6 0 1.309027 6.770218 9.345048 25 6 0 0.949418 7.317827 10.666685 26 6 0 0.335197 6.520846 11.641803 27 6 0 -0.006186 7.050243 12.876007 28 6 0 0.270104 8.394714 13.152143 29 6 0 0.888516 9.199912 12.189714 30 6 0 1.224240 8.660171 10.957165 31 6 0 -0.080932 8.948380 14.432114 32 1 0 4.240197 5.625608 0.413328 33 1 0 6.006449 8.813011 2.435704 34 1 0 0.824437 6.471861 4.695201 35 1 0 -0.476531 10.449032 4.584250 36 1 0 3.686495 8.378695 6.688747 37 1 0 0.399845 4.753655 9.328000 38 1 0 0.127388 5.475030 11.443309 39 1 0 -0.480675 6.430344 13.628215 40 1 0 1.100738 10.239895 12.411010 41 1 0 1.702948 9.273864 10.203487 42 1 0 5.313614 8.156633 4.819945 43 1 0 5.576304 6.401053 4.963976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.120435 0.000000 3 F 5.949621 5.274623 0.000000 4 O 2.826676 4.935500 4.195637 0.000000 5 H 3.701605 5.074363 4.276839 0.977899 0.000000 6 N 7.610319 7.039718 3.892567 4.850642 4.160273 7 N 5.592892 5.978997 3.877146 2.771419 1.973346 8 N 5.646035 6.186573 2.862056 2.969383 2.552490 9 N 2.567245 5.632522 5.389620 4.192547 5.145236 10 N 9.353437 11.741419 12.364038 11.736610 12.702109 11 C 6.846597 6.510328 4.323200 4.048657 3.205138 12 C 6.915321 6.817868 2.891883 4.277120 3.809330 13 C 4.691263 6.142035 2.743387 2.421770 2.516404 14 C 3.350403 4.912802 2.963601 1.379728 1.912022 15 C 3.671532 3.696717 2.423025 2.479797 2.916076 16 C 3.527903 2.338344 3.594315 2.807723 3.128607 17 C 4.626400 1.341021 3.982290 4.133814 4.346934 18 C 5.555097 2.407997 3.567690 5.049334 5.304673 19 C 5.757534 3.567857 2.346977 4.838074 5.071757 20 C 5.091214 4.064664 1.349721 3.787352 4.027346 21 C 2.868291 4.861030 3.278554 2.400270 3.205939 22 C 1.744026 4.997994 4.700851 2.897996 3.850912 23 C 1.714390 5.953447 7.081867 4.493374 5.399507 24 C 2.543573 6.136036 6.700652 4.926940 5.886092 25 C 3.989273 7.166026 7.766808 6.382612 7.345483 26 C 4.701890 8.068884 9.101968 7.341949 8.291534 27 C 6.077945 9.153700 10.155508 8.677409 9.633892 28 C 6.764498 9.430610 10.051002 9.152072 10.117145 29 C 6.301470 8.682855 8.867967 8.413094 9.368874 30 C 4.985076 7.531251 7.645553 7.028110 7.982524 31 C 8.198144 10.694482 11.317125 10.583122 11.548510 32 H 7.358581 6.770310 5.282212 4.628852 3.693204 33 H 7.416927 7.312618 2.675600 4.962322 4.649408 34 H 2.935000 2.589432 4.469171 2.439032 2.762541 35 H 6.158129 2.685976 4.499862 6.011762 6.320043 36 H 3.746333 5.605410 3.100251 3.329791 4.066611 37 H 2.445398 6.534794 8.110139 5.261705 6.109791 38 H 4.423275 8.097587 9.427818 7.189814 8.107131 39 H 6.776623 9.931141 11.169547 9.469046 10.412975 40 H 7.129256 9.149596 9.020226 9.036877 9.975591 41 H 4.920738 7.090265 6.722946 6.584607 7.511564 42 H 5.275697 6.510927 2.260305 3.356641 3.551514 43 H 4.719994 6.964577 3.800035 2.589791 2.718783 6 7 8 9 10 6 N 0.000000 7 N 2.251201 0.000000 8 N 2.185211 1.350529 0.000000 9 N 8.188417 6.618479 6.142822 0.000000 10 N 15.690416 14.233110 13.667528 7.617389 0.000000 11 C 1.354952 1.320954 2.088232 7.818790 15.422831 12 C 1.321462 2.198773 1.341557 7.193617 14.599808 13 C 3.609517 2.431751 1.454650 4.895541 12.339450 14 C 4.489005 2.869863 2.438813 3.775582 11.377192 15 C 4.925980 3.710538 3.270195 3.608215 10.991948 16 C 5.568993 4.207698 4.202721 4.020587 11.133302 17 C 6.153283 5.151413 5.131519 4.812495 11.368087 18 C 6.404479 5.810974 5.490318 5.075082 11.227532 19 C 5.611536 5.273599 4.686973 5.038670 11.460771 20 C 4.705575 4.187723 3.473139 4.541356 11.511561 21 C 5.781829 4.330744 3.757773 2.409602 9.954996 22 C 7.088910 5.393316 5.043069 1.300269 8.874917 23 C 9.194622 7.251649 7.176995 2.307969 7.766216 24 C 9.305532 7.563934 7.249499 1.377742 6.863552 25 C 10.633975 8.976491 8.576423 2.459581 5.388586 26 C 11.810124 10.033962 9.738568 3.740839 4.831445 27 C 13.045844 11.336585 10.974429 4.879462 3.508851 28 C 13.221276 11.685410 11.179653 5.072713 2.595981 29 C 12.191926 10.801688 10.192782 4.226220 3.509774 30 C 10.863254 9.427449 8.852047 2.840572 4.833255 31 C 14.583617 13.094388 12.552419 6.477328 1.157892 32 H 2.151194 2.100814 3.128805 8.574503 16.182761 33 H 2.152169 3.226329 2.129185 7.334023 14.512741 34 H 5.896927 4.213928 4.477530 4.116395 11.220152 35 H 7.448313 6.895419 6.569259 5.471821 10.930261 36 H 6.026087 4.877308 4.033376 2.565733 9.716872 37 H 10.053591 8.028729 8.069377 3.351074 7.729861 38 H 11.847549 9.943193 9.783050 4.094944 5.635160 39 H 13.956621 12.175394 11.877845 5.845025 3.487429 40 H 12.514529 11.281323 10.572690 4.860973 3.489036 41 H 10.086501 8.801701 8.126423 2.466787 5.652025 42 H 3.931656 3.305263 2.069542 4.942164 12.125646 43 H 4.146594 2.792260 2.085948 5.110374 12.428355 11 12 13 14 15 11 C 0.000000 12 C 2.092136 0.000000 13 C 3.481202 2.538028 0.000000 14 C 4.062109 3.622202 1.516515 0.000000 15 C 4.648065 4.125800 2.679736 1.556934 0.000000 16 C 5.051540 5.061955 3.892858 2.587061 1.483438 17 C 5.763964 5.753369 4.985005 3.820964 2.456003 18 C 6.317849 5.875500 5.296576 4.363538 2.818205 19 C 5.749232 4.923933 4.477335 3.859845 2.417738 20 C 4.810922 3.859537 3.150855 2.663863 1.473495 21 C 5.480774 4.793757 2.596462 1.471189 1.575949 22 C 6.615977 6.177686 3.879506 2.616809 2.672971 23 C 8.507621 8.406132 6.081089 4.784691 4.870130 24 C 8.802145 8.379801 6.031743 4.829511 4.729242 25 C 10.202715 9.650249 7.308763 6.184368 5.973147 26 C 11.285588 10.870345 8.485177 7.328212 7.194500 27 C 12.579093 12.063143 9.689750 8.579909 8.373692 28 C 12.890394 12.168320 9.868333 8.845985 8.517541 29 C 11.964540 11.100858 8.885852 7.934254 7.524531 30 C 10.598642 9.796142 7.558216 6.563449 6.189465 31 C 14.290434 13.507684 11.230273 10.244162 9.880522 32 H 1.080277 3.136270 4.463388 4.878561 5.414849 33 H 3.151698 1.080335 2.873745 4.068346 4.438624 34 H 5.148137 5.495015 4.171563 2.767576 2.225512 35 H 7.385173 6.924450 6.322150 5.350130 3.795813 36 H 5.950614 4.887344 2.758964 2.183608 2.210612 37 H 9.279429 9.329138 7.024454 5.724350 5.842051 38 H 11.210221 10.982222 8.581339 7.379506 7.365617 39 H 13.431339 13.002626 10.604297 9.474201 9.314335 40 H 12.396914 11.383683 9.274145 8.418813 7.926815 41 H 9.923543 8.985749 6.848184 5.939226 5.480414 42 H 4.144611 2.665614 1.087226 2.176619 2.903942 43 H 3.898902 3.169126 1.093430 2.117849 3.548730 16 17 18 19 20 16 C 0.000000 17 C 1.346279 0.000000 18 C 2.416678 1.454940 0.000000 19 C 2.752143 2.364385 1.343984 0.000000 20 C 2.443401 2.735745 2.361066 1.330795 0.000000 21 C 2.636064 3.729642 4.051997 3.625391 2.650191 22 C 3.091227 4.133370 4.647876 4.579290 3.877431 23 C 4.716903 5.567689 6.305784 6.611018 6.136837 24 C 4.830915 5.569454 5.998415 6.180458 5.778162 25 C 6.091140 6.655907 6.896324 7.102861 6.848034 26 C 7.168986 7.722634 8.077241 8.392368 8.155470 27 C 8.377133 8.827774 9.049428 9.365503 9.219912 28 C 8.652099 9.003616 8.999196 9.225910 9.165640 29 C 7.794027 8.118636 7.966160 8.079447 8.033395 30 C 6.479913 6.903234 6.846472 6.934263 6.791282 31 C 10.019360 10.299604 10.212080 10.443232 10.450528 32 H 5.577024 6.213106 6.894084 6.479059 5.650193 33 H 5.547040 6.154422 6.031615 4.911784 3.895010 34 H 1.082941 2.109823 3.401687 3.834738 3.432716 35 H 3.302534 2.193212 1.088381 2.161806 3.331302 36 H 3.478362 4.384863 4.368204 3.693652 2.728183 37 H 5.535912 6.328875 7.156850 7.569248 7.140154 38 H 7.222458 7.851075 8.389233 8.767348 8.466653 39 H 9.242665 9.695058 9.989005 10.362408 10.216891 40 H 8.288928 8.525192 8.191374 8.222831 8.252837 41 H 5.925096 6.322611 6.114535 6.067305 5.926204 42 H 4.311326 5.250009 5.264894 4.246041 2.946654 43 H 4.673590 5.869333 6.282796 5.517357 4.192842 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889367 2.423992 0.000000 24 C 3.613405 2.216776 1.368089 0.000000 25 C 4.865139 3.587449 2.539664 1.475100 0.000000 26 C 6.098081 4.721836 3.022536 2.507113 1.401178 27 C 7.283251 5.973987 4.405692 3.778343 2.421959 28 C 7.450251 6.306083 5.207510 4.267589 2.792606 29 C 6.489096 5.518176 4.953536 3.764620 2.421893 30 C 5.127568 4.132091 3.772449 2.485565 1.400640 31 C 8.831258 7.726874 6.621386 5.705666 4.230695 32 H 6.307890 7.332140 9.052973 9.469820 10.900649 33 H 5.005292 6.456452 8.790467 8.601035 9.775387 34 H 2.964272 3.065742 4.268418 4.684540 6.032404 35 H 4.859390 5.260114 6.671119 6.275913 6.988118 36 H 1.085466 2.131107 4.486192 3.910944 4.943786 37 H 4.931712 3.483029 1.080083 2.212110 2.944331 38 H 6.292872 4.840190 2.722763 2.734316 2.162124 39 H 8.228091 6.868813 5.068224 4.654468 3.406384 40 H 6.951887 6.156557 5.896717 4.634886 3.406471 41 H 4.471364 3.733704 4.038707 2.675880 2.146728 42 H 2.751315 4.143837 6.478901 6.199631 7.343989 43 H 3.082216 4.109878 6.087929 6.126967 7.400638 26 27 28 29 30 26 C 0.000000 27 C 1.385664 0.000000 28 C 2.407643 1.400068 0.000000 29 C 2.789939 2.427461 1.398945 0.000000 30 C 2.415748 2.790658 2.408064 1.386798 0.000000 31 C 3.721817 2.455602 1.438089 2.455902 3.723145 32 H 11.921791 13.243101 13.627435 12.755104 11.378799 33 H 11.053025 12.176168 12.162347 11.021962 9.772828 34 H 6.963981 8.243182 8.690484 7.975844 6.645354 35 H 8.117795 8.973642 8.842312 7.827308 6.834230 36 H 6.262233 7.326859 7.310777 6.226052 4.935719 37 H 2.912185 4.245884 5.281875 5.310123 4.312154 38 H 1.084581 2.133486 3.386006 3.874427 3.403608 39 H 2.149342 1.084080 2.156168 3.408001 3.874709 40 H 3.874152 3.408135 2.154976 1.084239 2.150452 41 H 3.393907 3.874015 3.394189 2.147991 1.083425 42 H 8.602219 9.717228 9.742648 8.659297 7.392023 43 H 8.489813 9.704941 9.958741 9.056504 7.743539 31 32 33 34 35 31 C 0.000000 32 H 15.041254 0.000000 33 H 13.453192 4.167636 0.000000 34 H 10.087632 5.542382 6.118787 0.000000 35 H 9.969398 7.931552 7.022951 4.186014 0.000000 36 H 8.630051 6.875097 4.864071 3.975125 5.103526 37 H 6.624111 9.745767 9.768118 4.959369 7.463814 38 H 4.586994 11.772780 11.262434 6.856859 8.494240 39 H 2.673304 14.055869 13.154169 9.027944 9.896625 40 H 2.673801 13.232241 11.207530 8.591166 7.986845 41 H 4.601027 10.751494 8.892185 6.242132 6.140601 42 H 11.050873 5.193898 2.568162 4.796533 6.231887 43 H 11.319843 4.805714 3.520614 4.759989 7.291580 36 37 38 39 40 36 H 0.000000 37 H 5.559554 0.000000 38 H 6.610928 2.251476 0.000000 39 H 8.325719 4.698771 2.460931 0.000000 40 H 6.549389 6.332063 4.958608 4.300596 0.000000 41 H 4.133907 4.785065 4.295427 4.958082 2.483753 42 H 2.487820 7.486518 8.829320 10.683608 8.928190 43 H 3.233772 6.968096 8.516452 10.571513 9.498722 41 42 43 41 H 0.000000 42 H 6.577814 0.000000 43 H 7.120984 1.780958 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3268480 0.0637273 0.0618053 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5708557117 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000735 -0.000127 0.000058 Rot= 1.000000 0.000001 0.000009 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1798 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2855 2700. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023290 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009906 0.000006599 -0.000004523 2 9 -0.000063960 -0.000039887 -0.000008324 3 9 -0.000041905 0.000003392 0.000016174 4 8 0.000004636 0.000075077 0.000006156 5 1 0.000011387 -0.000022270 -0.000021603 6 7 -0.000000366 -0.000011705 -0.000055916 7 7 0.000013346 0.000014206 0.000045087 8 7 0.000010508 -0.000059452 -0.000046829 9 7 -0.000020570 -0.000019544 0.000025101 10 7 -0.000000289 -0.000013411 -0.000033285 11 6 0.000003246 0.000046684 0.000024978 12 6 -0.000027641 -0.000014399 0.000075424 13 6 -0.000075305 0.000017197 0.000007416 14 6 0.000088660 -0.000074350 -0.000035591 15 6 -0.000075227 0.000054872 0.000053709 16 6 -0.000022117 -0.000019781 -0.000011531 17 6 0.000113617 0.000080585 0.000022168 18 6 -0.000023039 -0.000057346 -0.000015437 19 6 -0.000015204 0.000027946 0.000001780 20 6 0.000066022 -0.000002049 -0.000023301 21 6 -0.000026798 -0.000009944 0.000000491 22 6 -0.000006344 -0.000045903 0.000001775 23 6 0.000010803 0.000044052 0.000003649 24 6 0.000018853 0.000017923 -0.000016441 25 6 0.000008276 0.000036051 0.000015963 26 6 0.000018763 0.000025246 -0.000032408 27 6 0.000008363 0.000045940 0.000011602 28 6 0.000001814 -0.000034406 -0.000046670 29 6 -0.000023961 -0.000008536 0.000051079 30 6 -0.000008282 -0.000092140 -0.000039907 31 6 -0.000002776 0.000026757 0.000085741 32 1 0.000003273 0.000004414 -0.000015892 33 1 0.000003623 0.000015079 -0.000010450 34 1 -0.000008483 -0.000004033 -0.000003665 35 1 0.000012593 0.000015060 0.000001906 36 1 0.000005506 0.000020881 -0.000003166 37 1 -0.000001617 -0.000016425 -0.000011019 38 1 -0.000000269 -0.000014685 -0.000004503 39 1 -0.000000676 -0.000001353 0.000004637 40 1 -0.000000972 -0.000003202 0.000003076 41 1 0.000007176 0.000006143 -0.000012394 42 1 0.000001543 0.000002289 -0.000003461 43 1 0.000023890 -0.000021573 -0.000001596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113617 RMS 0.000033172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073433 RMS 0.000016073 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.83D-07 DEPred=-2.64D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.74D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00562 0.01053 0.01103 0.01142 Eigenvalues --- 0.01446 0.01475 0.01667 0.01706 0.01787 Eigenvalues --- 0.01816 0.01839 0.01917 0.02009 0.02076 Eigenvalues --- 0.02092 0.02139 0.02151 0.02155 0.02173 Eigenvalues --- 0.02182 0.02197 0.02206 0.02213 0.02214 Eigenvalues --- 0.02331 0.02382 0.02410 0.02455 0.02524 Eigenvalues --- 0.02530 0.02561 0.02676 0.02928 0.03522 Eigenvalues --- 0.03686 0.04724 0.05732 0.05899 0.06887 Eigenvalues --- 0.08017 0.09146 0.09195 0.11325 0.12791 Eigenvalues --- 0.13805 0.15514 0.15801 0.15974 0.15993 Eigenvalues --- 0.16000 0.16001 0.16007 0.16035 0.16223 Eigenvalues --- 0.16386 0.17683 0.18034 0.20352 0.21072 Eigenvalues --- 0.21971 0.22395 0.22930 0.23234 0.23347 Eigenvalues --- 0.23718 0.24023 0.24361 0.24573 0.24656 Eigenvalues --- 0.24997 0.25110 0.25299 0.25962 0.26810 Eigenvalues --- 0.29351 0.30200 0.30510 0.31446 0.32353 Eigenvalues --- 0.33270 0.33401 0.34340 0.34526 0.34968 Eigenvalues --- 0.35058 0.35142 0.35234 0.35300 0.35405 Eigenvalues --- 0.35436 0.35525 0.35594 0.35651 0.35702 Eigenvalues --- 0.35922 0.35968 0.36769 0.40097 0.41912 Eigenvalues --- 0.42485 0.43205 0.43943 0.45741 0.46423 Eigenvalues --- 0.46953 0.47754 0.48362 0.48756 0.49671 Eigenvalues --- 0.51114 0.51590 0.52075 0.52961 0.54556 Eigenvalues --- 0.55145 0.56545 0.58403 0.59866 0.60677 Eigenvalues --- 0.63490 0.65539 1.30499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.10589893D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25184 0.40599 -0.72755 -0.10491 0.10112 RFO-DIIS coefs: 0.11544 0.01302 -0.02616 -0.02879 0.00000 Iteration 1 RMS(Cart)= 0.00081552 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29573 -0.00003 0.00008 -0.00013 -0.00004 3.29569 R2 3.23973 0.00001 -0.00005 0.00005 -0.00000 3.23972 R3 2.53416 0.00007 0.00009 0.00005 0.00014 2.53430 R4 2.55060 -0.00004 -0.00009 0.00001 -0.00008 2.55052 R5 1.84796 0.00003 -0.00025 0.00019 -0.00006 1.84790 R6 2.60731 -0.00005 0.00004 -0.00012 -0.00008 2.60723 R7 2.56049 -0.00002 0.00010 -0.00008 0.00003 2.56052 R8 2.49720 0.00002 0.00012 -0.00005 0.00007 2.49727 R9 2.55213 -0.00005 -0.00010 0.00000 -0.00010 2.55203 R10 2.49624 0.00002 -0.00002 0.00003 0.00001 2.49625 R11 2.53518 -0.00003 -0.00010 0.00002 -0.00007 2.53510 R12 2.74889 -0.00002 0.00002 -0.00004 -0.00001 2.74888 R13 2.45715 0.00000 0.00003 -0.00002 0.00001 2.45716 R14 2.60356 -0.00005 -0.00005 -0.00000 -0.00005 2.60350 R15 2.18810 -0.00003 0.00003 -0.00004 -0.00001 2.18809 R16 2.04143 0.00001 -0.00001 0.00002 0.00001 2.04144 R17 2.04154 0.00001 -0.00001 0.00002 0.00001 2.04155 R18 2.86580 -0.00005 -0.00007 -0.00005 -0.00012 2.86568 R19 2.05456 0.00000 -0.00003 0.00001 -0.00002 2.05454 R20 2.06628 0.00003 -0.00000 0.00005 0.00005 2.06634 R21 2.94218 0.00005 0.00028 0.00011 0.00039 2.94257 R22 2.78014 0.00002 -0.00002 0.00001 -0.00001 2.78013 R23 2.80329 0.00000 -0.00010 0.00001 -0.00008 2.80321 R24 2.78450 0.00002 0.00003 0.00001 0.00003 2.78454 R25 2.97811 0.00000 -0.00016 0.00002 -0.00014 2.97797 R26 2.54410 -0.00002 -0.00003 0.00001 -0.00002 2.54408 R27 2.04646 0.00001 -0.00000 0.00001 0.00001 2.04647 R28 2.74944 -0.00003 -0.00003 -0.00011 -0.00014 2.74930 R29 2.53976 -0.00000 0.00007 -0.00000 0.00007 2.53983 R30 2.05674 -0.00000 -0.00003 0.00003 -0.00001 2.05673 R31 2.51484 0.00002 0.00002 0.00004 0.00006 2.51490 R32 2.79236 -0.00000 0.00002 -0.00001 0.00001 2.79237 R33 2.05123 0.00002 0.00000 0.00003 0.00003 2.05127 R34 2.58531 -0.00001 0.00001 -0.00003 -0.00002 2.58530 R35 2.04106 0.00001 -0.00003 0.00004 0.00001 2.04107 R36 2.78754 -0.00000 0.00002 -0.00001 0.00000 2.78754 R37 2.64784 -0.00003 0.00000 -0.00003 -0.00003 2.64781 R38 2.64683 -0.00007 -0.00009 -0.00003 -0.00011 2.64671 R39 2.61853 0.00003 0.00011 -0.00004 0.00006 2.61859 R40 2.04956 0.00001 -0.00004 0.00005 0.00002 2.04958 R41 2.64574 -0.00004 -0.00007 0.00000 -0.00007 2.64568 R42 2.04862 0.00000 -0.00004 0.00003 -0.00000 2.04861 R43 2.64362 -0.00003 -0.00001 -0.00003 -0.00004 2.64358 R44 2.71759 0.00005 0.00003 0.00007 0.00010 2.71770 R45 2.62067 0.00005 0.00009 -0.00000 0.00009 2.62076 R46 2.04892 -0.00000 -0.00005 0.00003 -0.00002 2.04890 R47 2.04738 0.00002 0.00001 0.00002 0.00003 2.04741 A1 1.55323 -0.00002 -0.00013 0.00009 -0.00004 1.55320 A2 1.87019 0.00003 0.00015 -0.00003 0.00012 1.87031 A3 1.79463 -0.00003 -0.00022 0.00006 -0.00015 1.79447 A4 1.79460 -0.00002 -0.00004 -0.00007 -0.00011 1.79448 A5 1.91152 0.00002 0.00003 0.00006 0.00010 1.91162 A6 2.09702 0.00001 0.00001 0.00001 0.00002 2.09704 A7 2.27463 -0.00004 -0.00005 -0.00007 -0.00012 2.27451 A8 1.94967 0.00001 -0.00006 0.00008 0.00001 1.94968 A9 1.99921 0.00002 0.00012 0.00002 0.00014 1.99935 A10 2.15916 -0.00002 -0.00008 -0.00006 -0.00014 2.15903 A11 2.12481 0.00000 -0.00004 0.00004 -0.00000 2.12481 A12 1.92480 0.00001 0.00011 -0.00007 0.00003 1.92483 A13 2.21662 -0.00002 0.00002 -0.00008 -0.00006 2.21656 A14 2.14175 0.00001 -0.00013 0.00015 0.00003 2.14177 A15 1.92541 -0.00000 0.00002 -0.00002 0.00000 1.92542 A16 1.88745 -0.00000 0.00006 -0.00008 -0.00002 1.88743 A17 1.90371 -0.00001 -0.00007 -0.00001 -0.00008 1.90363 A18 1.96148 -0.00000 0.00001 0.00003 0.00004 1.96152 A19 1.87390 0.00001 -0.00002 0.00006 0.00005 1.87394 A20 1.91136 -0.00000 -0.00001 0.00001 0.00000 1.91136 A21 1.97908 -0.00001 -0.00007 0.00001 -0.00006 1.97902 A22 2.00867 0.00000 0.00002 -0.00010 -0.00008 2.00859 A23 2.00104 0.00001 -0.00002 0.00003 0.00001 2.00105 A24 2.11804 0.00001 0.00007 0.00005 0.00012 2.11816 A25 2.10642 0.00000 0.00012 0.00002 0.00014 2.10656 A26 2.03504 0.00000 -0.00012 -0.00011 -0.00023 2.03481 A27 2.14727 -0.00001 -0.00022 0.00003 -0.00019 2.14708 A28 1.94511 0.00000 0.00003 0.00006 0.00009 1.94520 A29 2.07641 0.00001 0.00024 -0.00001 0.00023 2.07664 A30 2.10601 -0.00000 0.00007 0.00001 0.00008 2.10608 A31 2.10070 -0.00001 0.00008 -0.00006 0.00002 2.10072 A32 2.08475 0.00002 -0.00002 0.00007 0.00004 2.08479 A33 2.09764 -0.00000 -0.00005 -0.00001 -0.00006 2.09758 A34 2.11099 -0.00004 -0.00015 -0.00002 -0.00017 2.11082 A35 2.07443 0.00001 0.00013 -0.00004 0.00009 2.07452 A36 2.08038 0.00003 -0.00002 0.00008 0.00006 2.08044 A37 2.01119 0.00000 0.00002 0.00008 0.00009 2.01128 A38 2.06734 0.00002 0.00004 0.00004 0.00007 2.06742 A39 2.18355 -0.00002 -0.00010 -0.00009 -0.00019 2.18336 A40 2.16320 -0.00001 -0.00010 -0.00002 -0.00012 2.16308 A41 2.06255 0.00001 -0.00009 0.00005 -0.00004 2.06251 A42 2.13320 -0.00001 -0.00003 -0.00004 -0.00007 2.13312 A43 2.07750 -0.00000 0.00017 -0.00001 0.00015 2.07765 A44 2.18335 0.00000 0.00008 0.00000 0.00008 2.18344 A45 2.03346 -0.00001 -0.00010 -0.00002 -0.00012 2.03333 A46 2.13174 -0.00000 0.00002 -0.00001 0.00001 2.13175 A47 1.93696 -0.00001 -0.00016 -0.00000 -0.00017 1.93680 A48 1.94746 0.00000 0.00002 0.00001 0.00003 1.94749 A49 1.99299 0.00001 0.00010 -0.00008 0.00002 1.99301 A50 2.19253 0.00002 -0.00001 0.00005 0.00004 2.19257 A51 2.09760 -0.00003 -0.00009 0.00003 -0.00006 2.09754 A52 1.93227 0.00001 0.00013 -0.00009 0.00004 1.93232 A53 2.10145 -0.00002 -0.00014 0.00002 -0.00012 2.10133 A54 2.24945 0.00001 0.00000 0.00007 0.00008 2.24953 A55 1.99653 -0.00001 -0.00004 0.00000 -0.00004 1.99650 A56 2.07832 -0.00001 -0.00001 0.00000 -0.00001 2.07830 A57 2.20831 0.00002 0.00006 -0.00000 0.00005 2.20836 A58 2.11675 0.00002 0.00003 0.00001 0.00003 2.11679 A59 2.08721 -0.00001 -0.00000 -0.00001 -0.00001 2.08720 A60 2.07922 -0.00001 -0.00003 0.00000 -0.00002 2.07920 A61 2.10662 0.00001 0.00001 -0.00000 0.00001 2.10663 A62 2.10028 -0.00001 0.00003 -0.00002 0.00001 2.10029 A63 2.07625 -0.00000 -0.00004 0.00002 -0.00002 2.07623 A64 2.08741 0.00001 -0.00003 0.00004 0.00001 2.08741 A65 2.10295 -0.00000 -0.00002 -0.00000 -0.00002 2.10293 A66 2.09282 -0.00001 0.00005 -0.00004 0.00001 2.09283 A67 2.09933 -0.00002 0.00004 -0.00006 -0.00001 2.09931 A68 2.09104 0.00001 -0.00002 0.00004 0.00002 2.09106 A69 2.09282 0.00001 -0.00003 0.00002 -0.00001 2.09281 A70 2.08800 0.00001 -0.00005 0.00004 -0.00001 2.08799 A71 2.09231 -0.00001 0.00005 -0.00003 0.00002 2.09233 A72 2.10288 -0.00000 0.00000 -0.00001 -0.00001 2.10287 A73 2.10578 0.00001 0.00005 -0.00002 0.00003 2.10581 A74 2.07749 -0.00001 0.00000 0.00001 0.00001 2.07750 A75 2.09992 -0.00000 -0.00005 0.00001 -0.00004 2.09988 A76 3.14136 0.00000 0.00026 -0.00015 0.00011 3.14147 A77 3.14189 -0.00002 -0.00015 -0.00007 -0.00022 3.14168 D1 0.00948 0.00000 -0.00001 0.00003 0.00002 0.00949 D2 3.13863 0.00000 0.00012 -0.00004 0.00009 3.13872 D3 -0.01071 -0.00000 0.00002 -0.00005 -0.00004 -0.01075 D4 3.12630 -0.00000 -0.00003 0.00005 0.00002 3.12632 D5 -0.89246 0.00001 -0.00005 0.00023 0.00017 -0.89229 D6 1.65481 0.00001 0.00000 0.00018 0.00019 1.65499 D7 2.87514 0.00000 -0.00014 0.00014 -0.00000 2.87513 D8 -0.00701 -0.00001 -0.00001 -0.00010 -0.00011 -0.00712 D9 3.13421 0.00000 -0.00003 0.00005 0.00001 3.13423 D10 0.00593 0.00000 0.00003 0.00007 0.00009 0.00602 D11 -3.12903 0.00001 -0.00011 0.00024 0.00013 -3.12890 D12 -0.00106 -0.00000 0.00003 -0.00004 -0.00001 -0.00107 D13 3.13505 -0.00001 -0.00001 -0.00034 -0.00035 3.13469 D14 0.00510 0.00001 -0.00001 0.00009 0.00008 0.00518 D15 -3.13613 -0.00000 0.00001 -0.00005 -0.00004 -3.13617 D16 -0.00326 -0.00000 -0.00004 -0.00002 -0.00005 -0.00332 D17 3.13203 -0.00000 0.00009 -0.00018 -0.00009 3.13194 D18 -3.13864 0.00001 0.00000 0.00033 0.00033 -3.13831 D19 -0.00335 0.00000 0.00014 0.00016 0.00030 -0.00305 D20 -0.83740 -0.00000 -0.00034 0.00006 -0.00028 -0.83767 D21 -2.98896 0.00000 -0.00041 0.00009 -0.00032 -2.98928 D22 1.21682 0.00001 -0.00039 0.00012 -0.00026 1.21655 D23 2.29742 -0.00001 -0.00038 -0.00031 -0.00070 2.29672 D24 0.14586 -0.00001 -0.00045 -0.00029 -0.00074 0.14512 D25 -1.93155 -0.00000 -0.00043 -0.00025 -0.00069 -1.93224 D26 -0.00540 -0.00000 0.00000 0.00001 0.00001 -0.00539 D27 -3.13529 -0.00000 -0.00012 0.00007 -0.00006 -3.13535 D28 -0.00322 -0.00000 0.00001 -0.00005 -0.00004 -0.00326 D29 -3.13752 -0.00000 0.00008 -0.00009 -0.00001 -3.13753 D30 1.20086 -0.00000 0.00038 -0.00008 0.00030 1.20117 D31 -1.30490 -0.00000 0.00035 0.00002 0.00037 -1.30453 D32 -2.60850 0.00001 0.00041 0.00002 0.00043 -2.60807 D33 -2.97447 -0.00000 0.00048 -0.00018 0.00031 -2.97417 D34 0.80294 -0.00001 0.00045 -0.00007 0.00038 0.80332 D35 -0.50066 0.00000 0.00052 -0.00008 0.00044 -0.50022 D36 -0.87164 0.00000 0.00047 -0.00010 0.00037 -0.87127 D37 2.90578 -0.00000 0.00043 0.00000 0.00044 2.90622 D38 1.60218 0.00001 0.00050 -0.00000 0.00049 1.60267 D39 -0.04121 -0.00000 -0.00043 0.00003 -0.00040 -0.04162 D40 -2.56180 0.00000 0.00011 0.00006 0.00017 -2.56163 D41 2.45462 -0.00000 -0.00042 -0.00004 -0.00046 2.45415 D42 -0.06597 0.00000 0.00011 -0.00001 0.00011 -0.06587 D43 0.07295 0.00001 0.00009 0.00014 0.00024 0.07318 D44 2.66520 0.00001 0.00010 0.00011 0.00022 2.66541 D45 -2.39309 0.00001 0.00008 0.00005 0.00013 -2.39296 D46 0.19916 0.00001 0.00009 0.00003 0.00011 0.19927 D47 -2.88295 0.00001 0.00100 0.00012 0.00112 -2.88183 D48 0.27363 0.00001 0.00074 0.00018 0.00092 0.27455 D49 -0.29303 -0.00000 0.00045 0.00009 0.00054 -0.29249 D50 2.86356 -0.00000 0.00019 0.00015 0.00033 2.86389 D51 2.28212 0.00000 0.00101 0.00019 0.00120 2.28332 D52 -0.84448 0.00000 0.00075 0.00025 0.00100 -0.84349 D53 0.08542 -0.00000 -0.00145 -0.00010 -0.00155 0.08387 D54 3.07940 -0.00001 -0.00115 -0.00013 -0.00128 3.07812 D55 -2.46302 0.00000 -0.00089 -0.00002 -0.00091 -2.46393 D56 0.53096 -0.00000 -0.00059 -0.00005 -0.00064 0.53032 D57 1.25593 -0.00001 -0.00153 -0.00011 -0.00164 1.25429 D58 -2.03327 -0.00001 -0.00123 -0.00014 -0.00138 -2.03465 D59 -0.19850 -0.00001 -0.00045 -0.00017 -0.00063 -0.19912 D60 -2.55333 -0.00000 -0.00030 -0.00017 -0.00047 -2.55380 D61 2.32353 -0.00000 0.00016 -0.00005 0.00011 2.32364 D62 -0.03130 0.00001 0.00031 -0.00004 0.00026 -0.03104 D63 3.13590 0.00000 0.00000 -0.00007 -0.00006 3.13584 D64 -0.20718 0.00000 -0.00026 0.00006 -0.00020 -0.20739 D65 -0.02079 0.00000 0.00026 -0.00013 0.00014 -0.02065 D66 2.91931 0.00000 0.00000 -0.00000 -0.00000 2.91931 D67 -2.82749 -0.00001 -0.00007 -0.00013 -0.00021 -2.82770 D68 0.52206 0.00000 0.00017 -0.00024 -0.00008 0.52198 D69 0.51135 0.00000 0.00021 -0.00025 -0.00004 0.51131 D70 -2.42229 0.00001 0.00046 -0.00036 0.00009 -2.42220 D71 -0.27595 0.00001 -0.00040 0.00033 -0.00007 -0.27603 D72 2.64188 0.00001 -0.00064 0.00047 -0.00018 2.64171 D73 2.73272 -0.00000 0.00092 -0.00019 0.00073 2.73345 D74 -0.25501 0.00000 0.00061 -0.00017 0.00045 -0.25456 D75 -0.12883 -0.00001 0.00034 -0.00013 0.00021 -0.12862 D76 2.99964 -0.00001 0.00049 -0.00020 0.00029 2.99992 D77 1.18849 0.00001 0.00059 -0.00009 0.00050 1.18899 D78 -1.96623 0.00001 0.00073 -0.00015 0.00058 -1.96566 D79 -2.74398 -0.00000 0.00037 -0.00010 0.00027 -2.74371 D80 0.38448 -0.00000 0.00051 -0.00016 0.00034 0.38483 D81 0.01030 0.00000 -0.00002 0.00007 0.00005 0.01035 D82 -3.13922 0.00000 -0.00009 0.00011 0.00002 -3.13921 D83 -3.12622 0.00000 0.00004 -0.00005 -0.00001 -3.12623 D84 0.00745 -0.00000 -0.00003 -0.00001 -0.00004 0.00741 D85 -3.01403 -0.00000 -0.00006 -0.00005 -0.00011 -3.01414 D86 0.12839 -0.00000 -0.00010 -0.00000 -0.00010 0.12829 D87 0.13582 -0.00000 0.00001 -0.00009 -0.00007 0.13574 D88 -3.00494 -0.00000 -0.00002 -0.00004 -0.00006 -3.00500 D89 -3.13345 -0.00000 -0.00002 0.00001 -0.00000 -3.13345 D90 0.01738 0.00000 0.00001 0.00000 0.00001 0.01739 D91 0.00731 -0.00000 0.00002 -0.00003 -0.00001 0.00730 D92 -3.12504 0.00000 0.00004 -0.00004 0.00000 -3.12504 D93 3.13499 0.00000 0.00002 -0.00001 0.00000 3.13499 D94 -0.00521 0.00000 0.00003 -0.00003 0.00001 -0.00521 D95 -0.00579 0.00000 -0.00002 0.00003 0.00001 -0.00578 D96 3.13719 0.00000 -0.00000 0.00002 0.00002 3.13721 D97 -0.00377 -0.00000 -0.00002 0.00002 0.00000 -0.00377 D98 -3.14085 0.00000 0.00001 0.00000 0.00001 -3.14084 D99 3.12871 -0.00000 -0.00004 0.00003 -0.00001 3.12870 D100 -0.00837 -0.00000 -0.00002 0.00001 -0.00001 -0.00838 D101 -0.00136 0.00000 0.00002 -0.00001 0.00001 -0.00135 D102 -3.14039 0.00000 0.00001 -0.00001 0.00000 -3.14039 D103 3.13574 0.00000 -0.00001 0.00001 0.00001 3.13575 D104 -0.00328 0.00000 -0.00001 0.00001 -0.00001 -0.00329 D105 0.00286 -0.00000 -0.00002 0.00001 -0.00001 0.00285 D106 -3.14007 -0.00000 0.00001 -0.00001 0.00000 -3.14007 D107 -3.14130 -0.00000 -0.00001 0.00001 -0.00000 -3.14130 D108 -0.00105 -0.00000 0.00002 -0.00001 0.00001 -0.00103 D109 0.00076 0.00000 0.00002 -0.00002 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14094 D111 -3.13948 -0.00000 -0.00001 -0.00000 -0.00001 -3.13950 D112 0.00070 -0.00000 -0.00003 0.00001 -0.00002 0.00069 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.004025 0.000006 NO RMS Displacement 0.000816 0.000004 NO Predicted change in Energy=-1.361345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.607837 5.317786 7.278426 2 9 0 -1.118418 7.950322 3.833614 3 9 0 3.886021 9.617964 3.855955 4 8 0 3.104412 5.630375 4.900601 5 1 0 3.258634 5.388430 3.965773 6 7 0 5.282817 7.428066 0.956920 7 7 0 4.375361 6.029782 2.470115 8 7 0 4.959752 7.077890 3.089582 9 7 0 2.045732 7.545474 8.476922 10 7 0 -0.363703 9.394817 15.462567 11 6 0 4.592041 6.286475 1.192583 12 6 0 5.492127 7.900423 2.173238 13 6 0 4.933042 7.176607 4.540626 14 6 0 3.528895 6.933526 5.059186 15 6 0 2.414943 8.012411 4.918466 16 6 0 1.056005 7.523325 4.580029 17 6 0 0.111902 8.380854 4.149035 18 6 0 0.347047 9.811961 4.264256 19 6 0 1.636189 10.187478 4.205153 20 6 0 2.661042 9.352056 4.356303 21 6 0 3.059972 7.585964 6.291588 22 6 0 2.276624 6.926544 7.356956 23 6 0 0.976675 5.535802 8.857423 24 6 0 1.309192 6.769914 9.345318 25 6 0 0.949502 7.317725 10.666852 26 6 0 0.335189 6.520952 11.642055 27 6 0 -0.006260 7.050578 12.876181 28 6 0 0.270059 8.395047 13.152118 29 6 0 0.888546 9.200046 12.189602 30 6 0 1.224331 8.660048 10.957129 31 6 0 -0.081042 8.948979 14.432018 32 1 0 4.239001 5.627618 0.412662 33 1 0 6.005678 8.813690 2.436581 34 1 0 0.824502 6.471737 4.695545 35 1 0 -0.476316 10.448829 4.582120 36 1 0 3.686817 8.378070 6.688967 37 1 0 0.400156 4.753244 9.328403 38 1 0 0.127349 5.475100 11.443740 39 1 0 -0.480818 6.430809 13.628448 40 1 0 1.100808 10.240051 12.410714 41 1 0 1.703110 9.273627 10.203380 42 1 0 5.314066 8.155682 4.820397 43 1 0 5.576181 6.399920 4.963450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.121469 0.000000 3 F 5.949367 5.275029 0.000000 4 O 2.826924 4.934866 4.195601 0.000000 5 H 3.701863 5.073395 4.277223 0.977868 0.000000 6 N 7.610532 7.037324 3.892441 4.850748 4.160604 7 N 5.593387 5.977391 3.877507 2.771660 1.973678 8 N 5.646212 6.185375 2.862202 2.969407 2.552604 9 N 2.567243 5.633476 5.388434 4.192670 5.145332 10 N 9.353572 11.742602 12.362176 11.736864 12.702313 11 C 6.846993 6.507901 4.323290 4.048816 3.205471 12 C 6.915249 6.816057 2.891550 4.277010 3.809433 13 C 4.691242 6.141552 2.743219 2.421633 2.516282 14 C 3.350538 4.912578 2.963362 1.379688 1.912045 15 C 3.671762 3.696674 2.422974 2.479875 2.916284 16 C 3.528494 2.338284 3.594550 2.807490 3.128365 17 C 4.627451 1.341094 3.982501 4.133413 4.346276 18 C 5.556296 2.408057 3.567728 5.049125 5.304155 19 C 5.758447 3.568020 2.346919 4.838028 5.071537 20 C 5.091501 4.064773 1.349677 3.787314 4.027402 21 C 2.868305 4.861413 3.277757 2.400239 3.205938 22 C 1.744003 4.998837 4.700097 2.898097 3.851008 23 C 1.714389 5.954660 7.081174 4.493623 5.399750 24 C 2.543601 6.137225 6.699593 4.927157 5.886284 25 C 3.989309 7.167259 7.765472 6.382823 7.345660 26 C 4.701967 8.070180 9.100727 7.342269 8.291830 27 C 6.078054 9.155023 10.154103 8.677738 9.634191 28 C 6.764573 9.431870 10.049346 9.152295 10.117325 29 C 6.301506 8.684023 8.866182 8.413213 9.368944 30 C 4.985042 7.532373 7.643878 7.028168 7.982539 31 C 8.198278 10.695777 11.315399 10.583391 11.548733 32 H 7.359194 6.767555 5.282398 4.629136 3.693634 33 H 7.416590 7.310940 2.674776 4.962080 4.649418 34 H 2.935387 2.589223 4.469514 2.438837 2.762448 35 H 6.159657 2.686093 4.499737 6.011701 6.319603 36 H 3.746326 5.605916 3.098868 3.329757 4.066581 37 H 2.445324 6.536060 8.109528 5.261919 6.110005 38 H 4.423396 8.098931 9.426846 7.190249 8.107555 39 H 6.776731 9.932483 11.168208 9.469418 10.413326 40 H 7.129247 9.150654 9.018221 9.036888 9.975544 41 H 4.920682 7.091268 6.721121 6.584558 7.511468 42 H 5.275575 6.510972 2.260029 3.356513 3.551459 43 H 4.719945 6.964045 3.799867 2.589554 2.718363 6 7 8 9 10 6 N 0.000000 7 N 2.251318 0.000000 8 N 2.185232 1.350475 0.000000 9 N 8.187975 6.618627 6.142766 0.000000 10 N 15.689649 14.233271 13.667409 7.617393 0.000000 11 C 1.354967 1.320958 2.088098 7.818591 15.422504 12 C 1.321499 2.198773 1.341518 7.193057 14.598980 13 C 3.609504 2.431714 1.454644 4.895615 12.339560 14 C 4.488808 2.869939 2.438756 3.775602 11.377197 15 C 4.925444 3.710590 3.270198 3.607902 10.991360 16 C 5.567938 4.207201 4.202272 4.020674 11.133179 17 C 6.151078 5.150087 5.130478 4.813332 11.368832 18 C 6.401816 5.809573 5.489267 5.076322 11.228595 19 C 5.609213 5.272557 4.686161 5.039436 11.461119 20 C 4.704386 4.187374 3.472820 4.541128 11.510865 21 C 5.781405 4.330774 3.757678 2.409566 9.954916 22 C 7.088665 5.393524 5.043071 1.300273 8.874944 23 C 9.194643 7.252088 7.177111 2.307909 7.766372 24 C 9.305272 7.564232 7.249529 1.377714 6.863631 25 C 10.633558 8.976736 8.576400 2.459549 5.388665 26 C 11.809910 10.034377 9.738663 3.740811 4.831549 27 C 13.045520 11.336968 10.974495 4.879454 3.508933 28 C 13.220652 11.685597 11.179569 5.072696 2.596029 29 C 12.191090 10.801707 10.192577 4.226190 3.509753 30 C 10.862470 9.427444 8.851829 2.840493 4.833292 31 C 14.582950 13.094593 12.552348 6.477358 1.157886 32 H 2.151135 2.100820 3.128685 8.574433 16.182593 33 H 2.152180 3.226330 2.129172 7.333162 14.511480 34 H 5.896477 4.213841 4.477368 4.116203 11.219849 35 H 7.445448 6.894005 6.568236 5.473544 10.931960 36 H 6.025453 4.877219 4.033163 2.565767 9.716817 37 H 10.053694 8.029192 8.069497 3.351042 7.730178 38 H 11.847629 9.943803 9.783303 4.094954 5.635272 39 H 13.956419 12.175865 11.877972 5.845011 3.487557 40 H 12.513427 11.281161 10.572333 4.860900 3.488985 41 H 10.085505 8.801525 8.126075 2.466690 5.652031 42 H 3.931520 3.305214 2.069515 4.942119 12.125523 43 H 4.146737 2.792077 2.085907 5.110856 12.429122 11 12 13 14 15 11 C 0.000000 12 C 2.092048 0.000000 13 C 3.481093 2.537915 0.000000 14 C 4.061967 3.621860 1.516450 0.000000 15 C 4.647667 4.125273 2.679954 1.557140 0.000000 16 C 5.050559 5.061030 3.892709 2.587014 1.483394 17 C 5.761829 5.751644 4.984672 3.820862 2.455968 18 C 6.315394 5.873515 5.296492 4.363653 2.818256 19 C 5.747213 4.922149 4.477401 3.860040 2.417889 20 C 4.809955 3.858504 3.150958 2.663926 1.473513 21 C 5.480489 4.793232 2.596504 1.471183 1.575875 22 C 6.615916 6.177284 3.879536 2.616864 2.672915 23 C 8.507888 8.405895 6.081103 4.784774 4.870071 24 C 8.802154 8.379364 6.031812 4.829573 4.729007 25 C 10.202614 9.649686 7.308840 6.184399 5.972775 26 C 11.285709 10.869933 8.485306 7.328310 7.194197 27 C 12.579137 12.062648 9.689895 8.580002 8.373325 28 C 12.890155 12.167599 9.868425 8.845994 8.517040 29 C 11.964080 11.099979 8.885892 7.934191 7.523948 30 C 10.598192 9.795297 7.558217 6.563354 6.188897 31 C 14.290181 13.506938 11.230404 10.244202 9.880019 32 H 1.080281 3.136176 4.463312 4.878508 5.414489 33 H 3.151621 1.080342 2.873603 4.067865 4.437925 34 H 5.147758 5.494533 4.171443 2.767531 2.225505 35 H 7.382574 6.922383 6.322208 5.350390 3.795872 36 H 5.950163 4.886625 2.758978 2.183537 2.210440 37 H 9.279777 9.328949 7.024425 5.724408 5.842010 38 H 11.210621 10.982042 8.581538 7.379705 7.365476 39 H 13.431510 13.002218 10.604461 9.474322 9.314005 40 H 12.396207 11.382595 9.274104 8.418651 7.926104 41 H 9.922876 8.984738 6.848119 5.939048 5.479753 42 H 4.144428 2.665392 1.087216 2.176584 2.904316 43 H 3.898825 3.169205 1.093458 2.117847 3.549024 16 17 18 19 20 16 C 0.000000 17 C 1.346270 0.000000 18 C 2.416648 1.454867 0.000000 19 C 2.752245 2.364422 1.344021 0.000000 20 C 2.443452 2.735747 2.361051 1.330827 0.000000 21 C 2.636142 3.730081 4.052789 3.626051 2.650199 22 C 3.091502 4.134223 4.649053 4.580143 3.877474 23 C 4.717270 5.568759 6.307072 6.611857 6.136853 24 C 4.831119 5.570458 5.999747 6.181259 5.777995 25 C 6.091225 6.656858 6.897637 7.103560 6.847692 26 C 7.169137 7.723629 8.078539 8.393063 8.155177 27 C 8.377233 8.828742 9.050708 9.366136 9.219524 28 C 8.652070 9.004484 9.000426 9.226446 9.165098 29 C 7.793910 8.119420 7.967356 8.079939 8.032771 30 C 6.479805 6.904028 6.847706 6.934828 6.790722 31 C 10.019334 10.300473 10.213295 10.443731 10.449954 32 H 5.576031 6.210776 6.891358 6.476878 5.649222 33 H 5.546051 6.152759 6.029681 4.909947 3.893811 34 H 1.082947 2.109787 3.401627 3.834846 3.432813 35 H 3.302512 2.193190 1.088377 2.161732 3.331204 36 H 3.478417 4.385349 4.369134 3.694369 2.728037 37 H 5.536293 6.329968 7.158144 7.570096 7.140200 38 H 7.222753 7.852157 8.390568 8.768138 8.466531 39 H 9.242797 9.696044 9.990277 10.363048 10.216537 40 H 8.288681 8.525837 8.192448 8.223176 8.252055 41 H 5.924894 6.323297 6.115710 6.067810 5.925546 42 H 4.311465 5.250137 5.265342 4.246586 2.947071 43 H 4.673440 5.869047 6.282892 5.517621 4.193062 21 22 23 24 25 21 C 0.000000 22 C 1.477660 0.000000 23 C 3.889319 2.423929 0.000000 24 C 3.613369 2.216764 1.368079 0.000000 25 C 4.865076 3.587434 2.539689 1.475101 0.000000 26 C 6.098048 4.721837 3.022614 2.507122 1.401160 27 C 7.283219 5.974009 4.405806 3.778383 2.421980 28 C 7.450175 6.306085 5.207590 4.267620 2.792636 29 C 6.488985 5.518155 4.953571 3.764630 2.421904 30 C 5.127427 4.132021 3.772401 2.485506 1.400580 31 C 8.831217 7.726923 6.621530 5.705751 4.230779 32 H 6.307694 7.332214 9.053463 9.470004 10.900719 33 H 5.004555 6.455792 8.789917 8.600271 9.774466 34 H 2.964149 3.065717 4.268532 4.684467 6.032232 35 H 4.860413 5.261643 6.672873 6.277780 6.990045 36 H 1.085485 2.131145 4.486152 3.910942 4.943762 37 H 4.931650 3.482954 1.080089 2.212146 2.944450 38 H 6.292908 4.840235 2.722880 2.734350 2.162119 39 H 8.228067 6.868832 5.068333 4.654495 3.406390 40 H 6.951706 6.156488 5.896715 4.634861 3.406456 41 H 4.471174 3.733610 4.038644 2.675822 2.146692 42 H 2.751349 4.143786 6.478758 6.199539 7.343883 43 H 3.082524 4.110143 6.088118 6.127386 7.401169 26 27 28 29 30 26 C 0.000000 27 C 1.385698 0.000000 28 C 2.407647 1.400032 0.000000 29 C 2.789902 2.427402 1.398924 0.000000 30 C 2.415663 2.790611 2.408078 1.386845 0.000000 31 C 3.721889 2.455636 1.438144 2.455925 3.723216 32 H 11.922125 13.243352 13.627359 12.754768 11.378473 33 H 11.052232 12.175271 12.161223 11.020696 9.771623 34 H 6.963896 8.243060 8.690234 7.975504 6.644999 35 H 8.119694 8.975551 8.844205 7.829182 6.836131 36 H 6.262218 7.326845 7.310735 6.225990 4.935641 37 H 2.912387 4.246133 5.282087 5.310276 4.312207 38 H 1.084589 2.133511 3.386002 3.874397 3.403536 39 H 2.149361 1.084078 2.156139 3.407948 3.874660 40 H 3.874107 3.408078 2.154963 1.084231 2.150484 41 H 3.393849 3.873985 3.394201 2.148024 1.083442 42 H 8.602126 9.717138 9.742530 8.659163 7.391874 43 H 8.490371 9.705581 9.959405 9.057146 7.744092 31 32 33 34 35 31 C 0.000000 32 H 15.041163 0.000000 33 H 13.452025 4.167547 0.000000 34 H 10.087401 5.542060 6.118189 0.000000 35 H 9.971273 7.928598 7.020916 4.185959 0.000000 36 H 8.630037 6.874730 4.863093 3.975008 5.104755 37 H 6.624397 9.746369 9.767615 4.959503 7.465594 38 H 4.587055 11.773429 11.261876 6.856927 8.496130 39 H 2.673336 14.056273 13.153351 9.027862 9.898513 40 H 2.673819 13.231631 11.206052 8.590715 7.988605 41 H 4.601084 10.750920 8.890827 6.241698 6.142440 42 H 11.050782 5.193746 2.567855 4.796607 6.232481 43 H 11.320585 4.805640 3.520770 4.759767 7.291899 36 37 38 39 40 36 H 0.000000 37 H 5.559507 0.000000 38 H 6.610969 2.251699 0.000000 39 H 8.325707 4.699013 2.460934 0.000000 40 H 6.549260 6.332188 4.958571 4.300552 0.000000 41 H 4.133789 4.785095 4.295384 4.958049 2.483761 42 H 2.487760 7.486335 8.829282 10.683522 8.927993 43 H 3.234220 6.968184 8.516996 10.572151 9.499332 41 42 43 41 H 0.000000 42 H 6.577637 0.000000 43 H 7.121498 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3268469 0.0637274 0.0618074 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5795196068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000815 -0.000348 0.000229 Rot= 1.000000 0.000006 0.000006 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3154 2971. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3297 1791. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023308 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009369 0.000016700 -0.000009593 2 9 -0.000022377 -0.000010073 -0.000002493 3 9 -0.000005291 0.000004461 0.000002984 4 8 -0.000009180 0.000052616 0.000032479 5 1 0.000012495 -0.000019290 -0.000043839 6 7 -0.000028753 -0.000030190 0.000018528 7 7 0.000006809 0.000019654 0.000004952 8 7 0.000018469 -0.000017355 0.000020073 9 7 -0.000005772 -0.000011404 0.000011153 10 7 0.000002871 -0.000014698 -0.000019186 11 6 0.000004614 0.000004717 -0.000043073 12 6 -0.000002060 0.000016485 0.000025590 13 6 -0.000030636 0.000016990 -0.000001742 14 6 0.000040966 -0.000054739 -0.000011266 15 6 -0.000042917 0.000047194 0.000020827 16 6 0.000004423 -0.000027351 -0.000004029 17 6 0.000042053 0.000048389 0.000009999 18 6 -0.000010207 -0.000041546 -0.000007958 19 6 -0.000007570 0.000016194 0.000012362 20 6 0.000015015 -0.000010750 -0.000011938 21 6 -0.000014478 -0.000001948 -0.000000938 22 6 -0.000000376 -0.000028639 0.000002315 23 6 0.000001095 0.000010551 0.000010728 24 6 0.000009447 0.000011954 -0.000014994 25 6 0.000001224 0.000005697 0.000005888 26 6 0.000003044 0.000014212 0.000002640 27 6 0.000009712 0.000005677 -0.000017042 28 6 -0.000000321 -0.000007378 -0.000005859 29 6 -0.000008516 -0.000019263 0.000009925 30 6 -0.000000830 -0.000019357 -0.000008514 31 6 -0.000002680 0.000018624 0.000036216 32 1 0.000000173 0.000000881 -0.000010510 33 1 0.000003000 0.000007426 -0.000007069 34 1 -0.000005918 0.000000849 0.000000666 35 1 0.000001117 0.000010525 -0.000003090 36 1 0.000000576 0.000009722 0.000000119 37 1 -0.000000798 -0.000008797 -0.000004623 38 1 -0.000000153 -0.000009711 -0.000004466 39 1 -0.000001348 -0.000003155 0.000005107 40 1 0.000000061 0.000001693 0.000003332 41 1 0.000002301 0.000000202 -0.000003972 42 1 0.000004042 0.000002901 -0.000000529 43 1 0.000007307 -0.000008667 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054739 RMS 0.000017442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048073 RMS 0.000008293 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.78D-07 DEPred=-1.36D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.74D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00513 0.01053 0.01102 0.01132 Eigenvalues --- 0.01445 0.01500 0.01582 0.01713 0.01787 Eigenvalues --- 0.01811 0.01834 0.01904 0.02033 0.02057 Eigenvalues --- 0.02091 0.02130 0.02151 0.02153 0.02173 Eigenvalues --- 0.02182 0.02187 0.02206 0.02214 0.02215 Eigenvalues --- 0.02329 0.02377 0.02401 0.02483 0.02520 Eigenvalues --- 0.02532 0.02558 0.02632 0.02930 0.03498 Eigenvalues --- 0.03897 0.04720 0.05734 0.05885 0.06914 Eigenvalues --- 0.08195 0.09020 0.09197 0.11346 0.12744 Eigenvalues --- 0.13250 0.15472 0.15802 0.15980 0.15995 Eigenvalues --- 0.16000 0.16001 0.16007 0.16041 0.16119 Eigenvalues --- 0.16269 0.17662 0.18037 0.20422 0.21097 Eigenvalues --- 0.22003 0.22341 0.22946 0.23107 0.23357 Eigenvalues --- 0.23770 0.24031 0.24233 0.24598 0.24694 Eigenvalues --- 0.24998 0.25093 0.25757 0.25977 0.26543 Eigenvalues --- 0.29125 0.30110 0.30351 0.31541 0.33122 Eigenvalues --- 0.33382 0.34000 0.34390 0.34502 0.34946 Eigenvalues --- 0.35052 0.35164 0.35246 0.35291 0.35397 Eigenvalues --- 0.35438 0.35551 0.35599 0.35659 0.35772 Eigenvalues --- 0.35932 0.35973 0.37714 0.39896 0.41905 Eigenvalues --- 0.42494 0.43412 0.45633 0.45977 0.46434 Eigenvalues --- 0.47145 0.47727 0.47998 0.48580 0.49795 Eigenvalues --- 0.50470 0.51564 0.52012 0.53300 0.54919 Eigenvalues --- 0.55046 0.55671 0.57928 0.58725 0.60863 Eigenvalues --- 0.64226 0.69061 1.30257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.12198445D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68346 -0.45223 -0.26568 -0.12997 0.16442 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053624 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29569 -0.00002 -0.00004 -0.00001 -0.00005 3.29563 R2 3.23972 0.00001 -0.00001 0.00002 0.00001 3.23974 R3 2.53430 0.00002 0.00014 -0.00006 0.00008 2.53438 R4 2.55052 -0.00000 -0.00009 0.00006 -0.00003 2.55049 R5 1.84790 0.00005 -0.00007 0.00010 0.00003 1.84793 R6 2.60723 -0.00003 -0.00007 0.00001 -0.00006 2.60717 R7 2.56052 -0.00003 0.00003 -0.00006 -0.00003 2.56049 R8 2.49727 0.00002 0.00008 -0.00003 0.00005 2.49732 R9 2.55203 0.00001 -0.00010 0.00007 -0.00003 2.55200 R10 2.49625 0.00002 0.00001 0.00002 0.00003 2.49628 R11 2.53510 -0.00001 -0.00008 0.00005 -0.00003 2.53507 R12 2.74888 -0.00001 0.00000 -0.00000 -0.00000 2.74887 R13 2.45716 -0.00000 0.00001 -0.00001 0.00000 2.45716 R14 2.60350 -0.00002 -0.00005 0.00000 -0.00005 2.60345 R15 2.18809 -0.00002 -0.00001 -0.00000 -0.00001 2.18808 R16 2.04144 0.00001 0.00001 0.00000 0.00001 2.04145 R17 2.04155 0.00000 0.00001 -0.00001 0.00000 2.04155 R18 2.86568 -0.00002 -0.00012 0.00005 -0.00007 2.86561 R19 2.05454 0.00000 -0.00001 0.00000 -0.00001 2.05453 R20 2.06634 0.00001 0.00005 -0.00002 0.00003 2.06637 R21 2.94257 0.00003 0.00032 0.00001 0.00033 2.94290 R22 2.78013 0.00001 -0.00000 -0.00001 -0.00002 2.78012 R23 2.80321 -0.00000 -0.00005 -0.00002 -0.00007 2.80314 R24 2.78454 0.00000 0.00003 -0.00003 -0.00001 2.78453 R25 2.97797 0.00000 -0.00012 0.00003 -0.00009 2.97788 R26 2.54408 0.00000 -0.00003 0.00004 0.00001 2.54409 R27 2.04647 0.00000 0.00001 -0.00001 -0.00000 2.04647 R28 2.74930 -0.00003 -0.00010 -0.00003 -0.00013 2.74917 R29 2.53983 -0.00000 0.00005 0.00000 0.00006 2.53989 R30 2.05673 0.00000 -0.00001 0.00002 0.00000 2.05674 R31 2.51490 0.00001 0.00005 -0.00001 0.00004 2.51494 R32 2.79237 -0.00001 0.00000 -0.00000 -0.00000 2.79237 R33 2.05127 0.00001 0.00003 -0.00001 0.00002 2.05129 R34 2.58530 -0.00000 -0.00001 0.00002 0.00000 2.58530 R35 2.04107 0.00000 0.00001 -0.00000 0.00000 2.04108 R36 2.78754 0.00000 0.00000 0.00000 0.00001 2.78755 R37 2.64781 -0.00001 -0.00003 0.00002 -0.00001 2.64779 R38 2.64671 -0.00002 -0.00011 0.00006 -0.00005 2.64666 R39 2.61859 -0.00000 0.00007 -0.00005 0.00002 2.61861 R40 2.04958 0.00001 0.00001 0.00000 0.00001 2.04959 R41 2.64568 -0.00001 -0.00007 0.00004 -0.00003 2.64565 R42 2.04861 0.00000 -0.00001 0.00001 0.00000 2.04861 R43 2.64358 -0.00001 -0.00004 0.00001 -0.00002 2.64356 R44 2.71770 0.00002 0.00010 -0.00004 0.00005 2.71775 R45 2.62076 0.00001 0.00009 -0.00005 0.00004 2.62080 R46 2.04890 0.00000 -0.00002 0.00002 -0.00000 2.04890 R47 2.04741 0.00001 0.00003 -0.00002 0.00001 2.04742 A1 1.55320 -0.00001 -0.00004 0.00000 -0.00004 1.55316 A2 1.87031 0.00001 0.00011 0.00000 0.00011 1.87042 A3 1.79447 0.00003 -0.00016 0.00015 -0.00001 1.79447 A4 1.79448 0.00002 -0.00010 0.00013 0.00002 1.79451 A5 1.91162 -0.00001 0.00009 -0.00010 -0.00001 1.91161 A6 2.09704 0.00001 0.00004 -0.00000 0.00004 2.09708 A7 2.27451 -0.00000 -0.00013 0.00010 -0.00003 2.27448 A8 1.94968 0.00000 0.00000 -0.00002 -0.00001 1.94967 A9 1.99935 -0.00003 0.00013 -0.00015 -0.00002 1.99933 A10 2.15903 0.00001 -0.00013 0.00009 -0.00004 2.15899 A11 2.12481 0.00002 -0.00001 0.00006 0.00005 2.12486 A12 1.92483 -0.00001 0.00004 -0.00003 0.00001 1.92484 A13 2.21656 -0.00000 -0.00005 0.00000 -0.00005 2.21651 A14 2.14177 0.00001 0.00001 0.00003 0.00004 2.14182 A15 1.92542 -0.00001 0.00004 -0.00005 -0.00002 1.92540 A16 1.88743 0.00000 -0.00003 0.00005 0.00002 1.88745 A17 1.90363 -0.00000 -0.00007 0.00002 -0.00005 1.90359 A18 1.96152 0.00000 0.00001 0.00004 0.00005 1.96158 A19 1.87394 0.00001 0.00006 -0.00006 -0.00000 1.87394 A20 1.91136 -0.00000 -0.00001 -0.00000 -0.00001 1.91135 A21 1.97902 -0.00000 -0.00002 -0.00001 -0.00003 1.97899 A22 2.00859 -0.00000 -0.00004 -0.00002 -0.00007 2.00852 A23 2.00105 0.00000 -0.00002 0.00003 0.00001 2.00106 A24 2.11816 0.00000 0.00007 0.00000 0.00007 2.11823 A25 2.10656 0.00000 0.00009 0.00001 0.00010 2.10666 A26 2.03481 -0.00001 -0.00016 -0.00003 -0.00019 2.03462 A27 2.14708 0.00000 -0.00016 0.00001 -0.00015 2.14693 A28 1.94520 0.00000 0.00006 0.00002 0.00007 1.94527 A29 2.07664 0.00000 0.00019 -0.00002 0.00018 2.07682 A30 2.10608 -0.00000 0.00006 0.00002 0.00007 2.10616 A31 2.10072 -0.00001 0.00000 -0.00002 -0.00002 2.10070 A32 2.08479 0.00001 0.00004 0.00002 0.00006 2.08485 A33 2.09758 0.00000 -0.00004 -0.00000 -0.00004 2.09754 A34 2.11082 -0.00001 -0.00016 0.00005 -0.00011 2.11071 A35 2.07452 -0.00000 0.00007 -0.00005 0.00002 2.07455 A36 2.08044 0.00001 0.00007 -0.00001 0.00006 2.08050 A37 2.01128 0.00000 0.00005 0.00003 0.00008 2.01136 A38 2.06742 0.00001 0.00008 -0.00003 0.00005 2.06747 A39 2.18336 -0.00001 -0.00015 0.00002 -0.00013 2.18323 A40 2.16308 -0.00001 -0.00008 -0.00003 -0.00011 2.16298 A41 2.06251 0.00001 -0.00003 -0.00001 -0.00004 2.06247 A42 2.13312 -0.00000 -0.00005 0.00001 -0.00005 2.13308 A43 2.07765 -0.00000 0.00010 0.00001 0.00012 2.07777 A44 2.18344 -0.00001 0.00006 -0.00005 0.00001 2.18344 A45 2.03333 0.00000 -0.00010 0.00004 -0.00006 2.03327 A46 2.13175 -0.00000 0.00002 0.00002 0.00004 2.13179 A47 1.93680 -0.00000 -0.00015 0.00003 -0.00012 1.93668 A48 1.94749 0.00000 0.00003 -0.00001 0.00001 1.94750 A49 1.99301 0.00001 0.00003 0.00002 0.00005 1.99305 A50 2.19257 0.00000 0.00004 -0.00003 0.00001 2.19258 A51 2.09754 -0.00001 -0.00006 0.00001 -0.00005 2.09749 A52 1.93232 -0.00000 0.00005 -0.00002 0.00003 1.93234 A53 2.10133 -0.00001 -0.00012 0.00004 -0.00009 2.10124 A54 2.24953 0.00001 0.00008 -0.00002 0.00006 2.24959 A55 1.99650 -0.00000 -0.00004 0.00002 -0.00002 1.99648 A56 2.07830 -0.00000 -0.00001 -0.00000 -0.00002 2.07829 A57 2.20836 0.00001 0.00005 -0.00001 0.00003 2.20839 A58 2.11679 0.00000 0.00003 -0.00002 0.00002 2.11680 A59 2.08720 -0.00000 -0.00001 0.00001 -0.00000 2.08720 A60 2.07920 -0.00000 -0.00002 0.00001 -0.00001 2.07918 A61 2.10663 0.00000 0.00001 -0.00000 0.00001 2.10664 A62 2.10029 -0.00000 0.00001 -0.00001 -0.00000 2.10029 A63 2.07623 0.00000 -0.00002 0.00001 -0.00000 2.07622 A64 2.08741 0.00001 0.00001 0.00001 0.00001 2.08742 A65 2.10293 0.00000 -0.00002 0.00001 -0.00000 2.10293 A66 2.09283 -0.00001 0.00001 -0.00002 -0.00001 2.09282 A67 2.09931 -0.00001 -0.00001 -0.00001 -0.00002 2.09930 A68 2.09106 0.00001 0.00002 -0.00000 0.00002 2.09108 A69 2.09281 0.00000 -0.00001 0.00001 -0.00000 2.09281 A70 2.08799 0.00001 -0.00001 0.00002 0.00001 2.08799 A71 2.09233 -0.00001 0.00002 -0.00002 0.00000 2.09233 A72 2.10287 -0.00000 -0.00001 -0.00000 -0.00001 2.10286 A73 2.10581 -0.00000 0.00003 -0.00003 0.00001 2.10581 A74 2.07750 -0.00000 0.00001 -0.00000 0.00001 2.07750 A75 2.09988 0.00000 -0.00004 0.00003 -0.00001 2.09987 A76 3.14147 -0.00001 0.00011 -0.00008 0.00002 3.14149 A77 3.14168 -0.00000 -0.00011 0.00012 0.00001 3.14169 D1 0.00949 0.00000 -0.00009 0.00010 0.00001 0.00950 D2 3.13872 0.00000 0.00002 0.00006 0.00008 3.13880 D3 -0.01075 0.00000 0.00007 -0.00007 -0.00000 -0.01075 D4 3.12632 0.00000 0.00005 -0.00005 0.00000 3.12632 D5 -0.89229 0.00001 0.00019 0.00009 0.00028 -0.89201 D6 1.65499 0.00001 0.00023 0.00004 0.00027 1.65526 D7 2.87513 0.00000 0.00007 0.00005 0.00013 2.87526 D8 -0.00712 0.00000 0.00005 -0.00003 0.00002 -0.00710 D9 3.13423 0.00000 -0.00001 0.00002 0.00002 3.13424 D10 0.00602 -0.00000 0.00001 -0.00000 0.00001 0.00602 D11 -3.12890 0.00000 0.00005 -0.00002 0.00003 -3.12887 D12 -0.00107 0.00000 0.00009 -0.00005 0.00004 -0.00104 D13 3.13469 -0.00000 -0.00026 -0.00004 -0.00030 3.13440 D14 0.00518 -0.00000 -0.00009 0.00005 -0.00004 0.00514 D15 -3.13617 -0.00000 -0.00003 0.00000 -0.00003 -3.13620 D16 -0.00332 0.00000 -0.00006 0.00004 -0.00003 -0.00335 D17 3.13194 -0.00000 -0.00011 0.00005 -0.00005 3.13188 D18 -3.13831 0.00001 0.00033 0.00002 0.00035 -3.13796 D19 -0.00305 0.00000 0.00028 0.00004 0.00032 -0.00273 D20 -0.83767 -0.00000 -0.00024 -0.00005 -0.00029 -0.83796 D21 -2.98928 -0.00000 -0.00025 -0.00011 -0.00035 -2.98963 D22 1.21655 0.00000 -0.00018 -0.00015 -0.00033 1.21622 D23 2.29672 -0.00001 -0.00066 -0.00004 -0.00070 2.29602 D24 0.14512 -0.00001 -0.00067 -0.00009 -0.00076 0.14435 D25 -1.93224 -0.00001 -0.00061 -0.00013 -0.00074 -1.93298 D26 -0.00539 -0.00000 0.00008 -0.00010 -0.00002 -0.00541 D27 -3.13535 -0.00000 -0.00003 -0.00006 -0.00009 -3.13544 D28 -0.00326 0.00000 -0.00002 0.00004 0.00002 -0.00324 D29 -3.13753 0.00000 -0.00002 0.00004 0.00002 -3.13751 D30 1.20117 -0.00001 0.00021 -0.00019 0.00002 1.20118 D31 -1.30453 -0.00001 0.00021 -0.00013 0.00008 -1.30445 D32 -2.60807 0.00000 0.00028 -0.00015 0.00014 -2.60794 D33 -2.97417 -0.00000 0.00019 -0.00013 0.00006 -2.97411 D34 0.80332 -0.00000 0.00019 -0.00007 0.00012 0.80344 D35 -0.50022 0.00000 0.00027 -0.00009 0.00018 -0.50004 D36 -0.87127 -0.00000 0.00023 -0.00015 0.00008 -0.87119 D37 2.90622 -0.00000 0.00023 -0.00009 0.00015 2.90636 D38 1.60267 0.00001 0.00031 -0.00011 0.00020 1.60288 D39 -0.04162 -0.00000 -0.00036 0.00005 -0.00031 -0.04193 D40 -2.56163 0.00000 0.00009 0.00006 0.00015 -2.56149 D41 2.45415 -0.00000 -0.00035 -0.00001 -0.00036 2.45379 D42 -0.06587 -0.00000 0.00010 -0.00000 0.00010 -0.06577 D43 0.07318 0.00001 0.00017 0.00008 0.00025 0.07344 D44 2.66541 0.00000 0.00015 0.00002 0.00017 2.66558 D45 -2.39296 0.00001 0.00009 0.00005 0.00015 -2.39281 D46 0.19927 0.00000 0.00007 -0.00001 0.00006 0.19933 D47 -2.88183 0.00000 0.00083 0.00005 0.00087 -2.88095 D48 0.27455 0.00000 0.00064 0.00015 0.00078 0.27534 D49 -0.29249 -0.00000 0.00036 0.00004 0.00040 -0.29209 D50 2.86389 -0.00000 0.00017 0.00014 0.00031 2.86420 D51 2.28332 0.00000 0.00087 0.00008 0.00095 2.28427 D52 -0.84349 0.00000 0.00068 0.00018 0.00086 -0.84263 D53 0.08387 -0.00000 -0.00113 -0.00004 -0.00117 0.08271 D54 3.07812 -0.00000 -0.00093 0.00001 -0.00093 3.07719 D55 -2.46393 0.00000 -0.00063 -0.00002 -0.00065 -2.46458 D56 0.53032 0.00000 -0.00044 0.00003 -0.00041 0.52991 D57 1.25429 -0.00001 -0.00120 -0.00004 -0.00125 1.25304 D58 -2.03465 -0.00001 -0.00101 0.00000 -0.00101 -2.03566 D59 -0.19912 -0.00001 -0.00046 0.00003 -0.00043 -0.19955 D60 -2.55380 -0.00000 -0.00034 -0.00001 -0.00035 -2.55415 D61 2.32364 0.00000 0.00011 0.00007 0.00018 2.32382 D62 -0.03104 0.00000 0.00023 0.00003 0.00026 -0.03078 D63 3.13584 0.00000 -0.00003 0.00002 -0.00002 3.13582 D64 -0.20739 0.00000 -0.00012 -0.00004 -0.00016 -0.20755 D65 -0.02065 0.00000 0.00016 -0.00008 0.00008 -0.02057 D66 2.91931 -0.00000 0.00007 -0.00014 -0.00007 2.91924 D67 -2.82770 -0.00000 -0.00017 -0.00007 -0.00024 -2.82793 D68 0.52198 -0.00000 -0.00003 -0.00016 -0.00019 0.52179 D69 0.51131 -0.00000 -0.00005 -0.00002 -0.00007 0.51123 D70 -2.42220 -0.00000 0.00009 -0.00012 -0.00003 -2.42223 D71 -0.27603 0.00001 -0.00002 0.00009 0.00007 -0.27596 D72 2.64171 0.00001 -0.00014 0.00019 0.00005 2.64176 D73 2.73345 -0.00000 0.00050 -0.00005 0.00045 2.73390 D74 -0.25456 -0.00000 0.00030 -0.00010 0.00020 -0.25436 D75 -0.12862 -0.00001 0.00008 -0.00012 -0.00005 -0.12866 D76 2.99992 -0.00001 0.00019 -0.00016 0.00003 2.99995 D77 1.18899 0.00000 0.00032 -0.00013 0.00019 1.18918 D78 -1.96566 0.00000 0.00043 -0.00017 0.00026 -1.96539 D79 -2.74371 -0.00000 0.00013 -0.00007 0.00006 -2.74365 D80 0.38483 -0.00000 0.00024 -0.00011 0.00013 0.38496 D81 0.01035 -0.00000 -0.00004 0.00003 -0.00001 0.01033 D82 -3.13921 0.00000 -0.00004 0.00003 -0.00001 -3.13922 D83 -3.12623 -0.00000 -0.00002 0.00001 -0.00001 -3.12624 D84 0.00741 0.00000 -0.00002 0.00001 -0.00001 0.00739 D85 -3.01414 -0.00000 -0.00007 -0.00003 -0.00009 -3.01424 D86 0.12829 -0.00000 -0.00006 -0.00004 -0.00011 0.12819 D87 0.13574 -0.00000 -0.00007 -0.00003 -0.00009 0.13565 D88 -3.00500 -0.00000 -0.00006 -0.00004 -0.00011 -3.00511 D89 -3.13345 -0.00000 -0.00001 -0.00002 -0.00002 -3.13348 D90 0.01739 -0.00000 0.00001 -0.00003 -0.00002 0.01737 D91 0.00730 -0.00000 -0.00001 0.00000 -0.00001 0.00729 D92 -3.12504 -0.00000 0.00001 -0.00001 -0.00000 -3.12505 D93 3.13499 0.00000 0.00000 0.00001 0.00002 3.13501 D94 -0.00521 0.00000 0.00001 0.00001 0.00002 -0.00519 D95 -0.00578 0.00000 0.00001 -0.00000 0.00001 -0.00577 D96 3.13721 0.00000 0.00001 -0.00001 0.00000 3.13721 D97 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00376 D98 -3.14084 0.00000 0.00001 0.00000 0.00001 -3.14084 D99 3.12870 -0.00000 -0.00002 0.00001 -0.00000 3.12869 D100 -0.00838 0.00000 -0.00001 0.00001 0.00000 -0.00838 D101 -0.00135 0.00000 0.00001 -0.00001 0.00001 -0.00135 D102 -3.14039 0.00000 -0.00000 0.00000 -0.00000 -3.14039 D103 3.13575 0.00000 0.00000 -0.00000 0.00000 3.13575 D104 -0.00329 0.00000 -0.00001 0.00001 -0.00000 -0.00329 D105 0.00285 -0.00000 -0.00001 0.00000 -0.00001 0.00284 D106 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D107 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00103 -0.00000 0.00001 -0.00001 0.00000 -0.00103 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D110 3.14094 0.00000 -0.00000 0.00001 0.00001 3.14095 D111 -3.13950 -0.00000 -0.00001 0.00001 -0.00000 -3.13950 D112 0.00069 0.00000 -0.00002 0.00001 -0.00000 0.00068 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003994 0.000006 NO RMS Displacement 0.000536 0.000004 NO Predicted change in Energy=-5.412722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.607988 5.317578 7.278627 2 9 0 -1.117900 7.949927 3.832313 3 9 0 3.886616 9.618152 3.857425 4 8 0 3.104285 5.630382 4.900609 5 1 0 3.258631 5.388372 3.965803 6 7 0 5.281881 7.428775 0.957026 7 7 0 4.375333 6.029798 2.470106 8 7 0 4.959620 7.077865 3.089705 9 7 0 2.045815 7.545306 8.477104 10 7 0 -0.363614 9.395043 15.462641 11 6 0 4.591536 6.286915 1.192563 12 6 0 5.491436 7.900830 2.173448 13 6 0 4.933038 7.176371 4.540764 14 6 0 3.528920 6.933427 5.059361 15 6 0 2.414897 8.012513 4.918815 16 6 0 1.056136 7.523328 4.579973 17 6 0 0.112283 8.380704 4.148111 18 6 0 0.347271 9.811803 4.262905 19 6 0 1.636433 10.187467 4.204512 20 6 0 2.661219 9.352102 4.356624 21 6 0 3.059985 7.585811 6.291776 22 6 0 2.276713 6.926331 7.357161 23 6 0 0.976804 5.535651 8.857614 24 6 0 1.309280 6.769782 9.345493 25 6 0 0.949561 7.317657 10.666997 26 6 0 0.335137 6.520979 11.642198 27 6 0 -0.006309 7.050670 12.876307 28 6 0 0.270115 8.395105 13.152231 29 6 0 0.888700 9.200007 12.189715 30 6 0 1.224489 8.659936 10.957250 31 6 0 -0.080981 8.949126 14.432126 32 1 0 4.238472 5.628199 0.412524 33 1 0 6.004778 8.814198 2.436854 34 1 0 0.824506 6.471801 4.695786 35 1 0 -0.476291 10.448798 4.580006 36 1 0 3.686875 8.377901 6.689147 37 1 0 0.400303 4.753048 9.328546 38 1 0 0.127207 5.475134 11.443906 39 1 0 -0.480949 6.430959 13.628573 40 1 0 1.101054 10.240000 12.410798 41 1 0 1.703355 9.273466 10.203506 42 1 0 5.314290 8.155313 4.820669 43 1 0 5.576081 6.399470 4.963382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122188 0.000000 3 F 5.949093 5.275300 0.000000 4 O 2.826963 4.934409 4.195544 0.000000 5 H 3.701950 5.072811 4.277517 0.977882 0.000000 6 N 7.610340 7.035344 3.892615 4.850565 4.160471 7 N 5.593508 5.976464 3.878117 2.771722 1.973717 8 N 5.646159 6.184514 2.862480 2.969318 2.552508 9 N 2.567257 5.634438 5.387641 4.192685 5.145398 10 N 9.353664 11.744013 12.361038 11.736930 12.702415 11 C 6.846996 6.506271 4.323835 4.048772 3.205445 12 C 6.914999 6.814512 2.891440 4.276778 3.809252 13 C 4.691158 6.141185 2.743036 2.421551 2.516180 14 C 3.350536 4.912419 2.963165 1.379654 1.912098 15 C 3.671850 3.696628 2.422929 2.479947 2.916545 16 C 3.528824 2.338250 3.594717 2.807306 3.128295 17 C 4.628174 1.341137 3.982633 4.133110 4.345893 18 C 5.557160 2.408052 3.567756 5.048967 5.303869 19 C 5.759063 3.568118 2.346895 4.837992 5.071472 20 C 5.091637 4.064817 1.349660 3.787272 4.027505 21 C 2.868283 4.861714 3.277163 2.400211 3.205987 22 C 1.743975 4.999571 4.699558 2.898105 3.851077 23 C 1.714395 5.955683 7.080658 4.493667 5.399837 24 C 2.543631 6.138331 6.698863 4.927197 5.886368 25 C 3.989347 7.168478 7.764589 6.382865 7.345743 26 C 4.702029 8.071401 9.099899 7.342368 8.291963 27 C 6.078124 9.156316 10.153180 8.677833 9.634322 28 C 6.764636 9.433220 10.048300 9.152349 10.117417 29 C 6.301541 8.685351 8.865067 8.413211 9.368985 30 C 4.985047 7.533633 7.642815 7.028139 7.982556 31 C 8.198372 10.697179 11.314315 10.583468 11.548848 32 H 7.359300 6.765804 5.283074 4.629178 3.693696 33 H 7.416258 7.309365 2.674131 4.961818 4.649225 34 H 2.935496 2.589090 4.469776 2.438715 2.762545 35 H 6.160859 2.686087 4.499672 6.011692 6.319398 36 H 3.746309 5.606294 3.097865 3.329737 4.066606 37 H 2.445275 6.537091 8.109056 5.261926 6.110049 38 H 4.423470 8.100077 9.426158 7.190399 8.107735 39 H 6.776805 9.933765 11.167326 9.469540 10.413480 40 H 7.129263 9.151972 9.016997 9.036839 9.975539 41 H 4.920677 7.092485 6.719984 6.584481 7.511443 42 H 5.275507 6.510922 2.259643 3.356455 3.551407 43 H 4.719811 6.963664 3.799651 2.589443 2.718098 6 7 8 9 10 6 N 0.000000 7 N 2.251305 0.000000 8 N 2.185248 1.350459 0.000000 9 N 8.187629 6.618719 6.142705 0.000000 10 N 15.689190 14.233358 13.667322 7.617388 0.000000 11 C 1.354952 1.320973 2.088118 7.818490 15.422357 12 C 1.321526 2.198739 1.341501 7.192689 14.598525 13 C 3.609511 2.431726 1.454642 4.895605 12.339548 14 C 4.488584 2.870053 2.438710 3.775575 11.377153 15 C 4.925050 3.710883 3.270295 3.607759 10.991077 16 C 5.567011 4.207047 4.201967 4.020892 11.133349 17 C 6.149303 5.149374 5.129745 4.814210 11.369870 18 C 6.399846 5.808871 5.488586 5.077552 11.230010 19 C 5.607659 5.272187 4.685722 5.040204 11.461832 20 C 4.703650 4.187463 3.472734 4.541099 11.510650 21 C 5.781093 4.330876 3.757644 2.409531 9.954853 22 C 7.088386 5.393634 5.043029 1.300275 8.874946 23 C 9.194395 7.252203 7.177049 2.307874 7.766467 24 C 9.304956 7.564338 7.249468 1.377686 6.863678 25 C 10.633197 8.976832 8.576330 2.459518 5.388707 26 C 11.809625 10.034526 9.738639 3.740786 4.831592 27 C 13.045197 11.337107 10.974460 4.879433 3.508970 28 C 13.220235 11.685688 11.179491 5.072680 2.596051 29 C 12.190595 10.801743 10.192451 4.226161 3.509754 30 C 10.861983 9.427463 8.851690 2.840441 4.833322 31 C 14.582526 13.094698 12.552282 6.477365 1.157880 32 H 2.151106 2.100870 3.128719 8.574409 16.182531 33 H 2.152178 3.226311 2.129183 7.332673 14.510856 34 H 5.895958 4.213952 4.477274 4.116111 11.219721 35 H 7.443323 6.893293 6.567595 5.475277 10.934113 36 H 6.025122 4.877281 4.033108 2.565752 9.716750 37 H 10.053440 8.029269 8.069405 3.351024 7.730382 38 H 11.847448 9.944009 9.783335 4.094946 5.635319 39 H 13.956143 12.176034 11.877964 5.844993 3.487602 40 H 12.512841 11.281138 10.572152 4.860854 3.488976 41 H 10.084945 8.801496 8.125890 2.466634 5.652047 42 H 3.931494 3.305239 2.069522 4.942120 12.125473 43 H 4.146915 2.791931 2.085884 5.110965 12.429315 11 12 13 14 15 11 C 0.000000 12 C 2.092051 0.000000 13 C 3.481121 2.537880 0.000000 14 C 4.061928 3.621578 1.516414 0.000000 15 C 4.647624 4.124877 2.680129 1.557314 0.000000 16 C 5.049983 5.060214 3.892594 2.586979 1.483357 17 C 5.760462 5.750205 4.984403 3.820785 2.455927 18 C 6.313923 5.871975 5.296411 4.363746 2.818286 19 C 5.746197 4.920872 4.477430 3.860188 2.417987 20 C 4.809655 3.857795 3.151012 2.663969 1.473510 21 C 5.480398 4.792893 2.596539 1.471174 1.575828 22 C 6.615855 6.176972 3.879521 2.616861 2.672904 23 C 8.507861 8.405596 6.081032 4.784747 4.870019 24 C 8.802081 8.379017 6.031779 4.829546 4.728873 25 C 10.202515 9.649305 7.308816 6.184360 5.972573 26 C 11.285681 10.869620 8.485317 7.328309 7.194021 27 C 12.579085 12.062304 9.689904 8.579991 8.373115 28 C 12.890028 12.167176 9.868411 8.845952 8.516783 29 C 11.963882 11.099489 8.885845 7.934110 7.523656 30 C 10.597988 9.794808 7.558148 6.563257 6.188612 31 C 14.290060 13.506514 11.230409 10.244176 9.879763 32 H 1.080287 3.136180 4.463364 4.878542 5.414521 33 H 3.151614 1.080344 2.873593 4.067519 4.437351 34 H 5.147550 5.494047 4.171389 2.767516 2.225507 35 H 7.380983 6.920797 6.322275 5.350638 3.795950 36 H 5.950048 4.886264 2.759012 2.183497 2.210320 37 H 9.279731 9.328644 7.024318 5.724356 5.841954 38 H 11.210676 10.981819 8.581585 7.379749 7.365367 39 H 13.431501 13.001915 10.604489 9.474330 9.313813 40 H 12.395933 11.382025 9.274016 8.418526 7.925761 41 H 9.922610 8.984182 6.848015 5.938914 5.479439 42 H 4.144447 2.665318 1.087211 2.176585 2.904566 43 H 3.898856 3.169381 1.093474 2.117826 3.549222 16 17 18 19 20 16 C 0.000000 17 C 1.346275 0.000000 18 C 2.416638 1.454799 0.000000 19 C 2.752336 2.364447 1.344051 0.000000 20 C 2.443479 2.735720 2.361030 1.330850 0.000000 21 C 2.636207 3.730429 4.053415 3.626539 2.650209 22 C 3.091761 4.134968 4.650066 4.580848 3.877554 23 C 4.717559 5.569662 6.308179 6.612553 6.136893 24 C 4.831365 5.571414 6.001004 6.182013 5.777969 25 C 6.091430 6.657851 6.898979 7.104317 6.847594 26 C 7.169348 7.724608 8.079828 8.393788 8.155090 27 C 8.377431 8.829749 9.052047 9.366863 9.219397 28 C 8.652250 9.005515 9.001838 9.227192 9.164928 29 C 7.794066 8.120436 7.968799 8.080697 8.032575 30 C 6.479960 6.905024 6.849128 6.935598 6.790548 31 C 10.019523 10.301525 10.214727 10.444476 10.449774 32 H 5.575519 6.209374 6.889806 6.475856 5.648991 33 H 5.545121 6.151245 6.028024 4.908455 3.892846 34 H 1.082947 2.109768 3.401581 3.834939 3.432882 35 H 3.302530 2.193163 1.088379 2.161687 3.331157 36 H 3.478463 4.385725 4.369861 3.694896 2.727948 37 H 5.536561 6.330857 7.159226 7.570776 7.140241 38 H 7.222990 7.853101 8.391775 8.768847 8.466502 39 H 9.243000 9.697040 9.991585 10.363763 10.216424 40 H 8.288796 8.526819 8.193881 8.223899 8.251799 41 H 5.925032 6.324267 6.117149 6.068592 5.925345 42 H 4.311521 5.250144 5.265580 4.246873 2.947274 43 H 4.673325 5.868819 6.282924 5.517756 4.193162 21 22 23 24 25 21 C 0.000000 22 C 1.477658 0.000000 23 C 3.889257 2.423863 0.000000 24 C 3.613316 2.216731 1.368081 0.000000 25 C 4.865013 3.587406 2.539715 1.475106 0.000000 26 C 6.098005 4.721818 3.022667 2.507132 1.401153 27 C 7.283171 5.973995 4.405870 3.778402 2.421987 28 C 7.450112 6.306074 5.207650 4.267645 2.792657 29 C 6.488897 5.518130 4.953601 3.764636 2.421904 30 C 5.127322 4.131973 3.772396 2.485484 1.400552 31 C 8.831171 7.726936 6.621623 5.705804 4.230827 32 H 6.307669 7.332232 9.053540 9.470021 10.900707 33 H 5.004115 6.455380 8.789514 8.599804 9.773950 34 H 2.964046 3.065684 4.268534 4.684397 6.032120 35 H 4.861285 5.263021 6.674460 6.279593 6.992035 36 H 1.085496 2.131163 4.486103 3.910905 4.943713 37 H 4.931574 3.482877 1.080092 2.212180 2.944546 38 H 6.292899 4.840231 2.722937 2.734364 2.162116 39 H 8.228030 6.868821 5.068399 4.654514 3.406395 40 H 6.951586 6.156445 5.896732 4.634853 3.406447 41 H 4.471046 3.733559 4.038634 2.675802 2.146676 42 H 2.751433 4.143798 6.478683 6.199502 7.343846 43 H 3.082657 4.110181 6.088069 6.127448 7.401282 26 27 28 29 30 26 C 0.000000 27 C 1.385707 0.000000 28 C 2.407650 1.400018 0.000000 29 C 2.789874 2.427365 1.398911 0.000000 30 C 2.415623 2.790587 2.408092 1.386867 0.000000 31 C 3.721928 2.455663 1.438171 2.455937 3.723257 32 H 11.922191 13.243393 13.627316 12.754647 11.378346 33 H 11.051789 12.174785 12.160646 11.020046 9.770983 34 H 6.963801 8.242952 8.690104 7.975350 6.644837 35 H 8.121620 8.977570 8.846345 7.831370 6.838269 36 H 6.262190 7.326807 7.310677 6.225905 4.935544 37 H 2.912526 4.246293 5.282243 5.310392 4.312277 38 H 1.084595 2.133522 3.386005 3.874376 3.403502 39 H 2.149369 1.084080 2.156124 3.407914 3.874638 40 H 3.874079 3.408046 2.154952 1.084231 2.150497 41 H 3.393823 3.873969 3.394212 2.148042 1.083449 42 H 8.602108 9.717114 9.742491 8.659103 7.391802 43 H 8.490515 9.705747 9.959572 9.057287 7.744192 31 32 33 34 35 31 C 0.000000 32 H 15.041125 0.000000 33 H 13.451439 4.167534 0.000000 34 H 10.087286 5.541946 6.117583 0.000000 35 H 9.973442 7.926857 7.019208 4.185927 0.000000 36 H 8.629991 6.874672 4.862615 3.974904 5.105785 37 H 6.624592 9.746429 9.767216 4.959488 7.467169 38 H 4.587092 11.773585 11.261535 6.856872 8.497921 39 H 2.673357 14.056362 13.152911 9.027766 9.900485 40 H 2.673823 13.231427 11.205310 8.590530 7.990802 41 H 4.601116 10.750726 8.890110 6.241529 6.144592 42 H 11.050755 5.193788 2.567777 4.796662 6.232881 43 H 11.320786 4.805659 3.521084 4.759654 7.292135 36 37 38 39 40 36 H 0.000000 37 H 5.559455 0.000000 38 H 6.610978 2.251830 0.000000 39 H 8.325682 4.699172 2.460940 0.000000 40 H 6.549135 6.332295 4.958549 4.300524 0.000000 41 H 4.133656 4.785152 4.295365 4.958035 2.483765 42 H 2.487817 7.486230 8.829295 10.683509 8.927896 43 H 3.234432 6.968073 8.517148 10.572329 9.499449 41 42 43 41 H 0.000000 42 H 6.577541 0.000000 43 H 7.121570 1.780979 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3268392 0.0637269 0.0618080 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5780178892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000284 -0.000027 0.000009 Rot= 1.000000 -0.000001 0.000004 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2857 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2344 1509. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023314 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005461 0.000022307 -0.000000995 2 9 0.000000095 0.000004563 -0.000001645 3 9 0.000010427 0.000005826 -0.000005695 4 8 -0.000012483 0.000032066 0.000028053 5 1 0.000011512 -0.000008394 -0.000033839 6 7 -0.000016396 -0.000018495 0.000041993 7 7 -0.000005552 -0.000005154 -0.000001577 8 7 0.000015077 0.000000282 0.000015558 9 7 0.000000069 -0.000007218 -0.000003111 10 7 -0.000000750 -0.000010379 -0.000007923 11 6 0.000001879 0.000004556 -0.000030905 12 6 0.000004709 0.000029376 -0.000011914 13 6 -0.000004550 0.000007805 -0.000005436 14 6 0.000008419 -0.000031408 0.000000321 15 6 -0.000016935 0.000024622 -0.000002720 16 6 0.000014700 -0.000017755 0.000000486 17 6 -0.000002138 0.000018599 0.000007490 18 6 -0.000000206 -0.000021935 -0.000001417 19 6 -0.000000882 0.000011395 0.000010595 20 6 -0.000011261 -0.000013180 0.000001266 21 6 -0.000002018 0.000001004 -0.000004805 22 6 0.000007134 -0.000008469 -0.000006245 23 6 -0.000006360 -0.000005488 0.000012788 24 6 -0.000000033 -0.000000639 -0.000004265 25 6 -0.000000479 -0.000010107 0.000001448 26 6 -0.000002846 0.000005571 0.000013237 27 6 0.000006713 -0.000011745 -0.000021244 28 6 -0.000004320 0.000004907 0.000010211 29 6 0.000000113 -0.000016938 -0.000008748 30 6 0.000001644 0.000011174 0.000006048 31 6 0.000005762 0.000006582 0.000008246 32 1 -0.000001091 -0.000000308 -0.000002176 33 1 0.000002273 0.000004139 -0.000003702 34 1 -0.000003428 0.000001201 0.000002104 35 1 -0.000004435 0.000004506 -0.000005236 36 1 -0.000000989 0.000002566 0.000001555 37 1 -0.000000797 -0.000004178 0.000001146 38 1 -0.000000004 -0.000005887 -0.000003738 39 1 -0.000000914 -0.000003443 0.000003235 40 1 0.000000231 0.000001944 0.000002754 41 1 0.000000001 -0.000002144 0.000000065 42 1 0.000003335 0.000000166 -0.000001328 43 1 -0.000000687 -0.000001892 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041993 RMS 0.000011032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035661 RMS 0.000005746 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.53D-08 DEPred=-5.41D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.61D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00432 0.01050 0.01097 0.01116 Eigenvalues --- 0.01442 0.01473 0.01516 0.01715 0.01788 Eigenvalues --- 0.01807 0.01829 0.01891 0.02027 0.02048 Eigenvalues --- 0.02091 0.02126 0.02152 0.02154 0.02169 Eigenvalues --- 0.02182 0.02184 0.02206 0.02214 0.02217 Eigenvalues --- 0.02340 0.02362 0.02398 0.02492 0.02526 Eigenvalues --- 0.02533 0.02555 0.02618 0.02936 0.03446 Eigenvalues --- 0.03922 0.04723 0.05739 0.05873 0.06934 Eigenvalues --- 0.08278 0.09000 0.09199 0.11323 0.12739 Eigenvalues --- 0.12940 0.15690 0.15819 0.15951 0.15983 Eigenvalues --- 0.16000 0.16000 0.16007 0.16033 0.16081 Eigenvalues --- 0.16375 0.17696 0.18014 0.20402 0.21088 Eigenvalues --- 0.22011 0.22300 0.22938 0.23073 0.23448 Eigenvalues --- 0.23860 0.23968 0.24200 0.24617 0.24693 Eigenvalues --- 0.25000 0.25093 0.25932 0.26059 0.27056 Eigenvalues --- 0.29711 0.29985 0.30442 0.31780 0.33203 Eigenvalues --- 0.33368 0.34217 0.34309 0.34473 0.34907 Eigenvalues --- 0.35054 0.35120 0.35234 0.35298 0.35383 Eigenvalues --- 0.35438 0.35479 0.35643 0.35659 0.35794 Eigenvalues --- 0.35941 0.35991 0.37164 0.40155 0.41908 Eigenvalues --- 0.42492 0.43361 0.44447 0.45751 0.46426 Eigenvalues --- 0.46634 0.47657 0.47919 0.48732 0.49729 Eigenvalues --- 0.50383 0.51543 0.52010 0.54031 0.54202 Eigenvalues --- 0.55284 0.56624 0.58153 0.60469 0.61845 Eigenvalues --- 0.64373 0.66530 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.77886931D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55486 -0.55486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045731 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29563 -0.00001 -0.00003 -0.00003 -0.00006 3.29558 R2 3.23974 0.00001 0.00001 0.00001 0.00002 3.23976 R3 2.53438 -0.00000 0.00004 -0.00001 0.00003 2.53442 R4 2.55049 0.00001 -0.00002 0.00002 0.00000 2.55049 R5 1.84793 0.00004 0.00001 0.00005 0.00006 1.84799 R6 2.60717 -0.00002 -0.00004 -0.00003 -0.00006 2.60710 R7 2.56049 -0.00001 -0.00002 -0.00002 -0.00003 2.56046 R8 2.49732 -0.00001 0.00003 -0.00003 -0.00000 2.49732 R9 2.55200 0.00002 -0.00002 0.00002 0.00001 2.55200 R10 2.49628 0.00000 0.00002 -0.00000 0.00002 2.49629 R11 2.53507 0.00001 -0.00002 0.00002 0.00001 2.53508 R12 2.74887 -0.00001 -0.00000 -0.00002 -0.00002 2.74885 R13 2.45716 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60345 0.00001 -0.00003 0.00001 -0.00002 2.60343 R15 2.18808 -0.00001 -0.00001 -0.00000 -0.00001 2.18807 R16 2.04145 0.00000 0.00001 0.00000 0.00001 2.04146 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04156 R18 2.86561 0.00000 -0.00004 0.00001 -0.00002 2.86558 R19 2.05453 -0.00000 -0.00000 -0.00000 -0.00001 2.05452 R20 2.06637 0.00000 0.00002 0.00000 0.00002 2.06638 R21 2.94290 0.00001 0.00018 0.00001 0.00019 2.94309 R22 2.78012 0.00000 -0.00001 -0.00000 -0.00001 2.78011 R23 2.80314 -0.00000 -0.00004 0.00000 -0.00003 2.80310 R24 2.78453 -0.00000 -0.00000 -0.00001 -0.00001 2.78452 R25 2.97788 0.00000 -0.00005 0.00001 -0.00004 2.97784 R26 2.54409 0.00001 0.00001 0.00001 0.00002 2.54411 R27 2.04647 0.00000 -0.00000 0.00000 -0.00000 2.04647 R28 2.74917 -0.00001 -0.00007 -0.00000 -0.00008 2.74910 R29 2.53989 0.00000 0.00003 -0.00001 0.00002 2.53991 R30 2.05674 0.00000 0.00000 0.00000 0.00001 2.05674 R31 2.51494 0.00000 0.00002 -0.00001 0.00002 2.51496 R32 2.79237 0.00000 -0.00000 0.00001 0.00000 2.79237 R33 2.05129 0.00000 0.00001 0.00000 0.00001 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58529 R35 2.04108 0.00000 0.00000 0.00001 0.00001 2.04109 R36 2.78755 -0.00000 0.00000 -0.00000 0.00000 2.78755 R37 2.64779 -0.00000 -0.00001 0.00000 -0.00001 2.64779 R38 2.64666 0.00001 -0.00003 0.00001 -0.00002 2.64664 R39 2.61861 -0.00001 0.00001 -0.00002 -0.00001 2.61860 R40 2.04959 0.00000 0.00001 0.00001 0.00001 2.04960 R41 2.64565 0.00001 -0.00001 0.00001 -0.00000 2.64565 R42 2.04861 0.00000 0.00000 0.00001 0.00001 2.04862 R43 2.64356 -0.00000 -0.00001 0.00000 -0.00001 2.64355 R44 2.71775 -0.00000 0.00003 -0.00001 0.00002 2.71777 R45 2.62080 -0.00001 0.00002 -0.00001 0.00001 2.62081 R46 2.04890 0.00000 -0.00000 0.00001 0.00001 2.04891 R47 2.04742 -0.00000 0.00001 -0.00000 0.00001 2.04743 A1 1.55316 0.00001 -0.00002 0.00004 0.00002 1.55317 A2 1.87042 -0.00000 0.00006 -0.00003 0.00003 1.87044 A3 1.79447 0.00003 -0.00000 0.00005 0.00005 1.79452 A4 1.79451 0.00000 0.00001 -0.00002 -0.00001 1.79450 A5 1.91161 0.00000 -0.00000 0.00003 0.00002 1.91163 A6 2.09708 -0.00001 0.00002 -0.00005 -0.00003 2.09705 A7 2.27448 0.00001 -0.00002 0.00002 0.00000 2.27448 A8 1.94967 0.00001 -0.00001 0.00002 0.00001 1.94968 A9 1.99933 -0.00002 -0.00001 -0.00001 -0.00002 1.99931 A10 2.15899 0.00001 -0.00002 0.00002 0.00000 2.15899 A11 2.12486 0.00001 0.00003 -0.00001 0.00002 2.12488 A12 1.92484 -0.00002 0.00001 -0.00005 -0.00005 1.92479 A13 2.21651 0.00000 -0.00003 0.00001 -0.00002 2.21649 A14 2.14182 0.00001 0.00002 0.00004 0.00007 2.14189 A15 1.92540 -0.00001 -0.00001 -0.00002 -0.00002 1.92537 A16 1.88745 0.00000 0.00001 -0.00000 0.00001 1.88745 A17 1.90359 0.00000 -0.00003 -0.00000 -0.00003 1.90355 A18 1.96158 0.00001 0.00003 0.00001 0.00004 1.96162 A19 1.87394 0.00000 -0.00000 0.00000 0.00000 1.87394 A20 1.91135 -0.00000 -0.00000 0.00001 0.00000 1.91136 A21 1.97899 0.00000 -0.00002 0.00001 -0.00000 1.97899 A22 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-0.87125 D37 2.90636 0.00000 0.00008 -0.00009 -0.00001 2.90635 D38 1.60288 0.00000 0.00011 -0.00008 0.00003 1.60290 D39 -0.04193 0.00000 -0.00017 0.00006 -0.00012 -0.04204 D40 -2.56149 0.00000 0.00008 0.00004 0.00012 -2.56136 D41 2.45379 0.00000 -0.00020 0.00005 -0.00015 2.45364 D42 -0.06577 0.00000 0.00005 0.00004 0.00009 -0.06567 D43 0.07344 0.00001 0.00014 0.00007 0.00022 0.07365 D44 2.66558 0.00000 0.00009 0.00001 0.00011 2.66569 D45 -2.39281 0.00000 0.00008 0.00006 0.00014 -2.39268 D46 0.19933 0.00000 0.00003 -0.00001 0.00003 0.19936 D47 -2.88095 -0.00000 0.00048 -0.00005 0.00044 -2.88052 D48 0.27534 -0.00000 0.00043 -0.00003 0.00040 0.27574 D49 -0.29209 0.00000 0.00022 -0.00003 0.00019 -0.29190 D50 2.86420 0.00000 0.00017 -0.00002 0.00016 2.86436 D51 2.28427 0.00000 0.00053 -0.00003 0.00049 2.28476 D52 -0.84263 0.00000 0.00048 -0.00002 0.00046 -0.84216 D53 0.08271 -0.00000 -0.00065 0.00014 -0.00051 0.08220 D54 3.07719 -0.00000 -0.00051 0.00005 -0.00046 3.07673 D55 -2.46458 0.00000 -0.00036 0.00013 -0.00023 -2.46481 D56 0.52991 0.00000 -0.00023 0.00004 -0.00019 0.52972 D57 1.25304 -0.00000 -0.00069 0.00014 -0.00055 1.25249 D58 -2.03566 -0.00000 -0.00056 0.00006 -0.00050 -2.03616 D59 -0.19955 -0.00000 -0.00024 0.00003 -0.00021 -0.19976 D60 -2.55415 -0.00000 -0.00019 -0.00000 -0.00020 -2.55435 D61 2.32382 0.00000 0.00010 0.00002 0.00012 2.32394 D62 -0.03078 0.00000 0.00014 -0.00001 0.00014 -0.03064 D63 3.13582 -0.00000 -0.00001 -0.00008 -0.00008 3.13574 D64 -0.20755 0.00000 -0.00009 0.00005 -0.00004 -0.20759 D65 -0.02057 -0.00000 0.00004 -0.00009 -0.00005 -0.02062 D66 2.91924 -0.00000 -0.00004 0.00003 -0.00001 2.91923 D67 -2.82793 0.00000 -0.00013 0.00005 -0.00008 -2.82802 D68 0.52179 -0.00000 -0.00011 -0.00006 -0.00016 0.52163 D69 0.51123 -0.00000 -0.00004 -0.00008 -0.00012 0.51111 D70 -2.42223 -0.00001 -0.00002 -0.00018 -0.00020 -2.42243 D71 -0.27596 0.00000 0.00004 0.00010 0.00014 -0.27582 D72 2.64176 0.00001 0.00003 0.00021 0.00023 2.64199 D73 2.73390 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D91 0.00729 -0.00000 -0.00001 -0.00001 -0.00002 0.00727 D92 -3.12505 -0.00000 -0.00000 -0.00002 -0.00002 -3.12507 D93 3.13501 -0.00000 0.00001 -0.00001 0.00000 3.13501 D94 -0.00519 -0.00000 0.00001 -0.00001 0.00000 -0.00519 D95 -0.00577 0.00000 0.00000 0.00001 0.00001 -0.00576 D96 3.13721 0.00000 0.00000 0.00001 0.00001 3.13723 D97 -0.00376 0.00000 0.00000 0.00001 0.00001 -0.00376 D98 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14083 D99 3.12869 0.00000 -0.00000 0.00002 0.00001 3.12871 D100 -0.00838 0.00000 0.00000 0.00001 0.00001 -0.00837 D101 -0.00135 0.00000 0.00000 0.00000 0.00001 -0.00134 D102 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D103 3.13575 0.00000 0.00000 0.00001 0.00001 3.13576 D104 -0.00329 0.00000 -0.00000 0.00001 0.00001 -0.00329 D105 0.00284 -0.00000 -0.00001 -0.00000 -0.00001 0.00283 D106 -3.14007 -0.00000 -0.00000 -0.00001 -0.00001 -3.14008 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00001 -3.14131 D108 -0.00103 -0.00000 0.00000 -0.00001 -0.00001 -0.00104 D109 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003497 0.000006 NO RMS Displacement 0.000457 0.000004 NO Predicted change in Energy=-2.389472D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.607561 5.317793 7.278541 2 9 0 -1.117637 7.949667 3.831104 3 9 0 3.886813 9.618307 3.857941 4 8 0 3.104149 5.630536 4.900619 5 1 0 3.258881 5.388418 3.965872 6 7 0 5.281489 7.428895 0.957278 7 7 0 4.375719 6.029527 2.470427 8 7 0 4.959687 7.077813 3.089962 9 7 0 2.045678 7.545343 8.477173 10 7 0 -0.363119 9.394771 15.463035 11 6 0 4.591656 6.286755 1.192853 12 6 0 5.490994 7.901064 2.173662 13 6 0 4.932998 7.176400 4.541003 14 6 0 3.528834 6.933518 5.059466 15 6 0 2.414749 8.012675 4.918844 16 6 0 1.056129 7.523359 4.579706 17 6 0 0.112414 8.380609 4.147268 18 6 0 0.347262 9.811717 4.261724 19 6 0 1.636427 10.187494 4.203839 20 6 0 2.661192 9.352201 4.356569 21 6 0 3.059755 7.585932 6.291805 22 6 0 2.276485 6.926427 7.357178 23 6 0 0.976544 5.535751 8.857623 24 6 0 1.309142 6.769827 9.345555 25 6 0 0.949581 7.317634 10.667131 26 6 0 0.335061 6.520979 11.642284 27 6 0 -0.006226 7.050607 12.876460 28 6 0 0.270442 8.394964 13.152516 29 6 0 0.889110 9.199835 12.190037 30 6 0 1.224747 8.659830 10.957495 31 6 0 -0.080485 8.948930 14.432492 32 1 0 4.238794 5.627901 0.412834 33 1 0 6.003978 8.814666 2.436964 34 1 0 0.824449 6.471865 4.695719 35 1 0 -0.476493 10.448800 4.578156 36 1 0 3.686618 8.378042 6.689199 37 1 0 0.400040 4.753122 9.328518 38 1 0 0.126928 5.475187 11.443886 39 1 0 -0.480941 6.430910 13.628696 40 1 0 1.101650 10.239775 12.411208 41 1 0 1.703677 9.273352 10.203780 42 1 0 5.314287 8.155329 4.820890 43 1 0 5.575979 6.399472 4.963688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122332 0.000000 3 F 5.948942 5.275376 0.000000 4 O 2.827030 4.934138 4.195481 0.000000 5 H 3.702111 5.072679 4.277606 0.977914 0.000000 6 N 7.610051 7.034124 3.892621 4.850242 4.160064 7 N 5.593499 5.976232 3.878604 2.771627 1.973500 8 N 5.646115 6.184116 2.862685 2.969194 2.552257 9 N 2.567224 5.635246 5.387417 4.192683 5.145487 10 N 9.353677 11.745613 12.360829 11.736953 12.702540 11 C 6.846847 6.505511 4.324204 4.048559 3.205142 12 C 6.914776 6.813478 2.891214 4.276519 3.808902 13 C 4.691169 6.141016 2.742988 2.421509 2.516013 14 C 3.350545 4.912344 2.963090 1.379621 1.912109 15 C 3.671800 3.696606 2.422920 2.479958 2.916752 16 C 3.528783 2.338247 3.594791 2.807161 3.128400 17 C 4.628302 1.341155 3.982674 4.132907 4.345845 18 C 5.557418 2.408027 3.567753 5.048850 5.303832 19 C 5.759220 3.568146 2.346882 4.837931 5.071500 20 C 5.091612 4.064821 1.349662 3.787214 4.027587 21 C 2.868269 4.861888 3.276930 2.400197 3.206039 22 C 1.743945 5.000028 4.699366 2.898111 3.851173 23 C 1.714406 5.956381 7.080519 4.493726 5.400000 24 C 2.543619 6.139254 6.698667 4.927220 5.886490 25 C 3.989340 7.169666 7.764373 6.382877 7.345857 26 C 4.702038 8.072547 9.099691 7.342397 8.292088 27 C 6.078128 9.157620 10.152956 8.677850 9.634437 28 C 6.764646 9.434711 10.048076 9.152364 10.117536 29 C 6.301524 8.686869 8.864827 8.413199 9.369077 30 C 4.985023 7.535020 7.642574 7.028124 7.982646 31 C 8.198394 10.698768 11.314091 10.583489 11.548972 32 H 7.359178 6.765097 5.283559 4.629000 3.693462 33 H 7.416028 7.308163 2.673463 4.961581 4.648902 34 H 2.935322 2.589045 4.469904 2.438617 2.762788 35 H 6.161379 2.686041 4.499651 6.011709 6.319445 36 H 3.746321 5.606521 3.097476 3.329727 4.066611 37 H 2.445274 6.537798 8.108935 5.261973 6.110201 38 H 4.423476 8.101014 9.425961 7.190433 8.107858 39 H 6.776823 9.935030 11.167114 9.469573 10.413608 40 H 7.129243 9.153578 9.016747 9.036815 9.975621 41 H 4.920640 7.093867 6.719728 6.584448 7.511516 42 H 5.275555 6.510885 2.259482 3.356434 3.551275 43 H 4.719843 6.963501 3.799587 2.589437 2.717869 6 7 8 9 10 6 N 0.000000 7 N 2.251282 0.000000 8 N 2.185213 1.350462 0.000000 9 N 8.187360 6.618746 6.142645 0.000000 10 N 15.688954 14.233388 13.667242 7.617411 0.000000 11 C 1.354935 1.320981 2.088119 7.818400 15.422311 12 C 1.321525 2.198763 1.341504 7.192426 14.598261 13 C 3.609472 2.431700 1.454631 4.895526 12.339401 14 C 4.488335 2.870112 2.438670 3.775553 11.377140 15 C 4.924734 3.711203 3.270396 3.607814 10.991211 16 C 5.566380 4.207169 4.201859 4.021187 11.133881 17 C 6.148263 5.149287 5.129448 4.814899 11.371070 18 C 6.398734 5.808801 5.488326 5.078492 11.231557 19 C 5.606826 5.272298 4.685605 5.040817 11.462814 20 C 4.703216 4.187756 3.472782 4.541253 11.510945 21 C 5.780826 4.330946 3.757623 2.409530 9.954869 22 C 7.088106 5.393659 5.042978 1.300276 8.874973 23 C 9.194129 7.252206 7.176998 2.307866 7.766479 24 C 9.304682 7.564346 7.249399 1.377678 6.863698 25 C 10.632923 8.976837 8.576244 2.459511 5.388727 26 C 11.809353 10.034511 9.738555 3.740783 4.831592 27 C 13.044920 11.337089 10.974360 4.879426 3.508967 28 C 13.219975 11.685702 11.179397 5.072686 2.596057 29 C 12.190328 10.801765 10.192347 4.226151 3.509786 30 C 10.861708 9.427484 8.851589 2.840423 4.833358 31 C 14.582273 13.094720 12.552188 6.477380 1.157875 32 H 2.151096 2.100890 3.128729 8.574375 16.182567 33 H 2.152167 3.226352 2.129227 7.332356 14.510512 34 H 5.895512 4.214156 4.477257 4.116206 11.220017 35 H 7.442106 6.893218 6.567368 5.476655 10.936381 36 H 6.024900 4.877338 4.033090 2.565721 9.716702 37 H 10.053158 8.029237 8.069334 3.351031 7.730434 38 H 11.847170 9.943967 9.783252 4.094939 5.635321 39 H 13.955874 12.176011 11.877872 5.844994 3.487571 40 H 12.512578 11.281172 10.572042 4.860841 3.489015 41 H 10.084670 8.801532 8.125786 2.466607 5.652093 42 H 3.931448 3.305242 2.069516 4.942095 12.125362 43 H 4.147018 2.791744 2.085860 5.110834 12.429039 11 12 13 14 15 11 C 0.000000 12 C 2.092078 0.000000 13 C 3.481105 2.537872 0.000000 14 C 4.061846 3.621337 1.516401 0.000000 15 C 4.647659 4.124532 2.680242 1.557414 0.000000 16 C 5.049745 5.059618 3.892556 2.586958 1.483339 17 C 5.759896 5.749279 4.984292 3.820746 2.455901 18 C 6.313335 5.870994 5.296401 4.363808 2.818308 19 C 5.745883 4.920067 4.477470 3.860266 2.418026 20 C 4.809652 3.857286 3.151067 2.663999 1.473505 21 C 5.480319 4.792633 2.596548 1.471169 1.575807 22 C 6.615747 6.176716 3.879483 2.616851 2.672925 23 C 8.507747 8.405373 6.080992 4.784760 4.870069 24 C 8.801978 8.378761 6.031696 4.829533 4.728934 25 C 10.202420 9.649032 7.308693 6.184334 5.972655 26 C 11.285569 10.869364 8.485210 7.328292 7.194088 27 C 12.578977 12.062030 9.689768 8.579962 8.373192 28 C 12.889957 12.166895 9.868256 8.845925 8.516898 29 C 11.963818 11.099185 8.885665 7.934064 7.523774 30 C 10.597915 9.794504 7.557980 6.563209 6.188717 31 C 14.290001 13.506232 11.230246 10.244154 9.879893 32 H 1.080292 3.136207 4.463356 4.878511 5.414648 33 H 3.151634 1.080347 2.873655 4.067256 4.436832 34 H 5.147445 5.493635 4.171389 2.767514 2.225519 35 H 7.380313 6.919786 6.322386 5.350841 3.796057 36 H 5.949992 4.886037 2.759013 2.183477 2.210272 37 H 9.279587 9.328414 7.024264 5.724359 5.842000 38 H 11.210536 10.981581 8.581505 7.379736 7.365402 39 H 13.431390 13.001660 10.604370 9.474313 9.313889 40 H 12.395886 11.381707 9.273814 8.418471 7.925889 41 H 9.922550 8.983860 6.847829 5.938854 5.479551 42 H 4.144445 2.665275 1.087208 2.176599 2.904698 43 H 3.898820 3.169581 1.093483 2.117825 3.549340 16 17 18 19 20 16 C 0.000000 17 C 1.346283 0.000000 18 C 2.416648 1.454759 0.000000 19 C 2.752387 2.364455 1.344062 0.000000 20 C 2.443498 2.735703 2.361022 1.330858 0.000000 21 C 2.636232 3.730599 4.053760 3.626788 2.650226 22 C 3.091917 4.135380 4.650660 4.581242 3.877633 23 C 4.717785 5.570223 6.308897 6.613007 6.137004 24 C 4.831681 5.572159 6.001971 6.182621 5.778121 25 C 6.091832 6.658781 6.900180 7.105068 6.847793 26 C 7.169708 7.725481 8.080952 8.394483 8.155265 27 C 8.377841 8.830728 9.053307 9.367642 9.219599 28 C 8.652749 9.006646 9.003293 9.228104 9.165189 29 C 7.794588 8.121608 7.970329 8.081665 8.032852 30 C 6.480446 6.906115 6.850560 6.936505 6.790801 31 C 10.020057 10.302720 10.216257 10.445438 10.450055 32 H 5.575388 6.208898 6.889288 6.475641 5.649096 33 H 5.544369 6.150128 6.026797 4.907341 3.892048 34 H 1.082947 2.109762 3.401569 3.834990 3.432927 35 H 3.302595 2.193146 1.088382 2.161672 3.331171 36 H 3.478494 4.385927 4.370281 3.695188 2.727938 37 H 5.536775 6.331409 7.159929 7.571221 7.140351 38 H 7.223253 7.853809 8.392705 8.769418 8.466628 39 H 9.243390 9.697983 9.992795 10.364512 10.216618 40 H 8.289355 8.528058 8.195512 8.224939 8.252101 41 H 5.925538 6.325381 6.118638 6.069553 5.925617 42 H 4.311551 5.250143 5.265703 4.247011 2.947373 43 H 4.673287 5.868730 6.282965 5.517839 4.193231 21 22 23 24 25 21 C 0.000000 22 C 1.477660 0.000000 23 C 3.889271 2.423873 0.000000 24 C 3.613318 2.216736 1.368079 0.000000 25 C 4.865007 3.587409 2.539714 1.475106 0.000000 26 C 6.098008 4.721827 3.022666 2.507134 1.401149 27 C 7.283165 5.973999 4.405868 3.778402 2.421984 28 C 7.450111 6.306089 5.207665 4.267660 2.792671 29 C 6.488877 5.518126 4.953598 3.764630 2.421896 30 C 5.127297 4.131963 3.772391 2.485475 1.400542 31 C 8.831175 7.726959 6.621651 5.705829 4.230852 32 H 6.307640 7.332172 9.053465 9.469972 10.900675 33 H 5.003802 6.455088 8.789268 8.599505 9.773621 34 H 2.963989 3.065681 4.268593 4.684515 6.032308 35 H 4.861858 5.263931 6.675568 6.281037 6.993819 36 H 1.085503 2.131163 4.486109 3.910879 4.943660 37 H 4.931584 3.482884 1.080096 2.212206 2.944588 38 H 6.292905 4.840234 2.722915 2.734358 2.162109 39 H 8.228036 6.868833 5.068403 4.654520 3.406397 40 H 6.951557 6.156438 5.896732 4.634848 3.406441 41 H 4.471005 3.733539 4.038628 2.675789 2.146669 42 H 2.751494 4.143815 6.478690 6.199468 7.343768 43 H 3.082688 4.110127 6.087984 6.127302 7.401070 26 27 28 29 30 26 C 0.000000 27 C 1.385703 0.000000 28 C 2.407653 1.400016 0.000000 29 C 2.789851 2.427340 1.398905 0.000000 30 C 2.415608 2.790577 2.408105 1.386873 0.000000 31 C 3.721947 2.455683 1.438182 2.455947 3.723280 32 H 11.922134 13.243348 13.627324 12.754670 11.378354 33 H 11.051494 12.174462 12.160290 11.019649 9.770592 34 H 6.963955 8.243148 8.690377 7.975638 6.645093 35 H 8.123319 8.979461 8.848492 7.833615 6.840365 36 H 6.262161 7.326757 7.310609 6.225802 4.935439 37 H 2.912568 4.246337 5.282307 5.310436 4.312316 38 H 1.084602 2.133529 3.386016 3.874359 3.403488 39 H 2.149373 1.084084 2.156114 3.407891 3.874632 40 H 3.874060 3.408025 2.154941 1.084235 2.150502 41 H 3.393812 3.873962 3.394226 2.148055 1.083452 42 H 8.602047 9.717020 9.742371 8.658956 7.391670 43 H 8.490326 9.705512 9.959298 9.056981 7.743911 31 32 33 34 35 31 C 0.000000 32 H 15.041151 0.000000 33 H 13.451075 4.167547 0.000000 34 H 10.087592 5.541944 6.117043 0.000000 35 H 9.975690 7.926217 7.017948 4.185962 0.000000 36 H 8.629922 6.874659 4.862335 3.974857 5.106470 37 H 6.624671 9.746317 9.766974 4.959539 7.468267 38 H 4.587121 11.773482 11.261282 6.856942 8.499364 39 H 2.673364 14.056306 13.152617 9.027945 9.902310 40 H 2.673820 13.231479 11.204878 8.590852 7.993180 41 H 4.601140 10.750756 8.889680 6.241803 6.146745 42 H 11.050623 5.193798 2.567781 4.796704 6.233142 43 H 11.320494 4.805586 3.521460 4.759631 7.292332 36 37 38 39 40 36 H 0.000000 37 H 5.559464 0.000000 38 H 6.610975 2.251832 0.000000 39 H 8.325652 4.699216 2.460957 0.000000 40 H 6.549007 6.332345 4.958537 4.300502 0.000000 41 H 4.133511 4.785189 4.295352 4.958032 2.483777 42 H 2.487868 7.486224 8.829265 10.683433 8.927718 43 H 3.234473 6.967967 8.517008 10.572116 9.499111 41 42 43 41 H 0.000000 42 H 6.577384 0.000000 43 H 7.121269 1.780985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3268228 0.0637250 0.0618073 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5699954037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000282 0.000220 -0.000161 Rot= 1.000000 -0.000005 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2108 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2481 2423. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023317 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007454 0.000006155 0.000003298 2 9 0.000008371 0.000008522 0.000002346 3 9 0.000012409 0.000004678 -0.000005284 4 8 -0.000009742 0.000009081 0.000010945 5 1 0.000005375 -0.000002251 -0.000011577 6 7 -0.000010564 -0.000003756 0.000022650 7 7 0.000002812 -0.000002984 -0.000008253 8 7 0.000005755 0.000013832 0.000019943 9 7 0.000007337 -0.000001199 -0.000001022 10 7 0.000002127 -0.000005361 0.000003035 11 6 0.000000302 -0.000000715 -0.000021487 12 6 0.000005488 0.000011176 -0.000019170 13 6 0.000006458 0.000004657 -0.000005248 14 6 -0.000006774 -0.000010168 0.000009846 15 6 0.000000294 0.000012370 -0.000012453 16 6 0.000012735 -0.000005801 0.000002328 17 6 -0.000016656 -0.000000398 -0.000001726 18 6 -0.000001073 -0.000007181 0.000001844 19 6 0.000005626 0.000013360 0.000004953 20 6 -0.000020430 -0.000017378 0.000008241 21 6 0.000001805 0.000001163 -0.000002920 22 6 -0.000000580 0.000003622 -0.000005642 23 6 -0.000009952 -0.000007827 0.000001151 24 6 0.000000990 -0.000003814 0.000000005 25 6 -0.000001155 -0.000011504 -0.000001535 26 6 -0.000004507 -0.000003091 0.000011451 27 6 0.000002376 -0.000015808 -0.000011838 28 6 0.000000138 0.000006305 0.000012415 29 6 0.000004387 -0.000007234 -0.000011902 30 6 0.000002157 0.000018899 0.000009917 31 6 -0.000000667 -0.000003218 -0.000010887 32 1 -0.000001258 0.000001468 0.000001060 33 1 0.000000217 -0.000000234 0.000000561 34 1 -0.000000620 0.000002134 0.000001214 35 1 -0.000004895 -0.000000122 -0.000002296 36 1 -0.000002322 -0.000001487 0.000001449 37 1 0.000000073 -0.000000088 0.000000888 38 1 0.000000245 -0.000001696 -0.000001193 39 1 0.000000266 -0.000003617 0.000000426 40 1 0.000000462 -0.000000102 0.000001431 41 1 -0.000001116 -0.000002657 0.000002756 42 1 0.000002167 -0.000000568 0.000000509 43 1 -0.000005516 0.000002835 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022650 RMS 0.000007682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016300 RMS 0.000003950 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is 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= -3.01D-08 DEPred=-2.39D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.32D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00351 0.01019 0.01095 0.01125 Eigenvalues --- 0.01360 0.01451 0.01531 0.01715 0.01787 Eigenvalues --- 0.01803 0.01840 0.01879 0.02030 0.02082 Eigenvalues --- 0.02091 0.02138 0.02152 0.02164 0.02182 Eigenvalues --- 0.02184 0.02206 0.02212 0.02214 0.02313 Eigenvalues --- 0.02331 0.02356 0.02413 0.02509 0.02522 Eigenvalues --- 0.02552 0.02617 0.02703 0.02938 0.03415 Eigenvalues --- 0.04035 0.04726 0.05734 0.05903 0.06933 Eigenvalues --- 0.08280 0.09019 0.09211 0.11209 0.12661 Eigenvalues --- 0.12883 0.15664 0.15807 0.15949 0.15983 Eigenvalues --- 0.16000 0.16000 0.16007 0.16044 0.16182 Eigenvalues --- 0.16391 0.17705 0.18097 0.20391 0.21106 Eigenvalues --- 0.21994 0.22338 0.22863 0.23194 0.23446 Eigenvalues --- 0.23771 0.24069 0.24336 0.24669 0.24772 Eigenvalues --- 0.25000 0.25165 0.26016 0.26308 0.27257 Eigenvalues --- 0.29629 0.30103 0.30564 0.31783 0.32796 Eigenvalues --- 0.33402 0.33539 0.34363 0.34560 0.34872 Eigenvalues --- 0.34980 0.35123 0.35215 0.35307 0.35402 Eigenvalues --- 0.35420 0.35447 0.35602 0.35673 0.35820 Eigenvalues --- 0.35970 0.35981 0.36738 0.40344 0.41931 Eigenvalues --- 0.42462 0.42724 0.43663 0.45743 0.46436 Eigenvalues --- 0.46829 0.47728 0.48104 0.48649 0.50035 Eigenvalues --- 0.50566 0.51489 0.52043 0.53556 0.54342 Eigenvalues --- 0.55280 0.56902 0.58112 0.60562 0.62596 Eigenvalues --- 0.64046 0.66146 1.30061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.49611896D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70675 -0.70803 0.00128 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043041 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29558 -0.00000 -0.00004 0.00000 -0.00003 3.29554 R2 3.23976 0.00000 0.00001 -0.00000 0.00001 3.23977 R3 2.53442 -0.00001 0.00002 -0.00002 0.00000 2.53442 R4 2.55049 0.00001 0.00000 0.00002 0.00002 2.55051 R5 1.84799 0.00001 0.00004 0.00001 0.00005 1.84804 R6 2.60710 -0.00000 -0.00004 0.00001 -0.00004 2.60707 R7 2.56046 -0.00001 -0.00002 -0.00001 -0.00003 2.56043 R8 2.49732 -0.00001 -0.00000 -0.00001 -0.00001 2.49731 R9 2.55200 0.00002 0.00000 0.00002 0.00002 2.55202 R10 2.49629 0.00000 0.00001 0.00000 0.00001 2.49631 R11 2.53508 0.00001 0.00000 0.00001 0.00002 2.53509 R12 2.74885 0.00000 -0.00001 0.00001 -0.00001 2.74885 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60343 0.00001 -0.00001 0.00001 -0.00000 2.60343 R15 2.18807 0.00000 -0.00001 0.00000 -0.00000 2.18806 R16 2.04146 -0.00000 0.00001 -0.00000 0.00000 2.04146 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R18 2.86558 0.00001 -0.00002 0.00003 0.00001 2.86559 R19 2.05452 -0.00000 -0.00000 -0.00000 -0.00001 2.05452 R20 2.06638 -0.00000 0.00001 -0.00001 0.00000 2.06639 R21 2.94309 0.00000 0.00013 -0.00002 0.00012 2.94320 R22 2.78011 -0.00000 -0.00001 -0.00001 -0.00002 2.78009 R23 2.80310 -0.00000 -0.00002 -0.00000 -0.00003 2.80307 R24 2.78452 -0.00001 -0.00001 -0.00002 -0.00003 2.78449 R25 2.97784 0.00000 -0.00003 0.00002 -0.00001 2.97784 R26 2.54411 0.00001 0.00001 0.00001 0.00002 2.54412 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74910 -0.00000 -0.00005 0.00001 -0.00005 2.74905 R29 2.53991 0.00001 0.00002 0.00001 0.00002 2.53993 R30 2.05674 0.00000 0.00000 0.00000 0.00001 2.05675 R31 2.51496 0.00000 0.00001 0.00000 0.00001 2.51497 R32 2.79237 -0.00000 0.00000 -0.00000 0.00000 2.79237 R33 2.05130 -0.00000 0.00001 -0.00001 0.00000 2.05131 R34 2.58529 0.00000 -0.00000 0.00000 0.00000 2.58530 R35 2.04109 0.00000 0.00001 -0.00000 0.00000 2.04109 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64779 0.00000 -0.00001 0.00001 0.00000 2.64779 R38 2.64664 0.00001 -0.00001 0.00002 0.00001 2.64665 R39 2.61860 -0.00001 -0.00001 -0.00001 -0.00002 2.61858 R40 2.04960 -0.00000 0.00001 -0.00000 0.00001 2.04961 R41 2.64565 0.00001 -0.00000 0.00001 0.00001 2.64566 R42 2.04862 0.00000 0.00001 0.00000 0.00001 2.04863 R43 2.64355 0.00000 -0.00001 0.00001 -0.00000 2.64354 R44 2.71777 -0.00001 0.00001 -0.00002 -0.00000 2.71777 R45 2.62081 -0.00001 0.00001 -0.00002 -0.00001 2.62080 R46 2.04891 0.00000 0.00001 0.00000 0.00001 2.04891 R47 2.04743 -0.00000 0.00000 -0.00001 -0.00000 2.04743 A1 1.55317 0.00001 0.00001 0.00001 0.00002 1.55319 A2 1.87044 -0.00000 0.00002 0.00001 0.00003 1.87047 A3 1.79452 0.00002 0.00004 0.00001 0.00005 1.79457 A4 1.79450 0.00001 -0.00001 0.00003 0.00002 1.79452 A5 1.91163 -0.00001 0.00002 -0.00003 -0.00002 1.91162 A6 2.09705 -0.00000 -0.00002 -0.00001 -0.00002 2.09703 A7 2.27448 0.00001 0.00000 0.00004 0.00004 2.27452 A8 1.94968 0.00000 0.00001 -0.00000 0.00001 1.94969 A9 1.99931 -0.00001 -0.00001 -0.00002 -0.00004 1.99927 A10 2.15899 0.00001 0.00000 0.00002 0.00003 2.15902 A11 2.12488 0.00000 0.00001 0.00000 0.00001 2.12489 A12 1.92479 -0.00000 -0.00003 0.00001 -0.00002 1.92477 A13 2.21649 0.00000 -0.00002 0.00001 -0.00001 2.21648 A14 2.14189 0.00000 0.00005 -0.00002 0.00003 2.14192 A15 1.92537 0.00000 -0.00002 0.00002 0.00001 1.92538 A16 1.88745 -0.00000 0.00000 0.00001 0.00002 1.88747 A17 1.90355 0.00000 -0.00002 -0.00000 -0.00002 1.90353 A18 1.96162 0.00000 0.00003 -0.00000 0.00003 1.96164 A19 1.87394 -0.00000 0.00000 -0.00003 -0.00002 1.87392 A20 1.91136 0.00000 0.00000 -0.00001 -0.00001 1.91135 A21 1.97899 0.00000 -0.00000 0.00001 0.00001 1.97900 A22 2.00846 -0.00000 -0.00004 -0.00001 -0.00005 2.00841 A23 2.00108 -0.00000 0.00002 -0.00001 0.00001 2.00109 A24 2.11828 -0.00000 0.00003 -0.00000 0.00003 2.11831 A25 2.10670 -0.00000 0.00002 -0.00001 0.00001 2.10671 A26 2.03450 -0.00000 -0.00008 0.00000 -0.00008 2.03442 A27 2.14686 0.00000 -0.00005 0.00004 -0.00001 2.14684 A28 1.94532 0.00000 0.00003 -0.00001 0.00002 1.94534 A29 2.07690 -0.00000 0.00005 -0.00001 0.00004 2.07694 A30 2.10621 0.00000 0.00004 -0.00001 0.00002 2.10623 A31 2.10068 -0.00000 -0.00002 0.00000 -0.00002 2.10066 A32 2.08489 0.00000 0.00003 -0.00000 0.00003 2.08492 A33 2.09752 -0.00000 -0.00002 0.00000 -0.00001 2.09751 A34 2.11067 0.00001 -0.00003 0.00002 -0.00001 2.11066 A35 2.07454 -0.00001 -0.00001 -0.00002 -0.00002 2.07452 A36 2.08056 -0.00000 0.00004 -0.00001 0.00003 2.08059 A37 2.01140 0.00000 0.00003 0.00001 0.00004 2.01144 A38 2.06749 -0.00000 0.00002 -0.00002 -0.00001 2.06749 A39 2.18318 0.00000 -0.00004 0.00002 -0.00002 2.18316 A40 2.16293 -0.00001 -0.00003 -0.00002 -0.00005 2.16289 A41 2.06246 -0.00000 -0.00001 0.00000 -0.00000 2.06246 A42 2.13305 -0.00000 -0.00002 -0.00001 -0.00003 2.13301 A43 2.07782 0.00001 0.00004 0.00001 0.00005 2.07786 A44 2.18343 -0.00000 -0.00001 -0.00001 -0.00002 2.18342 A45 2.03324 0.00000 -0.00002 0.00001 -0.00001 2.03323 A46 2.13185 0.00000 0.00004 0.00001 0.00005 2.13190 A47 1.93663 0.00000 -0.00003 0.00002 -0.00002 1.93661 A48 1.94749 -0.00000 -0.00001 -0.00001 -0.00002 1.94747 A49 1.99304 -0.00000 -0.00001 -0.00000 -0.00001 1.99303 A50 2.19260 -0.00000 0.00001 -0.00001 0.00001 2.19260 A51 2.09748 0.00001 -0.00000 0.00001 0.00000 2.09749 A52 1.93232 -0.00001 -0.00002 -0.00001 -0.00003 1.93230 A53 2.10122 0.00001 -0.00002 0.00002 0.00000 2.10122 A54 2.24963 0.00000 0.00003 -0.00001 0.00002 2.24966 A55 1.99648 0.00000 0.00000 0.00001 0.00001 1.99649 A56 2.07829 0.00000 -0.00000 0.00000 0.00000 2.07829 A57 2.20839 -0.00000 0.00000 -0.00001 -0.00001 2.20838 A58 2.11681 -0.00000 0.00001 -0.00001 -0.00000 2.11681 A59 2.08719 0.00000 -0.00000 0.00000 -0.00000 2.08719 A60 2.07918 0.00000 -0.00000 0.00001 0.00000 2.07918 A61 2.10664 -0.00000 0.00000 -0.00000 -0.00000 2.10664 A62 2.10027 0.00000 -0.00001 0.00000 -0.00001 2.10027 A63 2.07623 0.00000 0.00001 0.00000 0.00001 2.07624 A64 2.08744 -0.00000 0.00001 -0.00000 0.00001 2.08744 A65 2.10294 0.00000 0.00001 0.00000 0.00001 2.10294 A66 2.09280 0.00000 -0.00001 0.00000 -0.00001 2.09279 A67 2.09927 0.00000 -0.00002 0.00001 -0.00001 2.09926 A68 2.09110 -0.00000 0.00001 -0.00001 0.00001 2.09110 A69 2.09282 -0.00000 0.00001 -0.00000 0.00001 2.09282 A70 2.08801 -0.00000 0.00001 -0.00000 0.00001 2.08803 A71 2.09232 0.00000 -0.00001 0.00000 -0.00001 2.09231 A72 2.10286 -0.00000 -0.00000 0.00000 -0.00000 2.10285 A73 2.10581 -0.00000 -0.00000 -0.00000 -0.00001 2.10580 A74 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A75 2.09988 0.00000 0.00001 0.00000 0.00001 2.09988 A76 3.14143 -0.00000 -0.00004 -0.00001 -0.00005 3.14138 A77 3.14155 0.00000 -0.00010 0.00031 0.00022 3.14176 D1 0.00941 0.00000 -0.00006 0.00024 0.00018 0.00959 D2 3.13878 0.00000 -0.00001 0.00013 0.00011 3.13889 D3 -0.01067 -0.00000 0.00006 -0.00023 -0.00017 -0.01084 D4 3.12638 -0.00000 0.00004 -0.00008 -0.00004 3.12634 D5 -0.89163 0.00000 0.00027 0.00007 0.00034 -0.89130 D6 1.65563 0.00000 0.00026 0.00007 0.00034 1.65597 D7 2.87555 0.00000 0.00021 0.00008 0.00029 2.87585 D8 -0.00712 0.00000 -0.00002 0.00011 0.00009 -0.00703 D9 3.13424 0.00000 0.00000 0.00003 0.00003 3.13428 D10 0.00609 -0.00000 0.00005 -0.00016 -0.00011 0.00599 D11 -3.12885 -0.00000 0.00001 -0.00004 -0.00003 -3.12887 D12 -0.00096 -0.00000 0.00005 -0.00008 -0.00003 -0.00099 D13 3.13417 -0.00000 -0.00016 -0.00002 -0.00018 3.13399 D14 0.00511 0.00000 -0.00002 -0.00002 -0.00004 0.00507 D15 -3.13626 0.00000 -0.00004 0.00006 0.00002 -3.13624 D16 -0.00344 0.00000 -0.00007 0.00016 0.00009 -0.00335 D17 3.13184 0.00000 -0.00003 0.00005 0.00001 3.13185 D18 -3.13771 0.00000 0.00018 0.00009 0.00026 -3.13745 D19 -0.00243 0.00000 0.00021 -0.00002 0.00019 -0.00224 D20 -0.83827 -0.00000 -0.00022 -0.00012 -0.00034 -0.83861 D21 -2.98998 -0.00000 -0.00024 -0.00014 -0.00039 -2.99037 D22 1.21589 -0.00000 -0.00024 -0.00014 -0.00038 1.21551 D23 2.29534 0.00000 -0.00048 -0.00004 -0.00052 2.29481 D24 0.14363 -0.00000 -0.00051 -0.00007 -0.00057 0.14306 D25 -1.93369 -0.00000 -0.00050 -0.00006 -0.00056 -1.93426 D26 -0.00533 -0.00000 0.00005 -0.00018 -0.00013 -0.00546 D27 -3.13543 -0.00000 0.00000 -0.00007 -0.00007 -3.13550 D28 -0.00325 -0.00000 -0.00001 -0.00000 -0.00001 -0.00326 D29 -3.13756 0.00000 -0.00003 0.00005 0.00002 -3.13754 D30 1.20107 -0.00000 -0.00008 -0.00003 -0.00010 1.20097 D31 -1.30451 -0.00000 -0.00004 -0.00003 -0.00007 -1.30458 D32 -2.60796 -0.00000 -0.00001 -0.00004 -0.00005 -2.60801 D33 -2.97419 0.00000 -0.00006 0.00001 -0.00006 -2.97425 D34 0.80341 0.00000 -0.00003 0.00000 -0.00002 0.80339 D35 -0.50004 0.00000 -0.00000 -0.00001 -0.00001 -0.50005 D36 -0.87125 -0.00000 -0.00004 -0.00002 -0.00006 -0.87131 D37 2.90635 -0.00000 -0.00001 -0.00002 -0.00003 2.90633 D38 1.60290 -0.00000 0.00002 -0.00003 -0.00001 1.60289 D39 -0.04204 -0.00000 -0.00008 0.00001 -0.00007 -0.04211 D40 -2.56136 -0.00000 0.00009 -0.00004 0.00005 -2.56131 D41 2.45364 0.00000 -0.00010 0.00002 -0.00008 2.45356 D42 -0.06567 -0.00000 0.00007 -0.00003 0.00003 -0.06564 D43 0.07365 0.00000 0.00015 0.00002 0.00017 0.07382 D44 2.66569 0.00000 0.00007 -0.00001 0.00006 2.66575 D45 -2.39268 0.00000 0.00010 0.00002 0.00012 -2.39256 D46 0.19936 -0.00000 0.00002 -0.00001 0.00001 0.19937 D47 -2.88052 -0.00000 0.00031 -0.00007 0.00024 -2.88028 D48 0.27574 -0.00000 0.00029 -0.00004 0.00024 0.27598 D49 -0.29190 0.00000 0.00013 -0.00001 0.00013 -0.29178 D50 2.86436 0.00000 0.00011 0.00002 0.00013 2.86448 D51 2.28476 0.00000 0.00035 -0.00007 0.00028 2.28505 D52 -0.84216 0.00000 0.00032 -0.00004 0.00029 -0.84188 D53 0.08220 0.00000 -0.00036 0.00008 -0.00028 0.08192 D54 3.07673 0.00000 -0.00033 0.00010 -0.00023 3.07650 D55 -2.46481 -0.00000 -0.00016 0.00002 -0.00014 -2.46495 D56 0.52972 0.00000 -0.00013 0.00005 -0.00009 0.52963 D57 1.25249 -0.00000 -0.00039 0.00008 -0.00031 1.25219 D58 -2.03616 0.00000 -0.00036 0.00010 -0.00025 -2.03641 D59 -0.19976 -0.00000 -0.00015 0.00003 -0.00012 -0.19988 D60 -2.55435 -0.00000 -0.00014 0.00001 -0.00013 -2.55447 D61 2.32394 0.00000 0.00009 -0.00003 0.00005 2.32399 D62 -0.03064 -0.00000 0.00010 -0.00005 0.00005 -0.03060 D63 3.13574 -0.00000 -0.00006 0.00004 -0.00002 3.13572 D64 -0.20759 -0.00000 -0.00003 -0.00001 -0.00004 -0.20763 D65 -0.02062 -0.00000 -0.00004 0.00001 -0.00003 -0.02065 D66 2.91923 -0.00000 -0.00000 -0.00004 -0.00004 2.91919 D67 -2.82802 0.00000 -0.00006 -0.00004 -0.00010 -2.82812 D68 0.52163 -0.00000 -0.00011 -0.00006 -0.00017 0.52145 D69 0.51111 -0.00000 -0.00009 -0.00000 -0.00009 0.51102 D70 -2.42243 -0.00000 -0.00014 -0.00002 -0.00016 -2.42259 D71 -0.27582 0.00000 0.00010 0.00003 0.00013 -0.27569 D72 2.64199 0.00000 0.00016 0.00005 0.00021 2.64220 D73 2.73398 -0.00000 0.00006 -0.00004 0.00002 2.73401 D74 -0.25433 -0.00000 0.00002 -0.00006 -0.00004 -0.25437 D75 -0.12898 -0.00000 -0.00022 -0.00004 -0.00027 -0.12925 D76 2.99971 -0.00000 -0.00017 -0.00017 -0.00034 2.99938 D77 1.18900 -0.00000 -0.00013 -0.00005 -0.00018 1.18882 D78 -1.96549 -0.00000 -0.00007 -0.00017 -0.00025 -1.96574 D79 -2.74386 0.00000 -0.00015 -0.00002 -0.00017 -2.74403 D80 0.38483 -0.00000 -0.00009 -0.00015 -0.00024 0.38459 D81 0.01028 0.00000 -0.00004 0.00018 0.00014 0.01042 D82 -3.13923 0.00000 -0.00001 0.00013 0.00011 -3.13912 D83 -3.12628 -0.00000 -0.00002 0.00002 -0.00000 -3.12628 D84 0.00740 -0.00000 0.00000 -0.00004 -0.00003 0.00736 D85 -3.01433 -0.00000 -0.00006 -0.00006 -0.00012 -3.01445 D86 0.12811 -0.00000 -0.00005 -0.00006 -0.00011 0.12799 D87 0.13552 -0.00000 -0.00009 0.00000 -0.00009 0.13543 D88 -3.00523 -0.00000 -0.00008 0.00000 -0.00008 -3.00531 D89 -3.13348 0.00000 -0.00000 -0.00000 -0.00000 -3.13349 D90 0.01736 -0.00000 -0.00001 -0.00001 -0.00002 0.01735 D91 0.00727 -0.00000 -0.00001 -0.00000 -0.00001 0.00726 D92 -3.12507 -0.00000 -0.00002 -0.00001 -0.00002 -3.12509 D93 3.13501 -0.00000 0.00000 -0.00000 0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00576 0.00000 0.00001 -0.00000 0.00001 -0.00575 D96 3.13723 0.00000 0.00001 -0.00000 0.00001 3.13723 D97 -0.00376 0.00000 0.00001 0.00001 0.00001 -0.00375 D98 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D99 3.12871 0.00000 0.00001 0.00001 0.00002 3.12873 D100 -0.00837 0.00000 0.00001 0.00000 0.00001 -0.00836 D101 -0.00134 -0.00000 0.00000 -0.00001 -0.00001 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14040 D103 3.13576 0.00000 0.00001 0.00000 0.00001 3.13577 D104 -0.00329 0.00000 0.00001 -0.00000 0.00000 -0.00328 D105 0.00283 0.00000 -0.00001 0.00001 0.00000 0.00283 D106 -3.14008 0.00000 -0.00001 0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 -0.00000 0.00001 0.00001 -3.14131 D108 -0.00104 0.00000 -0.00001 0.00001 -0.00000 -0.00104 D109 0.00077 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002533 0.000006 NO RMS Displacement 0.000430 0.000004 NO Predicted change in Energy=-1.248065D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.607234 5.318022 7.278465 2 9 0 -1.117523 7.949380 3.830228 3 9 0 3.886801 9.618501 3.858190 4 8 0 3.104060 5.630695 4.900671 5 1 0 3.259157 5.388432 3.965995 6 7 0 5.281262 7.428905 0.957456 7 7 0 4.376278 6.029213 2.470725 8 7 0 4.959817 7.077799 3.090178 9 7 0 2.045626 7.545408 8.477248 10 7 0 -0.362392 9.394376 15.463502 11 6 0 4.592006 6.286452 1.193110 12 6 0 5.490725 7.901218 2.173787 13 6 0 4.932958 7.176529 4.541203 14 6 0 3.528740 6.933654 5.059541 15 6 0 2.414585 8.012811 4.918783 16 6 0 1.056089 7.523343 4.579440 17 6 0 0.112424 8.380464 4.146610 18 6 0 0.347111 9.811591 4.260855 19 6 0 1.636261 10.187513 4.203338 20 6 0 2.661040 9.352297 4.356453 21 6 0 3.059517 7.586115 6.291790 22 6 0 2.276265 6.926588 7.357163 23 6 0 0.976146 5.535962 8.857527 24 6 0 1.309004 6.769920 9.345579 25 6 0 0.949594 7.317644 10.667230 26 6 0 0.334856 6.521021 11.642273 27 6 0 -0.006279 7.050566 12.876516 28 6 0 0.270746 8.394816 13.152764 29 6 0 0.889627 9.199647 12.190390 30 6 0 1.225118 8.659732 10.957775 31 6 0 -0.080035 8.948702 14.432814 32 1 0 4.239372 5.627401 0.413152 33 1 0 6.003338 8.815063 2.436966 34 1 0 0.824420 6.471865 4.695609 35 1 0 -0.476829 10.448674 4.576815 36 1 0 3.686322 8.378266 6.689199 37 1 0 0.399531 4.753368 9.328351 38 1 0 0.126427 5.475315 11.443716 39 1 0 -0.481166 6.430897 13.628672 40 1 0 1.102441 10.239505 12.411706 41 1 0 1.704210 9.273228 10.204142 42 1 0 5.314229 8.155472 4.821056 43 1 0 5.575890 6.399628 4.964017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122371 0.000000 3 F 5.948851 5.275415 0.000000 4 O 2.827040 4.933955 4.195479 0.000000 5 H 3.702197 5.072693 4.277738 0.977940 0.000000 6 N 7.609827 7.033361 3.892700 4.850022 4.159777 7 N 5.593547 5.976382 3.879129 2.771641 1.973422 8 N 5.646093 6.183962 2.862931 2.969146 2.552109 9 N 2.567200 5.635912 5.387331 4.192649 5.145542 10 N 9.353658 11.746970 12.360790 11.736907 12.702593 11 C 6.846770 6.505263 4.324641 4.048458 3.204968 12 C 6.914633 6.812860 2.891168 4.276371 3.808675 13 C 4.691172 6.140937 2.743024 2.421505 2.515903 14 C 3.350534 4.912298 2.963082 1.379600 1.912127 15 C 3.671757 3.696589 2.422914 2.479955 2.916929 16 C 3.528730 2.338251 3.594832 2.807043 3.128525 17 C 4.628339 1.341157 3.982692 4.132762 4.345895 18 C 5.557521 2.407992 3.567748 5.048764 5.303894 19 C 5.759270 3.568162 2.346876 4.837902 5.071617 20 C 5.091565 4.064804 1.349674 3.787183 4.027707 21 C 2.868257 4.861987 3.276797 2.400180 3.206087 22 C 1.743926 5.000318 4.699259 2.898092 3.851237 23 C 1.714412 5.956658 7.080424 4.493740 5.400092 24 C 2.543602 6.139891 6.698574 4.927197 5.886556 25 C 3.989325 7.170542 7.764287 6.382846 7.345917 26 C 4.702018 8.073269 9.099596 7.342368 8.292137 27 C 6.078101 9.158497 10.152860 8.677807 9.634477 28 C 6.764633 9.435857 10.048003 9.152326 10.117593 29 C 6.301506 8.688161 8.864764 8.413152 9.369136 30 C 4.985013 7.536213 7.642506 7.028086 7.982713 31 C 8.198379 10.699993 11.314021 10.583448 11.549027 32 H 7.359103 6.764933 5.284078 4.628906 3.693321 33 H 7.415871 7.307343 2.673036 4.961437 4.648684 34 H 2.935182 2.589030 4.469985 2.438519 2.762989 35 H 6.161641 2.685955 4.499653 6.011703 6.319553 36 H 3.746323 5.606656 3.097255 3.329716 4.066623 37 H 2.445284 6.537990 8.108836 5.261989 6.110288 38 H 4.423443 8.101458 9.425848 7.190402 8.107888 39 H 6.776801 9.935806 11.167016 9.469538 10.413648 40 H 7.129234 9.155036 9.016703 9.036772 9.975689 41 H 4.920635 7.095178 6.719675 6.584408 7.511590 42 H 5.275584 6.510887 2.259451 3.356439 3.551191 43 H 4.719827 6.963404 3.799608 2.589443 2.717686 6 7 8 9 10 6 N 0.000000 7 N 2.251248 0.000000 8 N 2.185202 1.350472 0.000000 9 N 8.187196 6.618845 6.142612 0.000000 10 N 15.688827 14.233467 13.667171 7.617413 0.000000 11 C 1.354919 1.320988 2.088153 7.818420 15.422365 12 C 1.321520 2.198765 1.341513 7.192283 14.598118 13 C 3.609467 2.431688 1.454627 4.895427 12.339214 14 C 4.488174 2.870245 2.438677 3.775525 11.377103 15 C 4.924520 3.711589 3.270511 3.607945 10.991425 16 C 5.565948 4.207465 4.201845 4.021514 11.134436 17 C 6.147605 5.149507 5.129347 4.815497 11.372137 18 C 6.398084 5.809057 5.488274 5.079222 11.232843 19 C 5.606398 5.272675 4.685666 5.041290 11.463637 20 C 4.702997 4.188186 3.472919 4.541424 11.511275 21 C 5.780656 4.331091 3.757638 2.409535 9.954877 22 C 7.087918 5.393758 5.042963 1.300278 8.874977 23 C 9.193932 7.252272 7.176991 2.307872 7.766463 24 C 9.304500 7.564420 7.249363 1.377677 6.863695 25 C 10.632754 8.976911 8.576196 2.459510 5.388724 26 C 11.809170 10.034554 9.738510 3.740787 4.831575 27 C 13.044739 11.337128 10.974299 4.879420 3.508954 28 C 13.219826 11.685780 11.179336 5.072687 2.596053 29 C 12.190193 10.801865 10.192278 4.226141 3.509805 30 C 10.861566 9.427590 8.851528 2.840416 4.833370 31 C 14.582131 13.094797 12.552121 6.477379 1.157873 32 H 2.151097 2.100905 3.128765 8.574434 16.182688 33 H 2.152157 3.226364 2.129251 7.332156 14.510299 34 H 5.895181 4.214469 4.477284 4.116385 11.220388 35 H 7.441397 6.893469 6.567344 5.477692 10.938217 36 H 6.024783 4.877461 4.033107 2.565668 9.716633 37 H 10.052943 8.029280 8.069323 3.351043 7.730431 38 H 11.846961 9.943973 9.783210 4.094941 5.635305 39 H 13.955690 12.176038 11.877820 5.844996 3.487537 40 H 12.512468 11.281298 10.571973 4.860835 3.489046 41 H 10.084544 8.801666 8.125722 2.466595 5.652113 42 H 3.931462 3.305266 2.069522 4.942032 12.125204 43 H 4.147138 2.791556 2.085841 5.110613 12.428632 11 12 13 14 15 11 C 0.000000 12 C 2.092103 0.000000 13 C 3.481122 2.537900 0.000000 14 C 4.061859 3.621208 1.516407 0.000000 15 C 4.647808 4.124330 2.680324 1.557476 0.000000 16 C 5.049737 5.059245 3.892539 2.586935 1.483323 17 C 5.759749 5.748724 4.984246 3.820722 2.455884 18 C 6.313225 5.870447 5.296427 4.363849 2.818320 19 C 5.745971 4.919666 4.477543 3.860331 2.418052 20 C 4.809862 3.857043 3.151144 2.664032 1.473491 21 C 5.480346 4.792496 2.596555 1.471161 1.575803 22 C 6.615738 6.176573 3.879449 2.616833 2.672960 23 C 8.507701 8.405251 6.080993 4.784765 4.870071 24 C 8.801966 8.378618 6.031618 4.829510 4.729018 25 C 10.202426 9.648887 7.308579 6.184305 5.972780 26 C 11.285538 10.869230 8.485130 7.328269 7.194166 27 C 12.578954 12.061885 9.689653 8.579926 8.373291 28 C 12.889989 12.166749 9.868102 8.845891 8.517066 29 C 11.963883 11.099026 8.885472 7.934019 7.523984 30 C 10.597975 9.794345 7.557802 6.563168 6.188922 31 C 14.290042 13.506085 11.230079 10.244116 9.880071 32 H 1.080293 3.136234 4.463369 4.878548 5.414863 33 H 3.151652 1.080346 2.873729 4.067092 4.436460 34 H 5.147484 5.493364 4.171389 2.767498 2.225522 35 H 7.380153 6.919233 6.322500 5.350979 3.796136 36 H 5.950038 4.885939 2.759015 2.183466 2.210259 37 H 9.279512 9.328291 7.024276 5.724363 5.841977 38 H 11.210453 10.981452 8.581466 7.379714 7.365413 39 H 13.431349 13.001527 10.604282 9.474287 9.313967 40 H 12.395991 11.381547 9.273592 8.418427 7.926145 41 H 9.922646 8.983692 6.847616 5.938808 5.479809 42 H 4.144494 2.665301 1.087205 2.176622 2.904795 43 H 3.898792 3.169766 1.093485 2.117813 3.549402 16 17 18 19 20 16 C 0.000000 17 C 1.346292 0.000000 18 C 2.416656 1.454735 0.000000 19 C 2.752427 2.364471 1.344074 0.000000 20 C 2.443494 2.735678 2.361008 1.330865 0.000000 21 C 2.636249 3.730703 4.053959 3.626922 2.650229 22 C 3.092037 4.135652 4.651022 4.581469 3.877677 23 C 4.717849 5.570453 6.309206 6.613181 6.137015 24 C 4.831945 5.572696 6.002618 6.183016 5.778240 25 C 6.092195 6.659499 6.901043 7.105601 6.847976 26 C 7.169967 7.726058 8.081666 8.394914 8.155393 27 C 8.378163 8.831420 9.054156 9.368158 9.219763 28 C 8.653214 9.007557 9.004395 9.228794 9.165445 29 C 7.795144 8.122653 7.971594 8.082471 8.033168 30 C 6.480980 6.907101 6.851745 6.937260 6.791095 31 C 10.020549 10.303685 10.217425 10.446172 10.450332 32 H 5.575468 6.208846 6.889264 6.475826 5.649390 33 H 5.543827 6.149360 6.025990 4.906634 3.891530 34 H 1.082946 2.109760 3.401559 3.835030 3.432942 35 H 3.302637 2.193123 1.088386 2.161676 3.331190 36 H 3.478520 4.386058 4.370538 3.695352 2.727938 37 H 5.536784 6.331563 7.160159 7.571340 7.140332 38 H 7.223363 7.854161 8.393180 8.769691 8.466673 39 H 9.243656 9.698590 9.993553 10.364969 10.216755 40 H 8.289998 8.529242 8.196950 8.225872 8.252483 41 H 5.926165 6.326492 6.119985 6.070436 5.925981 42 H 4.311580 5.250169 5.265816 4.247142 2.947483 43 H 4.673247 5.868673 6.282998 5.517915 4.193297 21 22 23 24 25 21 C 0.000000 22 C 1.477661 0.000000 23 C 3.889289 2.423890 0.000000 24 C 3.613323 2.216740 1.368080 0.000000 25 C 4.865011 3.587412 2.539709 1.475106 0.000000 26 C 6.098022 4.721834 3.022648 2.507133 1.401149 27 C 7.283168 5.973996 4.405843 3.778392 2.421975 28 C 7.450115 6.306092 5.207658 4.267660 2.792671 29 C 6.488867 5.518120 4.953590 3.764625 2.421889 30 C 5.127288 4.131961 3.772395 2.485478 1.400546 31 C 8.831177 7.726961 6.621641 5.705828 4.230851 32 H 6.307694 7.332188 9.053424 9.469988 10.900720 33 H 5.003606 6.454902 8.789128 8.599322 9.773426 34 H 2.963951 3.065697 4.268547 4.684643 6.032518 35 H 4.862214 5.264500 6.676105 6.282002 6.995083 36 H 1.085505 2.131151 4.486133 3.910853 4.943615 37 H 4.931600 3.482900 1.080098 2.212220 2.944601 38 H 6.292919 4.840238 2.722879 2.734349 2.162108 39 H 8.228049 6.868839 5.068381 4.654516 3.406395 40 H 6.951546 6.156434 5.896732 4.634848 3.406439 41 H 4.470985 3.733531 4.038639 2.675793 2.146673 42 H 2.751536 4.143818 6.478726 6.199427 7.343688 43 H 3.082672 4.110032 6.087938 6.127114 7.400812 26 27 28 29 30 26 C 0.000000 27 C 1.385693 0.000000 28 C 2.407655 1.400023 0.000000 29 C 2.789846 2.427337 1.398904 0.000000 30 C 2.415614 2.790577 2.408108 1.386868 0.000000 31 C 3.721947 2.455692 1.438180 2.455948 3.723281 32 H 11.922121 13.243353 13.627410 12.754806 11.378481 33 H 11.051335 12.174283 12.160081 11.019403 9.770348 34 H 6.964067 8.243312 8.690671 7.976013 6.645452 35 H 8.124407 8.980734 8.850091 7.835419 6.842045 36 H 6.262158 7.326730 7.310547 6.225694 4.935330 37 H 2.912562 4.246325 5.282317 5.310448 4.312342 38 H 1.084606 2.133528 3.386025 3.874358 3.403494 39 H 2.149370 1.084087 2.156116 3.407888 3.874635 40 H 3.874059 3.408026 2.154939 1.084239 2.150500 41 H 3.393817 3.873962 3.394230 2.148055 1.083452 42 H 8.602011 9.716947 9.742247 8.658781 7.391510 43 H 8.490128 9.705255 9.958961 9.056580 7.743540 31 32 33 34 35 31 C 0.000000 32 H 15.041251 0.000000 33 H 13.450861 4.167564 0.000000 34 H 10.087909 5.542063 6.116637 0.000000 35 H 9.977378 7.926117 7.017137 4.185973 0.000000 36 H 8.629855 6.874729 4.862186 3.974827 5.106915 37 H 6.624678 9.746234 9.766842 4.959441 7.468709 38 H 4.587129 11.773393 11.261152 6.856912 8.500150 39 H 2.673367 14.056281 13.152464 9.028058 9.903467 40 H 2.673817 13.231672 11.204609 8.591307 7.995208 41 H 4.601142 10.750935 8.889401 6.242243 6.148611 42 H 11.050483 5.193850 2.567843 4.796734 6.233361 43 H 11.320131 4.805517 3.521793 4.759594 7.292470 36 37 38 39 40 36 H 0.000000 37 H 5.559496 0.000000 38 H 6.611006 2.251791 0.000000 39 H 8.325651 4.699201 2.460963 0.000000 40 H 6.548872 6.332366 4.958540 4.300501 0.000000 41 H 4.133346 4.785220 4.295356 4.958035 2.483778 42 H 2.487907 7.486272 8.829278 10.683391 8.927504 43 H 3.234460 6.967946 8.516895 10.571903 9.498656 41 42 43 41 H 0.000000 42 H 6.577175 0.000000 43 H 7.120842 1.780981 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3268043 0.0637229 0.0618065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5540791874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000163 0.000111 -0.000080 Rot= 1.000000 -0.000003 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2627 644. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023318 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010205 0.000001202 -0.000004283 2 9 0.000008503 0.000006671 0.000002169 3 9 0.000008546 -0.000000574 -0.000002354 4 8 -0.000002501 -0.000006261 -0.000007305 5 1 0.000000881 0.000003333 0.000007757 6 7 0.000015271 0.000001223 0.000005057 7 7 -0.000001439 -0.000005619 -0.000003459 8 7 0.000006468 0.000008420 0.000005807 9 7 0.000000714 0.000004918 -0.000002188 10 7 -0.000005882 0.000000839 0.000004959 11 6 -0.000009402 0.000005537 0.000000739 12 6 -0.000013116 0.000011739 -0.000016919 13 6 0.000009527 -0.000000415 -0.000004623 14 6 -0.000009957 0.000006655 0.000006942 15 6 0.000009356 0.000000881 -0.000014498 16 6 0.000005019 0.000002723 0.000002587 17 6 -0.000017732 -0.000008710 -0.000002143 18 6 -0.000000189 0.000001888 0.000003529 19 6 0.000006087 0.000013258 -0.000000879 20 6 -0.000015660 -0.000013263 0.000010229 21 6 0.000004806 -0.000001262 0.000001164 22 6 0.000008065 0.000002672 0.000001871 23 6 0.000005906 -0.000011454 0.000000012 24 6 -0.000004624 -0.000000961 0.000000245 25 6 -0.000001425 -0.000006526 -0.000002949 26 6 -0.000001739 -0.000007432 0.000004039 27 6 -0.000001979 -0.000009898 -0.000000238 28 6 -0.000005025 0.000004298 0.000005172 29 6 0.000003707 0.000000453 -0.000006711 30 6 0.000002366 0.000011518 0.000007011 31 6 0.000013149 -0.000013458 -0.000009277 32 1 -0.000000069 0.000002270 0.000002481 33 1 -0.000000842 -0.000000647 0.000002413 34 1 0.000001175 0.000001903 0.000000076 35 1 -0.000003349 -0.000002365 -0.000000020 36 1 -0.000002134 -0.000001995 0.000000215 37 1 0.000002299 0.000001094 0.000000545 38 1 0.000000963 0.000000559 0.000000363 39 1 0.000000954 -0.000002952 -0.000001372 40 1 -0.000000055 -0.000002477 0.000000587 41 1 -0.000001235 -0.000002574 0.000002896 42 1 0.000000094 0.000000728 0.000000609 43 1 -0.000005298 0.000004063 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017732 RMS 0.000006200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011227 RMS 0.000003183 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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= -9.29D-09 DEPred=-1.25D-08 R= 7.44D-01 Trust test= 7.44D-01 RLast= 1.83D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00149 0.00298 0.00988 0.01096 0.01132 Eigenvalues --- 0.01314 0.01451 0.01532 0.01714 0.01787 Eigenvalues --- 0.01796 0.01848 0.01877 0.02031 0.02084 Eigenvalues --- 0.02091 0.02142 0.02152 0.02176 0.02182 Eigenvalues --- 0.02189 0.02206 0.02213 0.02216 0.02298 Eigenvalues --- 0.02341 0.02395 0.02430 0.02518 0.02527 Eigenvalues --- 0.02559 0.02629 0.02933 0.03296 0.04054 Eigenvalues --- 0.04727 0.04792 0.05768 0.05965 0.06966 Eigenvalues --- 0.08315 0.09028 0.09204 0.11004 0.12479 Eigenvalues --- 0.12834 0.15482 0.15807 0.15979 0.15985 Eigenvalues --- 0.16000 0.16000 0.16008 0.16049 0.16236 Eigenvalues --- 0.16324 0.17627 0.17935 0.20379 0.21117 Eigenvalues --- 0.21985 0.22335 0.22818 0.23267 0.23444 Eigenvalues --- 0.23652 0.24138 0.24302 0.24653 0.24709 Eigenvalues --- 0.25000 0.25161 0.26022 0.26055 0.27238 Eigenvalues --- 0.29412 0.30244 0.30630 0.31050 0.32946 Eigenvalues --- 0.33404 0.33827 0.34369 0.34569 0.34929 Eigenvalues --- 0.35007 0.35150 0.35224 0.35299 0.35405 Eigenvalues --- 0.35435 0.35511 0.35578 0.35683 0.35809 Eigenvalues --- 0.35940 0.35992 0.37425 0.40219 0.41930 Eigenvalues --- 0.42487 0.43228 0.44655 0.45755 0.46453 Eigenvalues --- 0.47045 0.47804 0.47994 0.48657 0.50158 Eigenvalues --- 0.51191 0.51428 0.52156 0.52658 0.54679 Eigenvalues --- 0.55500 0.56472 0.57739 0.58979 0.61409 Eigenvalues --- 0.64126 0.69021 1.30475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.06956278D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36259 -0.36259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020948 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29554 0.00000 -0.00001 0.00001 -0.00000 3.29554 R2 3.23977 -0.00000 0.00000 -0.00000 0.00000 3.23977 R3 2.53442 -0.00001 0.00000 -0.00001 -0.00001 2.53441 R4 2.55051 0.00001 0.00001 0.00001 0.00002 2.55053 R5 1.84804 -0.00001 0.00002 -0.00001 0.00001 1.84805 R6 2.60707 0.00001 -0.00001 0.00001 -0.00001 2.60706 R7 2.56043 0.00000 -0.00001 0.00000 -0.00001 2.56042 R8 2.49731 -0.00001 -0.00000 -0.00001 -0.00001 2.49730 R9 2.55202 0.00000 0.00001 0.00001 0.00001 2.55204 R10 2.49631 -0.00000 0.00000 -0.00000 0.00000 2.49631 R11 2.53509 0.00001 0.00001 0.00001 0.00001 2.53510 R12 2.74885 0.00000 -0.00000 -0.00000 -0.00001 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60343 0.00001 -0.00000 0.00000 0.00000 2.60344 R15 2.18806 0.00001 -0.00000 0.00000 0.00000 2.18806 R16 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R17 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.86559 0.00001 0.00000 0.00001 0.00001 2.86561 R19 2.05452 -0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06639 -0.00000 0.00000 -0.00001 -0.00001 2.06638 R21 2.94320 -0.00001 0.00004 -0.00002 0.00003 2.94323 R22 2.78009 -0.00000 -0.00001 -0.00001 -0.00001 2.78008 R23 2.80307 -0.00000 -0.00001 -0.00001 -0.00002 2.80306 R24 2.78449 -0.00001 -0.00001 -0.00002 -0.00003 2.78446 R25 2.97784 0.00000 -0.00000 0.00002 0.00001 2.97785 R26 2.54412 0.00000 0.00001 0.00000 0.00001 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74905 0.00000 -0.00002 0.00001 -0.00001 2.74904 R29 2.53993 0.00001 0.00001 0.00001 0.00002 2.53995 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51497 0.00000 0.00000 0.00000 0.00001 2.51498 R32 2.79237 -0.00000 0.00000 -0.00000 -0.00000 2.79237 R33 2.05131 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78755 0.00000 -0.00000 0.00000 0.00000 2.78755 R37 2.64779 0.00000 0.00000 0.00001 0.00001 2.64779 R38 2.64665 0.00001 0.00000 0.00001 0.00002 2.64666 R39 2.61858 -0.00000 -0.00001 -0.00000 -0.00001 2.61857 R40 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R41 2.64566 0.00001 0.00000 0.00001 0.00001 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 0.00000 2.04863 R43 2.64354 0.00000 -0.00000 0.00001 0.00000 2.64355 R44 2.71777 -0.00001 -0.00000 -0.00001 -0.00001 2.71775 R45 2.62080 -0.00001 -0.00000 -0.00001 -0.00001 2.62079 R46 2.04891 -0.00000 0.00000 -0.00000 0.00000 2.04892 R47 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 A1 1.55319 0.00000 0.00001 -0.00000 0.00001 1.55320 A2 1.87047 -0.00000 0.00001 0.00001 0.00002 1.87049 A3 1.79457 -0.00000 0.00002 0.00000 0.00002 1.79459 A4 1.79452 -0.00000 0.00001 0.00001 0.00001 1.79454 A5 1.91162 -0.00000 -0.00001 -0.00001 -0.00001 1.91160 A6 2.09703 -0.00001 -0.00001 -0.00002 -0.00003 2.09700 A7 2.27452 0.00001 0.00001 0.00003 0.00004 2.27456 A8 1.94969 -0.00000 0.00000 -0.00001 -0.00000 1.94968 A9 1.99927 0.00000 -0.00001 -0.00000 -0.00002 1.99926 A10 2.15902 0.00000 0.00001 0.00001 0.00002 2.15904 A11 2.12489 -0.00000 0.00000 -0.00001 -0.00000 2.12489 A12 1.92477 0.00000 -0.00001 0.00000 -0.00001 1.92477 A13 2.21648 0.00000 -0.00000 0.00001 0.00001 2.21649 A14 2.14192 -0.00000 0.00001 -0.00001 -0.00000 2.14191 A15 1.92538 -0.00000 0.00000 -0.00002 -0.00002 1.92536 A16 1.88747 0.00000 0.00001 0.00002 0.00002 1.88749 A17 1.90353 0.00000 -0.00001 0.00001 0.00000 1.90354 A18 1.96164 0.00000 0.00001 0.00000 0.00001 1.96166 A19 1.87392 -0.00000 -0.00001 -0.00001 -0.00002 1.87390 A20 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A21 1.97900 0.00000 0.00000 0.00000 0.00001 1.97901 A22 2.00841 0.00000 -0.00002 0.00001 -0.00001 2.00840 A23 2.00109 -0.00000 0.00000 0.00000 0.00001 2.00110 A24 2.11831 -0.00001 0.00001 -0.00003 -0.00002 2.11829 A25 2.10671 -0.00000 0.00000 0.00000 0.00001 2.10672 A26 2.03442 0.00000 -0.00003 0.00002 -0.00001 2.03441 A27 2.14684 -0.00000 -0.00001 -0.00001 -0.00001 2.14683 A28 1.94534 0.00000 0.00001 0.00000 0.00001 1.94535 A29 2.07694 -0.00000 0.00002 -0.00001 0.00001 2.07695 A30 2.10623 -0.00000 0.00001 -0.00000 0.00000 2.10624 A31 2.10066 0.00000 -0.00001 -0.00000 -0.00001 2.10065 A32 2.08492 -0.00000 0.00001 -0.00000 0.00001 2.08493 A33 2.09751 0.00000 -0.00001 0.00000 -0.00000 2.09751 A34 2.11066 0.00000 -0.00000 0.00001 0.00001 2.11067 A35 2.07452 -0.00000 -0.00001 -0.00001 -0.00001 2.07450 A36 2.08059 -0.00000 0.00001 -0.00001 0.00000 2.08059 A37 2.01144 0.00000 0.00001 0.00001 0.00003 2.01147 A38 2.06749 -0.00000 -0.00000 -0.00002 -0.00002 2.06746 A39 2.18316 0.00000 -0.00001 0.00001 0.00001 2.18317 A40 2.16289 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-0.00001 2.11680 A59 2.08719 0.00000 -0.00000 0.00000 0.00000 2.08720 A60 2.07918 0.00000 0.00000 0.00000 0.00000 2.07919 A61 2.10664 -0.00000 -0.00000 -0.00000 -0.00000 2.10664 A62 2.10027 0.00000 -0.00000 0.00000 -0.00000 2.10027 A63 2.07624 -0.00000 0.00000 -0.00000 0.00000 2.07624 A64 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A65 2.10294 0.00000 0.00000 0.00000 0.00000 2.10295 A66 2.09279 0.00000 -0.00000 0.00000 -0.00000 2.09279 A67 2.09926 0.00000 -0.00000 0.00001 0.00000 2.09926 A68 2.09110 -0.00000 0.00000 -0.00001 -0.00000 2.09110 A69 2.09282 -0.00000 0.00000 -0.00000 0.00000 2.09282 A70 2.08803 -0.00000 0.00000 -0.00000 0.00000 2.08803 A71 2.09231 0.00000 -0.00000 0.00000 -0.00000 2.09230 A72 2.10285 0.00000 -0.00000 0.00000 0.00000 2.10285 A73 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A74 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A75 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09989 A76 3.14138 0.00000 -0.00002 0.00000 -0.00002 3.14137 A77 3.14176 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-0.00003 -3.13747 D19 -0.00224 0.00000 0.00007 0.00004 0.00010 -0.00214 D20 -0.83861 -0.00000 -0.00012 -0.00004 -0.00017 -0.83878 D21 -2.99037 0.00000 -0.00014 -0.00005 -0.00019 -2.99055 D22 1.21551 -0.00000 -0.00014 -0.00007 -0.00020 1.21531 D23 2.29481 -0.00000 -0.00019 -0.00006 -0.00025 2.29456 D24 0.14306 -0.00000 -0.00021 -0.00006 -0.00027 0.14279 D25 -1.93426 -0.00000 -0.00020 -0.00008 -0.00029 -1.93454 D26 -0.00546 0.00000 -0.00005 0.00012 0.00007 -0.00539 D27 -3.13550 0.00000 -0.00002 0.00005 0.00003 -3.13547 D28 -0.00326 0.00000 -0.00000 0.00003 0.00002 -0.00324 D29 -3.13754 -0.00000 0.00001 -0.00003 -0.00002 -3.13756 D30 1.20097 0.00000 -0.00004 -0.00002 -0.00006 1.20091 D31 -1.30458 0.00000 -0.00002 -0.00000 -0.00003 -1.30460 D32 -2.60801 0.00000 -0.00002 -0.00000 -0.00002 -2.60803 D33 -2.97425 0.00000 -0.00002 -0.00001 -0.00004 -2.97428 D34 0.80339 0.00000 -0.00001 0.00001 -0.00000 0.80339 D35 -0.50005 -0.00000 -0.00000 0.00000 0.00000 -0.50005 D36 -0.87131 -0.00000 -0.00002 -0.00002 -0.00004 -0.87135 D37 2.90633 -0.00000 -0.00001 0.00000 -0.00001 2.90632 D38 1.60289 -0.00000 -0.00000 0.00000 -0.00000 1.60289 D39 -0.04211 0.00000 -0.00002 0.00003 0.00000 -0.04211 D40 -2.56131 -0.00000 0.00002 0.00000 0.00002 -2.56129 D41 2.45356 0.00000 -0.00003 0.00000 -0.00003 2.45353 D42 -0.06564 -0.00000 0.00001 -0.00002 -0.00001 -0.06565 D43 0.07382 -0.00000 0.00006 -0.00002 0.00005 0.07387 D44 2.66575 -0.00000 0.00002 -0.00001 0.00001 2.66576 D45 -2.39256 -0.00000 0.00004 -0.00003 0.00001 -2.39255 D46 0.19937 -0.00000 0.00001 -0.00003 -0.00003 0.19935 D47 -2.88028 0.00000 0.00009 -0.00001 0.00007 -2.88021 D48 0.27598 0.00000 0.00009 -0.00000 0.00008 0.27607 D49 -0.29178 0.00000 0.00005 0.00001 0.00005 -0.29172 D50 2.86448 0.00000 0.00005 0.00002 0.00006 2.86455 D51 2.28505 0.00000 0.00010 -0.00001 0.00009 2.28514 D52 -0.84188 0.00000 0.00010 -0.00000 0.00010 -0.84178 D53 0.08192 0.00000 -0.00010 0.00003 -0.00007 0.08184 D54 3.07650 0.00000 -0.00008 0.00003 -0.00005 3.07645 D55 -2.46495 -0.00000 -0.00005 -0.00000 -0.00005 -2.46500 D56 0.52963 0.00000 -0.00003 0.00000 -0.00003 0.52961 D57 1.25219 0.00000 -0.00011 0.00002 -0.00009 1.25210 D58 -2.03641 0.00000 -0.00009 0.00002 -0.00007 -2.03648 D59 -0.19988 0.00000 -0.00004 0.00003 -0.00001 -0.19989 D60 -2.55447 0.00000 -0.00005 0.00003 -0.00002 -2.55449 D61 2.32399 0.00000 0.00002 0.00001 0.00003 2.32403 D62 -0.03060 0.00000 0.00002 0.00001 0.00003 -0.03057 D63 3.13572 -0.00000 -0.00001 0.00000 -0.00000 3.13571 D64 -0.20763 0.00000 -0.00001 -0.00000 -0.00001 -0.20764 D65 -0.02065 -0.00000 -0.00001 -0.00000 -0.00001 -0.02066 D66 2.91919 0.00000 -0.00001 -0.00001 -0.00003 2.91916 D67 -2.82812 0.00000 -0.00004 -0.00000 -0.00004 -2.82816 D68 0.52145 -0.00000 -0.00006 -0.00003 -0.00010 0.52136 D69 0.51102 -0.00000 -0.00003 0.00000 -0.00003 0.51099 D70 -2.42259 -0.00000 -0.00006 -0.00003 -0.00009 -2.42268 D71 -0.27569 -0.00000 0.00005 0.00000 0.00005 -0.27564 D72 2.64220 -0.00000 0.00008 0.00003 0.00010 2.64230 D73 2.73401 0.00000 0.00001 -0.00000 0.00001 2.73401 D74 -0.25437 -0.00000 -0.00001 -0.00000 -0.00002 -0.25439 D75 -0.12925 -0.00000 -0.00010 -0.00011 -0.00020 -0.12945 D76 2.99938 0.00000 -0.00012 -0.00003 -0.00015 2.99922 D77 1.18882 -0.00000 -0.00006 -0.00012 -0.00018 1.18864 D78 -1.96574 -0.00000 -0.00009 -0.00004 -0.00013 -1.96587 D79 -2.74403 -0.00000 -0.00006 -0.00011 -0.00017 -2.74420 D80 0.38459 -0.00000 -0.00009 -0.00004 -0.00012 0.38447 D81 0.01042 -0.00000 0.00005 -0.00016 -0.00011 0.01031 D82 -3.13912 -0.00000 0.00004 -0.00010 -0.00006 -3.13918 D83 -3.12628 -0.00000 -0.00000 -0.00003 -0.00003 -3.12631 D84 0.00736 0.00000 -0.00001 0.00003 0.00001 0.00738 D85 -3.01445 0.00000 -0.00004 0.00002 -0.00003 -3.01448 D86 0.12799 0.00000 -0.00004 0.00001 -0.00003 0.12796 D87 0.13543 -0.00000 -0.00003 -0.00005 -0.00008 0.13535 D88 -3.00531 -0.00000 -0.00003 -0.00005 -0.00008 -3.00539 D89 -3.13349 0.00000 -0.00000 -0.00000 -0.00000 -3.13349 D90 0.01735 -0.00000 -0.00001 -0.00000 -0.00001 0.01734 D91 0.00726 0.00000 -0.00000 0.00001 0.00000 0.00726 D92 -3.12509 0.00000 -0.00001 0.00000 -0.00001 -3.12510 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D94 -0.00519 0.00000 -0.00000 0.00000 0.00000 -0.00519 D95 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D96 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D97 -0.00375 -0.00000 0.00000 -0.00001 -0.00000 -0.00375 D98 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D99 3.12873 -0.00000 0.00001 -0.00000 0.00001 3.12874 D100 -0.00836 0.00000 0.00000 0.00000 0.00001 -0.00835 D101 -0.00135 0.00000 -0.00000 0.00001 0.00000 -0.00134 D102 -3.14040 0.00000 -0.00000 0.00002 0.00001 -3.14038 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D104 -0.00328 0.00000 0.00000 0.00001 0.00001 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D108 -0.00104 -0.00000 -0.00000 -0.00001 -0.00001 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001190 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-7.367650D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606923 5.318221 7.278344 2 9 0 -1.117466 7.949361 3.829836 3 9 0 3.886848 9.618521 3.858239 4 8 0 3.104034 5.630779 4.900716 5 1 0 3.259318 5.388434 3.966088 6 7 0 5.281205 7.428752 0.957524 7 7 0 4.376516 6.029036 2.470924 8 7 0 4.959846 7.077805 3.090283 9 7 0 2.045545 7.545492 8.477259 10 7 0 -0.362274 9.394167 15.463662 11 6 0 4.592135 6.286212 1.193277 12 6 0 5.490519 7.901278 2.173793 13 6 0 4.932939 7.176631 4.541296 14 6 0 3.528697 6.933739 5.059585 15 6 0 2.414528 8.012887 4.918721 16 6 0 1.056075 7.523380 4.579301 17 6 0 0.112448 8.380463 4.146299 18 6 0 0.347108 9.811597 4.260444 19 6 0 1.636262 10.187561 4.203069 20 6 0 2.661013 9.352334 4.356356 21 6 0 3.059396 7.586232 6.291779 22 6 0 2.276122 6.926711 7.357139 23 6 0 0.976018 5.536052 8.857495 24 6 0 1.308919 6.769989 9.345578 25 6 0 0.949593 7.317651 10.667278 26 6 0 0.334824 6.521001 11.642284 27 6 0 -0.006229 7.050481 12.876570 28 6 0 0.270913 8.394695 13.152908 29 6 0 0.889825 9.199552 12.190571 30 6 0 1.225234 8.659705 10.957911 31 6 0 -0.079769 8.948506 14.433008 32 1 0 4.239646 5.626994 0.413395 33 1 0 6.002956 8.815247 2.436877 34 1 0 0.824391 6.471917 4.695557 35 1 0 -0.476910 10.448690 4.576186 36 1 0 3.686167 8.378401 6.689202 37 1 0 0.399416 4.753451 9.328319 38 1 0 0.126303 5.475329 11.443653 39 1 0 -0.481141 6.430797 13.628698 40 1 0 1.102725 10.239378 12.411958 41 1 0 1.704348 9.273216 10.204308 42 1 0 5.314182 8.155593 4.821118 43 1 0 5.575853 6.399762 4.964186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122246 0.000000 3 F 5.948761 5.275421 0.000000 4 O 2.827039 4.933931 4.195431 0.000000 5 H 3.702213 5.072786 4.277740 0.977944 0.000000 6 N 7.609695 7.033079 3.892745 4.849902 4.159613 7 N 5.593495 5.976465 3.879280 2.771590 1.973326 8 N 5.646068 6.183872 2.862921 2.969106 2.552019 9 N 2.567201 5.636160 5.387318 4.192635 5.145563 10 N 9.353636 11.747497 12.360875 11.736874 12.702600 11 C 6.846644 6.505156 4.324781 4.048351 3.204822 12 C 6.914545 6.812507 2.891027 4.276282 3.808538 13 C 4.691215 6.140903 2.742936 2.421515 2.515854 14 C 3.350523 4.912292 2.963031 1.379596 1.912138 15 C 3.671685 3.696579 2.422892 2.479957 2.917008 16 C 3.528597 2.338256 3.594832 2.807024 3.128627 17 C 4.628228 1.341151 3.982696 4.132736 4.345977 18 C 5.557452 2.407971 3.567746 5.048745 5.303959 19 C 5.759223 3.568174 2.346882 4.837906 5.071696 20 C 5.091482 4.064783 1.349685 3.787159 4.027752 21 C 2.868250 4.862017 3.276735 2.400176 3.206108 22 C 1.743925 5.000412 4.699211 2.898084 3.851260 23 C 1.714412 5.956852 7.080398 4.493720 5.400103 24 C 2.543598 6.140169 6.698563 4.927173 5.886567 25 C 3.989320 7.170942 7.764309 6.382820 7.345929 26 C 4.702008 8.073642 9.099607 7.342326 8.292126 27 C 6.078085 9.158943 10.152890 8.677761 9.634465 28 C 6.764622 9.436397 10.048065 9.152293 10.117601 29 C 6.301502 8.688733 8.864843 8.413135 9.369165 30 C 4.985019 7.536729 7.642569 7.028078 7.982750 31 C 8.198360 10.700578 11.314094 10.583407 11.549028 32 H 7.358947 6.764918 5.284288 4.628788 3.693180 33 H 7.415801 7.306881 2.672720 4.961360 4.648557 34 H 2.934989 2.589039 4.469995 2.438519 2.763138 35 H 6.161634 2.685889 4.499668 6.011718 6.319637 36 H 3.746337 5.606687 3.097180 3.329713 4.066627 37 H 2.445289 6.538202 8.108814 5.261970 6.110301 38 H 4.423428 8.101728 9.425829 7.190345 8.107855 39 H 6.776786 9.936229 11.167040 9.469486 10.413625 40 H 7.129235 9.155668 9.016814 9.036768 9.975735 41 H 4.920644 7.095712 6.719757 6.584418 7.511648 42 H 5.275642 6.510858 2.259331 3.356453 3.551156 43 H 4.719900 6.963370 3.799508 2.589450 2.717594 6 7 8 9 10 6 N 0.000000 7 N 2.251232 0.000000 8 N 2.185200 1.350479 0.000000 9 N 8.187157 6.618846 6.142588 0.000000 10 N 15.688842 14.233463 13.667150 7.617415 0.000000 11 C 1.354915 1.320989 2.088172 7.818395 15.422368 12 C 1.321516 2.198767 1.341520 7.192226 14.598100 13 C 3.609470 2.431670 1.454623 4.895396 12.339158 14 C 4.488121 2.870270 2.438666 3.775510 11.377090 15 C 4.924442 3.711707 3.270506 3.608019 10.991558 16 C 5.565783 4.207569 4.201801 4.021644 11.134670 17 C 6.147365 5.149599 5.129265 4.815731 11.372585 18 C 6.397854 5.809154 5.488191 5.079513 11.233413 19 C 5.606264 5.272821 4.685625 5.041502 11.464056 20 C 4.702939 4.188330 3.472903 4.541511 11.511484 21 C 5.780616 4.331119 3.757630 2.409539 9.954893 22 C 7.087852 5.393753 5.042942 1.300279 8.874975 23 C 9.193829 7.252220 7.176950 2.307881 7.766436 24 C 9.304433 7.564392 7.249326 1.377679 6.863684 25 C 10.632711 8.976890 8.576159 2.459513 5.388712 26 C 11.809097 10.034497 9.738458 3.740792 4.831559 27 C 13.044682 11.337075 10.974246 4.879421 3.508942 28 C 13.219813 11.685764 11.179298 5.072687 2.596046 29 C 12.190213 10.801885 10.192258 4.226143 3.509808 30 C 10.861578 9.427615 8.851514 2.840425 4.833365 31 C 14.582125 13.094779 12.552078 6.477372 1.157874 32 H 2.151105 2.100904 3.128781 8.574416 16.182701 33 H 2.152156 3.226365 2.129254 7.332094 14.510288 34 H 5.895050 4.214585 4.477275 4.116437 11.220508 35 H 7.441144 6.893563 6.567274 5.478113 10.939027 36 H 6.024792 4.877496 4.033116 2.565643 9.716625 37 H 10.052826 8.029216 8.069277 3.351050 7.730385 38 H 11.846847 9.943881 9.783141 4.094943 5.635289 39 H 13.955615 12.175966 11.877758 5.844998 3.487519 40 H 12.512529 11.281349 10.571970 4.860842 3.489054 41 H 10.084591 8.801728 8.125727 2.466606 5.652111 42 H 3.931507 3.305279 2.069534 4.942022 12.125179 43 H 4.147166 2.791451 2.085838 5.110524 12.428467 11 12 13 14 15 11 C 0.000000 12 C 2.092115 0.000000 13 C 3.481124 2.537928 0.000000 14 C 4.061838 3.621142 1.516415 0.000000 15 C 4.647829 4.124173 2.680329 1.557490 0.000000 16 C 5.049699 5.059008 3.892525 2.586930 1.483313 17 C 5.759673 5.748395 4.984212 3.820715 2.455876 18 C 6.313169 5.870102 5.296391 4.363851 2.818317 19 C 5.746004 4.919385 4.477518 3.860348 2.418070 20 C 4.809928 3.856844 3.151116 2.664021 1.473474 21 C 5.480334 4.792434 2.596561 1.471153 1.575810 22 C 6.615690 6.176504 3.879447 2.616821 2.672979 23 C 8.507601 8.405169 6.080978 4.784749 4.870109 24 C 8.801906 8.378549 6.031583 4.829489 4.729083 25 C 10.202386 9.648830 7.308528 6.184286 5.972880 26 C 11.285458 10.869161 8.485077 7.328240 7.194246 27 C 12.578887 12.061821 9.689587 8.579895 8.373390 28 C 12.889974 12.166705 9.868030 8.845870 8.517200 29 C 11.963909 11.098997 8.885403 7.934010 7.524141 30 C 10.597998 9.794314 7.557746 6.563166 6.189071 31 C 14.290031 13.506041 11.229993 10.244090 9.880210 32 H 1.080293 3.136248 4.463361 4.878536 5.414933 33 H 3.151662 1.080344 2.873774 4.067017 4.436231 34 H 5.147460 5.493187 4.171400 2.767502 2.225517 35 H 7.380076 6.918887 6.322503 5.351023 3.796167 36 H 5.950061 4.885924 2.759020 2.183459 2.210264 37 H 9.279394 9.328204 7.024260 5.724347 5.842016 38 H 11.210325 10.981363 8.581416 7.379673 7.365454 39 H 13.431259 13.001456 10.604216 9.474252 9.314054 40 H 12.396060 11.381541 9.273526 8.418431 7.926329 41 H 9.922711 8.983678 6.847567 5.938819 5.479983 42 H 4.144534 2.665352 1.087204 2.176636 2.904803 43 H 3.898762 3.169878 1.093481 2.117800 3.549396 16 17 18 19 20 16 C 0.000000 17 C 1.346297 0.000000 18 C 2.416659 1.454729 0.000000 19 C 2.752458 2.364495 1.344083 0.000000 20 C 2.443481 2.735661 2.360991 1.330870 0.000000 21 C 2.636252 3.730737 4.054020 3.626973 2.650224 22 C 3.092073 4.135744 4.651148 4.581563 3.877691 23 C 4.717926 5.570619 6.309412 6.613330 6.137057 24 C 4.832073 5.572942 6.002920 6.183231 5.778322 25 C 6.092383 6.659847 6.901469 7.105906 6.848112 26 C 7.170125 7.726373 8.082062 8.395195 8.155510 27 C 8.378353 8.831794 9.054625 9.368493 9.219911 28 C 8.653462 9.008015 9.004961 9.229201 9.165641 29 C 7.795423 8.123148 7.972205 8.082915 8.033391 30 C 6.481243 6.907556 6.852301 6.937663 6.791298 31 C 10.020812 10.304174 10.218034 10.446610 10.450545 32 H 5.575498 6.208859 6.889306 6.475956 5.649529 33 H 5.543512 6.148923 6.025506 4.906190 3.891201 34 H 1.082944 2.109763 3.401556 3.835060 3.432934 35 H 3.302649 2.193104 1.088387 2.161689 3.331198 36 H 3.478523 4.386095 4.370610 3.695406 2.727941 37 H 5.536866 6.331738 7.160372 7.571494 7.140375 38 H 7.223456 7.854386 8.393478 8.769901 8.466741 39 H 9.243828 9.698940 9.993997 10.365286 10.216890 40 H 8.290316 8.529792 8.197630 8.226373 8.252748 41 H 5.926457 6.326977 6.120578 6.070876 5.926214 42 H 4.311570 5.250142 5.265788 4.247114 2.947456 43 H 4.673226 5.868638 6.282964 5.517889 4.193260 21 22 23 24 25 21 C 0.000000 22 C 1.477660 0.000000 23 C 3.889292 2.423895 0.000000 24 C 3.613324 2.216739 1.368082 0.000000 25 C 4.865018 3.587413 2.539707 1.475107 0.000000 26 C 6.098025 4.721832 3.022632 2.507132 1.401152 27 C 7.283170 5.973991 4.405823 3.778386 2.421972 28 C 7.450123 6.306090 5.207647 4.267656 2.792666 29 C 6.488882 5.518124 4.953590 3.764625 2.421888 30 C 5.127307 4.131972 3.772408 2.485487 1.400555 31 C 8.831181 7.726953 6.621622 5.705816 4.230838 32 H 6.307694 7.332140 9.053306 9.469926 10.900683 33 H 5.003529 6.454831 8.789059 8.599257 9.773371 34 H 2.963928 3.065677 4.268554 4.684689 6.032611 35 H 4.862344 5.264715 6.676422 6.282446 6.995693 36 H 1.085504 2.131143 4.486128 3.910834 4.943593 37 H 4.931604 3.482906 1.080097 2.212220 2.944593 38 H 6.292913 4.840230 2.722851 2.734346 2.162109 39 H 8.228050 6.868834 5.068359 4.654512 3.406393 40 H 6.951571 6.156445 5.896740 4.634853 3.406442 41 H 4.471012 3.733548 4.038659 2.675804 2.146679 42 H 2.751559 4.143834 6.478734 6.199416 7.343662 43 H 3.082656 4.110003 6.087883 6.127021 7.400680 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789853 2.427347 1.398906 0.000000 30 C 2.415626 2.790584 2.408105 1.386862 0.000000 31 C 3.721936 2.455688 1.438173 2.455944 3.723270 32 H 11.922031 13.243282 13.627406 12.754856 11.378525 33 H 11.051280 12.174231 12.160037 11.019363 9.770304 34 H 6.964129 8.243400 8.690811 7.976184 6.645612 35 H 8.124985 8.981411 8.850893 7.836273 6.842820 36 H 6.262144 7.326710 7.310521 6.225663 4.935301 37 H 2.912531 4.246290 5.282296 5.310442 4.312350 38 H 1.084604 2.133524 3.386025 3.874363 3.403505 39 H 2.149367 1.084087 2.156121 3.407897 3.874642 40 H 3.874067 3.408035 2.154941 1.084240 2.150495 41 H 3.393826 3.873966 3.394227 2.148049 1.083449 42 H 8.601987 9.716911 9.742199 8.658731 7.391471 43 H 8.489998 9.705096 9.958780 9.056396 7.743381 31 32 33 34 35 31 C 0.000000 32 H 15.041254 0.000000 33 H 13.450817 4.167576 0.000000 34 H 10.088060 5.542091 6.116401 0.000000 35 H 9.978237 7.926126 7.016655 4.185971 0.000000 36 H 8.629822 6.874760 4.862162 3.974803 5.107068 37 H 6.624647 9.746093 9.766772 4.959457 7.469034 38 H 4.587120 11.773240 11.261089 6.856917 8.500606 39 H 2.673363 14.056179 13.152413 9.028129 9.904113 40 H 2.673815 13.231775 11.204583 8.591512 7.996149 41 H 4.601132 10.751030 8.889362 6.242430 6.149422 42 H 11.050423 5.193887 2.567910 4.796743 6.233380 43 H 11.319927 4.805447 3.521971 4.759596 7.292482 36 37 38 39 40 36 H 0.000000 37 H 5.559490 0.000000 38 H 6.610995 2.251740 0.000000 39 H 8.325636 4.699162 2.460961 0.000000 40 H 6.548843 6.332366 4.958546 4.300508 0.000000 41 H 4.133312 4.785235 4.295364 4.958039 2.483775 42 H 2.487934 7.486278 8.829262 10.683358 8.927451 43 H 3.234440 6.967890 8.516787 10.571750 9.498465 41 42 43 41 H 0.000000 42 H 6.577136 0.000000 43 H 7.120685 1.780978 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3268007 0.0637219 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5522732712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000273 0.000184 -0.000135 Rot= 1.000000 -0.000004 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3072 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000005240 0.000001699 2 9 0.000004611 0.000003386 0.000001103 3 9 0.000002234 0.000002249 -0.000000745 4 8 -0.000000503 -0.000006524 -0.000005967 5 1 -0.000000025 0.000005255 0.000009338 6 7 0.000000469 0.000015626 -0.000005299 7 7 -0.000005579 -0.000002927 -0.000002265 8 7 -0.000000570 0.000006730 -0.000004471 9 7 0.000001917 0.000001514 -0.000000558 10 7 0.000003482 -0.000001709 0.000007049 11 6 0.000006166 -0.000000430 0.000012262 12 6 0.000000959 -0.000002809 -0.000009337 13 6 0.000004613 -0.000001497 -0.000002030 14 6 -0.000009095 0.000008153 0.000003006 15 6 0.000008840 -0.000004819 -0.000011900 16 6 -0.000000211 0.000006027 0.000001561 17 6 -0.000010660 -0.000007409 0.000000099 18 6 0.000000875 0.000003057 0.000002801 19 6 0.000003697 0.000010399 -0.000002532 20 6 -0.000009483 -0.000006706 0.000008219 21 6 0.000002797 -0.000001451 0.000002250 22 6 0.000000401 0.000005742 -0.000001271 23 6 -0.000001256 -0.000002749 -0.000005690 24 6 0.000000689 -0.000003079 0.000003570 25 6 0.000000576 -0.000003007 -0.000001300 26 6 -0.000000267 -0.000005515 -0.000001812 27 6 -0.000001196 -0.000003663 0.000004803 28 6 0.000003762 -0.000002352 0.000003159 29 6 0.000002137 0.000001516 -0.000000727 30 6 0.000000241 0.000001528 0.000002034 31 6 -0.000006000 -0.000007054 -0.000010122 32 1 -0.000000585 0.000003475 0.000001421 33 1 -0.000001048 0.000000777 0.000001923 34 1 0.000001214 0.000000989 -0.000001013 35 1 -0.000001703 -0.000001892 0.000001094 36 1 -0.000001460 -0.000000861 0.000000137 37 1 0.000001055 0.000000725 -0.000000370 38 1 0.000000751 -0.000000045 0.000000312 39 1 0.000001359 -0.000002724 -0.000001325 40 1 0.000000057 -0.000003384 0.000000708 41 1 -0.000000528 -0.000001811 0.000001503 42 1 -0.000000414 -0.000000062 0.000000244 43 1 -0.000002076 0.000002573 -0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015626 RMS 0.000004401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010810 RMS 0.000002231 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. 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= -5.74D-09 DEPred=-7.37D-09 R= 7.79D-01 Trust test= 7.79D-01 RLast= 9.51D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00286 0.00982 0.01097 0.01153 Eigenvalues --- 0.01296 0.01452 0.01522 0.01707 0.01785 Eigenvalues --- 0.01792 0.01851 0.01875 0.02026 0.02087 Eigenvalues --- 0.02091 0.02144 0.02152 0.02181 0.02182 Eigenvalues --- 0.02203 0.02206 0.02214 0.02218 0.02336 Eigenvalues --- 0.02391 0.02398 0.02443 0.02524 0.02535 Eigenvalues --- 0.02559 0.02623 0.02933 0.03454 0.04127 Eigenvalues --- 0.04737 0.05687 0.05902 0.06387 0.06968 Eigenvalues --- 0.08395 0.09013 0.09206 0.10726 0.12456 Eigenvalues --- 0.12850 0.15140 0.15808 0.15983 0.15989 Eigenvalues --- 0.16000 0.16000 0.16007 0.16059 0.16089 Eigenvalues --- 0.16366 0.17375 0.17751 0.20376 0.21088 Eigenvalues --- 0.21997 0.22341 0.22762 0.23095 0.23445 Eigenvalues --- 0.23714 0.24073 0.24282 0.24656 0.24712 Eigenvalues --- 0.25000 0.25150 0.25943 0.26125 0.27380 Eigenvalues --- 0.29374 0.30098 0.30655 0.31161 0.33062 Eigenvalues --- 0.33396 0.34230 0.34415 0.34686 0.34930 Eigenvalues --- 0.35044 0.35192 0.35248 0.35291 0.35398 Eigenvalues --- 0.35438 0.35548 0.35617 0.35724 0.35799 Eigenvalues --- 0.35938 0.35997 0.38570 0.39989 0.41919 Eigenvalues --- 0.42498 0.43935 0.45223 0.45804 0.46444 Eigenvalues --- 0.46867 0.47631 0.47994 0.48757 0.50321 Eigenvalues --- 0.50541 0.51569 0.51648 0.52272 0.54757 Eigenvalues --- 0.55036 0.55786 0.57650 0.58516 0.61225 Eigenvalues --- 0.64273 0.70248 1.30198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.20872766D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81662 0.18338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012734 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 3.29554 0.00000 0.00000 0.00001 0.00001 3.29555 R2 3.23977 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53441 -0.00001 0.00000 -0.00002 -0.00001 2.53440 R4 2.55053 0.00000 -0.00000 0.00001 0.00001 2.55054 R5 1.84805 -0.00001 -0.00000 -0.00001 -0.00001 1.84804 R6 2.60706 0.00000 0.00000 0.00001 0.00001 2.60707 R7 2.56042 0.00001 0.00000 0.00001 0.00001 2.56043 R8 2.49730 -0.00001 0.00000 -0.00001 -0.00001 2.49729 R9 2.55204 -0.00000 -0.00000 0.00001 0.00001 2.55204 R10 2.49631 -0.00000 -0.00000 -0.00001 -0.00001 2.49630 R11 2.53510 0.00000 -0.00000 0.00001 0.00001 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 2.45717 0.00000 -0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 -0.00000 0.00001 0.00001 2.60344 R15 2.18806 0.00001 -0.00000 0.00000 0.00000 2.18807 R16 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86561 0.00001 -0.00000 0.00002 0.00001 2.86562 R19 2.05452 -0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06638 -0.00000 0.00000 -0.00001 -0.00001 2.06637 R21 2.94323 -0.00000 -0.00000 -0.00005 -0.00006 2.94317 R22 2.78008 -0.00000 0.00000 -0.00000 0.00000 2.78008 R23 2.80306 -0.00000 0.00000 0.00001 0.00001 2.80307 R24 2.78446 -0.00000 0.00001 -0.00001 -0.00000 2.78446 R25 2.97785 0.00000 -0.00000 0.00002 0.00002 2.97787 R26 2.54413 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74904 0.00000 0.00000 0.00002 0.00002 2.74906 R29 2.53995 0.00000 -0.00000 -0.00001 -0.00001 2.53994 R30 2.05675 -0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51498 0.00000 -0.00000 -0.00000 -0.00000 2.51498 R32 2.79237 -0.00000 0.00000 -0.00000 -0.00000 2.79237 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 -0.00000 0.00000 0.00000 2.58530 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78755 0.00000 -0.00000 0.00000 -0.00000 2.78755 R37 2.64779 0.00000 -0.00000 0.00000 0.00000 2.64780 R38 2.64666 0.00000 -0.00000 0.00001 0.00001 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 -0.00000 0.00001 0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R43 2.64355 0.00000 -0.00000 0.00001 0.00000 2.64355 R44 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R45 2.62079 -0.00000 0.00000 -0.00001 -0.00001 2.62078 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 -0.00000 0.00000 0.00000 1.55320 A2 1.87049 -0.00000 -0.00000 -0.00001 -0.00002 1.87047 A3 1.79459 -0.00001 -0.00000 -0.00000 -0.00000 1.79458 A4 1.79454 -0.00001 -0.00000 -0.00001 -0.00001 1.79453 A5 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09700 -0.00000 0.00001 -0.00002 -0.00001 2.09699 A7 2.27456 0.00000 -0.00001 0.00002 0.00001 2.27457 A8 1.94968 -0.00000 0.00000 -0.00000 0.00000 1.94968 A9 1.99926 0.00001 0.00000 0.00001 0.00001 1.99926 A10 2.15904 -0.00000 -0.00000 0.00001 0.00000 2.15904 A11 2.12489 -0.00001 0.00000 -0.00001 -0.00001 2.12488 A12 1.92477 0.00000 0.00000 -0.00000 -0.00000 1.92477 A13 2.21649 0.00000 -0.00000 0.00001 0.00001 2.21650 A14 2.14191 -0.00000 0.00000 -0.00001 -0.00001 2.14190 A15 1.92536 0.00001 0.00000 0.00001 0.00001 1.92537 A16 1.88749 -0.00000 -0.00000 0.00000 -0.00000 1.88749 A17 1.90354 -0.00000 -0.00000 0.00000 0.00000 1.90354 A18 1.96166 -0.00000 -0.00000 -0.00001 -0.00001 1.96164 A19 1.87390 -0.00000 0.00000 -0.00000 0.00000 1.87390 A20 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 -0.00000 0.00001 0.00001 1.97902 A22 2.00840 0.00000 0.00000 0.00001 0.00002 2.00842 A23 2.00110 -0.00000 -0.00000 -0.00001 -0.00001 2.00108 A24 2.11829 -0.00000 0.00000 -0.00002 -0.00001 2.11828 A25 2.10672 -0.00000 -0.00000 -0.00002 -0.00002 2.10670 A26 2.03441 0.00000 0.00000 0.00004 0.00004 2.03446 A27 2.14683 0.00000 0.00000 0.00003 0.00004 2.14687 A28 1.94535 -0.00000 -0.00000 -0.00001 -0.00002 1.94533 A29 2.07695 0.00000 -0.00000 -0.00003 -0.00003 2.07692 A30 2.10624 0.00000 -0.00000 -0.00002 -0.00003 2.10621 A31 2.10065 0.00000 0.00000 0.00000 0.00000 2.10066 A32 2.08493 -0.00000 -0.00000 -0.00001 -0.00001 2.08492 A33 2.09751 -0.00000 0.00000 0.00001 0.00001 2.09751 A34 2.11067 0.00000 -0.00000 0.00002 0.00002 2.11069 A35 2.07450 -0.00000 0.00000 -0.00001 -0.00001 2.07449 A36 2.08059 -0.00000 -0.00000 -0.00001 -0.00001 2.08058 A37 2.01147 0.00000 -0.00001 -0.00001 -0.00001 2.01146 A38 2.06746 -0.00000 0.00000 -0.00002 -0.00001 2.06745 A39 2.18317 0.00000 -0.00000 0.00003 0.00003 2.18319 A40 2.16284 -0.00001 0.00001 0.00000 0.00001 2.16285 A41 2.06243 -0.00000 0.00000 0.00000 0.00001 2.06244 A42 2.13300 -0.00000 0.00000 0.00000 0.00000 2.13300 A43 2.07790 0.00001 -0.00001 -0.00001 -0.00001 2.07789 A44 2.18341 0.00000 0.00000 -0.00001 -0.00000 2.18341 A45 2.03323 0.00000 -0.00000 0.00002 0.00001 2.03325 A46 2.13192 0.00000 -0.00000 0.00001 0.00000 2.13192 A47 1.93661 -0.00000 -0.00000 0.00002 0.00002 1.93663 A48 1.94746 -0.00000 0.00000 -0.00001 -0.00001 1.94745 A49 1.99303 -0.00000 -0.00000 -0.00000 -0.00001 1.99303 A50 2.19259 -0.00000 0.00000 -0.00000 -0.00000 2.19259 A51 2.09749 0.00000 -0.00000 0.00001 0.00001 2.09750 A52 1.93229 0.00000 0.00000 -0.00000 -0.00000 1.93229 A53 2.10123 0.00000 -0.00000 0.00001 0.00001 2.10125 A54 2.24965 -0.00000 0.00000 -0.00001 -0.00001 2.24964 A55 1.99650 0.00000 -0.00000 0.00000 0.00000 1.99650 A56 2.07829 0.00000 -0.00000 0.00000 0.00000 2.07829 A57 2.20838 -0.00000 0.00000 -0.00001 -0.00000 2.20837 A58 2.11680 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0.00001 3.14137 A77 3.14150 0.00001 0.00005 0.00008 0.00013 3.14163 D1 0.00948 0.00000 0.00002 -0.00000 0.00002 0.00950 D2 3.13883 0.00000 0.00001 -0.00001 0.00000 3.13883 D3 -0.01072 -0.00000 -0.00002 -0.00000 -0.00002 -0.01074 D4 3.12639 -0.00000 -0.00001 0.00000 -0.00001 3.12638 D5 -0.89111 0.00000 -0.00003 0.00004 0.00001 -0.89110 D6 1.65612 -0.00000 -0.00003 0.00005 0.00003 1.65614 D7 2.87600 0.00000 -0.00003 0.00008 0.00005 2.87605 D8 -0.00717 0.00000 0.00002 0.00001 0.00004 -0.00713 D9 3.13426 -0.00000 0.00000 -0.00001 -0.00001 3.13425 D10 0.00613 -0.00000 -0.00003 0.00000 -0.00002 0.00610 D11 -3.12887 -0.00000 -0.00000 -0.00002 -0.00002 -3.12890 D12 -0.00098 0.00000 -0.00000 0.00002 0.00002 -0.00096 D13 3.13394 0.00000 0.00001 0.00006 0.00006 3.13400 D14 0.00515 -0.00000 -0.00001 -0.00002 -0.00004 0.00511 D15 -3.13628 0.00000 0.00001 -0.00000 0.00001 -3.13628 D16 -0.00345 0.00000 0.00002 -0.00002 0.00000 -0.00345 D17 3.13188 0.00000 -0.00000 0.00001 0.00000 3.13188 D18 -3.13747 0.00000 0.00000 -0.00005 -0.00005 -3.13752 D19 -0.00214 -0.00000 -0.00002 -0.00003 -0.00005 -0.00219 D20 -0.83878 -0.00000 0.00003 -0.00005 -0.00002 -0.83880 D21 -2.99055 -0.00000 0.00003 -0.00005 -0.00001 -2.99056 D22 1.21531 -0.00000 0.00004 -0.00005 -0.00001 1.21529 D23 2.29456 -0.00000 0.00005 -0.00001 0.00003 2.29460 D24 0.14279 -0.00000 0.00005 -0.00001 0.00004 0.14283 D25 -1.93454 0.00000 0.00005 -0.00001 0.00004 -1.93450 D26 -0.00539 -0.00000 -0.00001 0.00001 -0.00001 -0.00540 D27 -3.13547 -0.00000 -0.00001 0.00001 0.00001 -3.13546 D28 -0.00324 -0.00000 -0.00000 -0.00001 -0.00001 -0.00325 D29 -3.13756 0.00000 0.00000 -0.00000 0.00000 -3.13756 D30 1.20091 0.00000 0.00001 -0.00001 -0.00000 1.20091 D31 -1.30460 0.00000 0.00000 -0.00004 -0.00003 -1.30463 D32 -2.60803 -0.00000 0.00000 -0.00005 -0.00004 -2.60808 D33 -2.97428 0.00000 0.00001 -0.00001 -0.00001 -2.97429 D34 0.80339 0.00000 0.00000 -0.00004 -0.00003 0.80335 D35 -0.50005 -0.00000 -0.00000 -0.00005 -0.00005 -0.50009 D36 -0.87135 0.00000 0.00001 -0.00002 -0.00001 -0.87136 D37 2.90632 -0.00000 0.00000 -0.00004 -0.00004 2.90628 D38 1.60289 -0.00000 0.00000 -0.00005 -0.00005 1.60283 D39 -0.04211 -0.00000 -0.00000 0.00005 0.00005 -0.04206 D40 -2.56129 -0.00000 -0.00000 -0.00006 -0.00006 -2.56135 D41 2.45353 0.00000 0.00000 0.00007 0.00007 2.45361 D42 -0.06565 -0.00000 0.00000 -0.00004 -0.00004 -0.06568 D43 0.07387 -0.00000 -0.00001 -0.00003 -0.00004 0.07383 D44 2.66576 -0.00000 -0.00000 -0.00003 -0.00003 2.66573 D45 -2.39255 -0.00000 -0.00000 -0.00001 -0.00001 -2.39256 D46 0.19935 -0.00000 0.00000 -0.00001 -0.00000 0.19935 D47 -2.88021 -0.00000 -0.00001 -0.00018 -0.00019 -2.88039 D48 0.27607 -0.00000 -0.00002 -0.00017 -0.00018 0.27588 D49 -0.29172 0.00000 -0.00001 -0.00007 -0.00008 -0.29180 D50 2.86455 0.00000 -0.00001 -0.00006 -0.00007 2.86448 D51 2.28514 -0.00000 -0.00002 -0.00019 -0.00020 2.28493 D52 -0.84178 -0.00000 -0.00002 -0.00018 -0.00020 -0.84197 D53 0.08184 0.00000 0.00001 0.00022 0.00024 0.08208 D54 3.07645 0.00000 0.00001 0.00019 0.00020 3.07665 D55 -2.46500 -0.00000 0.00001 0.00011 0.00012 -2.46489 D56 0.52961 -0.00000 0.00001 0.00008 0.00008 0.52969 D57 1.25210 0.00000 0.00002 0.00023 0.00025 1.25234 D58 -2.03648 0.00000 0.00001 0.00020 0.00021 -2.03627 D59 -0.19989 0.00000 0.00000 0.00009 0.00009 -0.19980 D60 -2.55449 0.00000 0.00000 0.00008 0.00008 -2.55441 D61 2.32403 -0.00000 -0.00001 -0.00004 -0.00004 2.32398 D62 -0.03057 -0.00000 -0.00000 -0.00005 -0.00006 -0.03063 D63 3.13571 -0.00000 0.00000 -0.00000 -0.00000 3.13571 D64 -0.20764 0.00000 0.00000 0.00003 0.00004 -0.20761 D65 -0.02066 0.00000 0.00000 -0.00001 -0.00001 -0.02068 D66 2.91916 0.00000 0.00000 0.00002 0.00003 2.91919 D67 -2.82816 0.00000 0.00001 0.00004 0.00005 -2.82811 D68 0.52136 0.00000 0.00002 0.00002 0.00003 0.52139 D69 0.51099 -0.00000 0.00001 0.00000 0.00001 0.51100 D70 -2.42268 -0.00000 0.00002 -0.00003 -0.00001 -2.42269 D71 -0.27564 -0.00000 -0.00001 0.00001 -0.00000 -0.27565 D72 2.64230 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0.00000 -0.00000 0.00000 0.01734 D91 0.00726 -0.00000 -0.00000 0.00000 0.00000 0.00726 D92 -3.12510 -0.00000 0.00000 -0.00000 -0.00000 -3.12510 D93 3.13501 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D96 3.13723 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D98 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12874 0.00000 -0.00000 0.00000 0.00000 3.12874 D100 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14038 -0.00000 -0.00000 -0.00000 -0.00001 -3.14039 D103 3.13577 -0.00000 -0.00000 0.00000 0.00000 3.13577 D104 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14132 0.00000 0.00000 0.00000 0.00001 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000651 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-2.767329D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606821 5.318298 7.278270 2 9 0 -1.117587 7.949425 3.830012 3 9 0 3.886696 9.618516 3.857957 4 8 0 3.104051 5.630790 4.900739 5 1 0 3.259385 5.388410 3.966133 6 7 0 5.281395 7.428602 0.957524 7 7 0 4.376658 6.028955 2.470971 8 7 0 4.959897 7.077804 3.090285 9 7 0 2.045515 7.545537 8.477221 10 7 0 -0.362096 9.394061 15.463733 11 6 0 4.592382 6.286031 1.193325 12 6 0 5.490599 7.901231 2.173767 13 6 0 4.932923 7.176704 4.541292 14 6 0 3.528669 6.933778 5.059549 15 6 0 2.414503 8.012876 4.918620 16 6 0 1.056023 7.523380 4.579261 17 6 0 0.112345 8.380490 4.146424 18 6 0 0.347022 9.811626 4.260659 19 6 0 1.636170 10.187578 4.203168 20 6 0 2.660935 9.352339 4.356273 21 6 0 3.059343 7.586289 6.291725 22 6 0 2.276061 6.926776 7.357082 23 6 0 0.975922 5.536120 8.857421 24 6 0 1.308878 6.770031 9.345533 25 6 0 0.949580 7.317668 10.667252 26 6 0 0.334791 6.521008 11.642238 27 6 0 -0.006239 7.050464 12.876541 28 6 0 0.270948 8.394664 13.152912 29 6 0 0.889882 9.199532 12.190595 30 6 0 1.225267 8.659709 10.957921 31 6 0 -0.079716 8.948446 14.433023 32 1 0 4.239978 5.626731 0.413477 33 1 0 6.002976 8.815239 2.436828 34 1 0 0.824373 6.471902 4.695439 35 1 0 -0.476971 10.448687 4.576530 36 1 0 3.686086 8.378477 6.689149 37 1 0 0.399296 4.753536 9.328242 38 1 0 0.126234 5.475350 11.443580 39 1 0 -0.481168 6.430774 13.628652 40 1 0 1.102815 10.239344 12.412012 41 1 0 1.704395 9.273225 10.204333 42 1 0 5.314101 8.155702 4.821078 43 1 0 5.575859 6.399895 4.964252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122081 0.000000 3 F 5.948801 5.275366 0.000000 4 O 2.827013 4.934041 4.195460 0.000000 5 H 3.702179 5.072989 4.277735 0.977939 0.000000 6 N 7.609710 7.033450 3.892740 4.849938 4.159643 7 N 5.593492 5.976783 3.879271 2.771613 1.973349 8 N 5.646077 6.184071 2.862918 2.969134 2.552039 9 N 2.567202 5.636036 5.387465 4.192610 5.145541 10 N 9.353625 11.747392 12.361094 11.736833 12.702566 11 C 6.846651 6.505594 4.324779 4.048381 3.204851 12 C 6.914565 6.812753 2.891033 4.276317 3.808564 13 C 4.691234 6.140985 2.742988 2.421534 2.515856 14 C 3.350521 4.912331 2.963077 1.379601 1.912128 15 C 3.671654 3.696587 2.422898 2.479946 2.916998 16 C 3.528514 2.338262 3.594799 2.807074 3.128710 17 C 4.628059 1.341144 3.982668 4.132813 4.346137 18 C 5.557254 2.407972 3.567737 5.048793 5.304097 19 C 5.759079 3.568158 2.346885 4.837934 5.071787 20 C 5.091434 4.064770 1.349688 3.787179 4.027789 21 C 2.868253 4.861960 3.276841 2.400171 3.206099 22 C 1.743931 5.000288 4.699307 2.898064 3.851238 23 C 1.714409 5.956649 7.080480 4.493688 5.400066 24 C 2.543596 6.140007 6.698694 4.927141 5.886536 25 C 3.989317 7.170785 7.764473 6.382788 7.345899 26 C 4.701999 8.073454 9.099759 7.342282 8.292082 27 C 6.078076 9.158762 10.153063 8.677719 9.634422 28 C 6.764614 9.436246 10.048265 9.152258 10.117570 29 C 6.301501 8.688617 8.865060 8.413113 9.369150 30 C 4.985022 7.536615 7.642774 7.028061 7.982740 31 C 8.198346 10.700424 11.314302 10.583367 11.548993 32 H 7.358942 6.765436 5.284279 4.628809 3.693200 33 H 7.415816 7.307053 2.672734 4.961385 4.648572 34 H 2.934968 2.589064 4.469941 2.438554 2.763173 35 H 6.161369 2.685886 4.499679 6.011735 6.319758 36 H 3.746344 5.606606 3.097352 3.329709 4.066619 37 H 2.445294 6.537980 8.108884 5.261945 6.110269 38 H 4.423417 8.101516 9.425952 7.190294 8.107799 39 H 6.776774 9.936030 11.167202 9.469437 10.413575 40 H 7.129237 9.155580 9.017055 9.036755 9.975732 41 H 4.920651 7.095633 6.719981 6.584412 7.511652 42 H 5.275659 6.510866 2.259406 3.356464 3.551153 43 H 4.719935 6.963459 3.799563 2.589477 2.717608 6 7 8 9 10 6 N 0.000000 7 N 2.251240 0.000000 8 N 2.185198 1.350482 0.000000 9 N 8.187211 6.618858 6.142595 0.000000 10 N 15.688917 14.233468 13.667146 7.617414 0.000000 11 C 1.354920 1.320986 2.088164 7.818441 15.422427 12 C 1.321511 2.198775 1.341522 7.192263 14.598143 13 C 3.609470 2.431664 1.454623 4.895375 12.339110 14 C 4.488152 2.870284 2.438680 3.775509 11.377086 15 C 4.924503 3.711736 3.270505 3.608074 10.991660 16 C 5.565944 4.207709 4.201883 4.021651 11.134731 17 C 6.147703 5.149876 5.129443 4.815609 11.372506 18 C 6.398245 5.809437 5.488367 5.079315 11.233258 19 C 5.606587 5.273038 4.685762 5.041376 11.463990 20 C 4.703092 4.188431 3.472962 4.541529 11.511565 21 C 5.780665 4.331140 3.757643 2.409543 9.954899 22 C 7.087892 5.393763 5.042950 1.300279 8.874973 23 C 9.193854 7.252216 7.176956 2.307886 7.766426 24 C 9.304478 7.564396 7.249331 1.377683 6.863676 25 C 10.632767 8.976896 8.576165 2.459519 5.388704 26 C 11.809138 10.034488 9.738456 3.740798 4.831554 27 C 13.044732 11.337070 10.974245 4.879427 3.508938 28 C 13.219884 11.685773 11.179303 5.072691 2.596042 29 C 12.190302 10.801910 10.192271 4.226149 3.509804 30 C 10.861664 9.427643 8.851530 2.840433 4.833357 31 C 14.582199 13.094785 12.552080 6.477372 1.157875 32 H 2.151110 2.100892 3.128770 8.574465 16.182771 33 H 2.152158 3.226369 2.129249 7.332120 14.510322 34 H 5.895110 4.214640 4.477298 4.116522 11.220645 35 H 7.441565 6.893847 6.567443 5.477828 10.938767 36 H 6.024849 4.877517 4.033134 2.565631 9.716610 37 H 10.052850 8.029214 8.069288 3.351051 7.730358 38 H 11.846867 9.943857 9.783133 4.094948 5.635281 39 H 13.955654 12.175951 11.877753 5.845004 3.487516 40 H 12.512638 11.281388 10.571992 4.860850 3.489050 41 H 10.084693 8.801771 8.125752 2.466614 5.652104 42 H 3.931513 3.305277 2.069533 4.941997 12.125134 43 H 4.147146 2.791439 2.085838 5.110457 12.428332 11 12 13 14 15 11 C 0.000000 12 C 2.092111 0.000000 13 C 3.481113 2.537935 0.000000 14 C 4.061866 3.621171 1.516422 0.000000 15 C 4.647900 4.124203 2.680298 1.557459 0.000000 16 C 5.049894 5.059114 3.892555 2.586945 1.483320 17 C 5.760059 5.748624 4.984275 3.820738 2.455882 18 C 6.313592 5.870359 5.296419 4.363842 2.818314 19 C 5.746339 4.919601 4.477530 3.860331 2.418057 20 C 4.810091 3.856948 3.151119 2.664019 1.473473 21 C 5.480380 4.792470 2.596551 1.471154 1.575822 22 C 6.615724 6.176534 3.879440 2.616817 2.672990 23 C 8.507615 8.405194 6.080982 4.784746 4.870112 24 C 8.801940 8.378582 6.031569 4.829487 4.729126 25 C 10.202429 9.648869 7.308507 6.184286 5.972946 26 C 11.285481 10.869191 8.485057 7.328235 7.194297 27 C 12.578919 12.061858 9.689564 8.579892 8.373454 28 C 12.890028 12.166752 9.868001 8.845872 8.517285 29 C 11.963985 11.099055 8.885373 7.934019 7.524244 30 C 10.598073 9.794371 7.557721 6.563177 6.189171 31 C 14.290086 13.506089 11.229959 10.244088 9.880298 32 H 1.080291 3.136244 4.463345 4.878558 5.415013 33 H 3.151661 1.080343 2.873774 4.067034 4.436239 34 H 5.147547 5.493221 4.171413 2.767511 2.225517 35 H 7.380523 6.919154 6.322505 5.350985 3.796159 36 H 5.950108 4.885971 2.759013 2.183468 2.210285 37 H 9.279407 9.328229 7.024273 5.724348 5.842014 38 H 11.210326 10.981382 8.581402 7.379663 7.365482 39 H 13.431278 13.001486 10.604193 9.474245 9.314109 40 H 12.396156 11.381612 9.273496 8.418446 7.926450 41 H 9.922805 8.983747 6.847542 5.938837 5.480100 42 H 4.144531 2.665363 1.087204 2.176634 2.904752 43 H 3.898728 3.169871 1.093478 2.117806 3.549361 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416663 1.454742 0.000000 19 C 2.752447 2.364493 1.344078 0.000000 20 C 2.443472 2.735661 2.360991 1.330868 0.000000 21 C 2.636244 3.730666 4.053892 3.626872 2.650214 22 C 3.092041 4.135610 4.650956 4.581426 3.877672 23 C 4.717867 5.570430 6.309175 6.613173 6.137029 24 C 4.832062 5.572791 6.002701 6.183095 5.778329 25 C 6.092395 6.659710 6.901256 7.105784 6.848144 26 C 7.170116 7.726214 8.081833 8.395063 8.155530 27 C 8.378359 8.831646 9.054404 9.368372 9.219946 28 C 8.653494 9.007895 9.004762 9.229100 9.165698 29 C 7.795479 8.123059 7.972029 8.082832 8.033466 30 C 6.481295 6.907463 6.852120 6.937573 6.791365 31 C 10.020845 10.304056 10.217837 10.446514 10.450607 32 H 5.575716 6.209303 6.889794 6.476334 5.649706 33 H 5.543579 6.149086 6.025692 4.906350 3.891270 34 H 1.082943 2.109766 3.401567 3.835048 3.432916 35 H 3.302649 2.193108 1.088386 2.161699 3.331208 36 H 3.478513 4.386009 4.370450 3.695282 2.727939 37 H 5.536800 6.331538 7.160127 7.571331 7.140342 38 H 7.223421 7.854204 8.393235 8.769753 8.466739 39 H 9.243821 9.698778 9.993766 10.365156 10.216916 40 H 8.290394 8.529731 8.197483 8.226316 8.252845 41 H 5.926532 6.326915 6.120425 6.070806 5.926300 42 H 4.311558 5.250138 5.265741 4.247059 2.947418 43 H 4.673260 5.868695 6.282968 5.517875 4.193250 21 22 23 24 25 21 C 0.000000 22 C 1.477658 0.000000 23 C 3.889297 2.423902 0.000000 24 C 3.613330 2.216743 1.368083 0.000000 25 C 4.865027 3.587418 2.539704 1.475107 0.000000 26 C 6.098032 4.721836 3.022625 2.507132 1.401154 27 C 7.283179 5.973995 4.405815 3.778385 2.421972 28 C 7.450134 6.306093 5.207639 4.267652 2.792663 29 C 6.488897 5.518130 4.953589 3.764626 2.421889 30 C 5.127324 4.131981 3.772411 2.485491 1.400559 31 C 8.831189 7.726951 6.621607 5.705807 4.230830 32 H 6.307740 7.332172 9.053313 9.469959 10.900729 33 H 5.003552 6.454851 8.789079 8.599282 9.773403 34 H 2.963964 3.065722 4.268577 4.684763 6.032706 35 H 4.862174 5.264457 6.676094 6.282129 6.995371 36 H 1.085501 2.131136 4.486132 3.910830 4.943589 37 H 4.931610 3.482914 1.080096 2.212214 2.944577 38 H 6.292917 4.840233 2.722844 2.734346 2.162111 39 H 8.228058 6.868837 5.068350 4.654510 3.406393 40 H 6.951591 6.156454 5.896739 4.634855 3.406444 41 H 4.471033 3.733558 4.038663 2.675808 2.146681 42 H 2.751539 4.143823 6.478740 6.199403 7.343643 43 H 3.082623 4.109977 6.087881 6.126970 7.400606 26 27 28 29 30 26 C 0.000000 27 C 1.385687 0.000000 28 C 2.407653 1.400031 0.000000 29 C 2.789858 2.427354 1.398908 0.000000 30 C 2.415632 2.790588 2.408102 1.386859 0.000000 31 C 3.721928 2.455681 1.438167 2.455941 3.723263 32 H 11.922051 13.243314 13.627467 12.754943 11.378610 33 H 11.051308 12.174265 12.160078 11.019410 9.770350 34 H 6.964202 8.243487 8.690922 7.976316 6.645743 35 H 8.124644 8.981074 8.850577 7.835985 6.842529 36 H 6.262145 7.326711 7.310517 6.225656 4.935295 37 H 2.912507 4.246264 5.282270 5.310425 4.312340 38 H 1.084603 2.133521 3.386023 3.874367 3.403511 39 H 2.149366 1.084087 2.156123 3.407903 3.874645 40 H 3.874072 3.408041 2.154943 1.084240 2.150493 41 H 3.393830 3.873968 3.394224 2.148045 1.083448 42 H 8.601976 9.716896 9.742174 8.658700 7.391444 43 H 8.489933 9.705018 9.958681 9.056289 7.743286 31 32 33 34 35 31 C 0.000000 32 H 15.041318 0.000000 33 H 13.450859 4.167577 0.000000 34 H 10.088171 5.542190 6.116411 0.000000 35 H 9.977925 7.926656 7.016850 4.185983 0.000000 36 H 8.629815 6.874807 4.862199 3.974834 5.106855 37 H 6.624614 9.746095 9.766794 4.959469 7.468691 38 H 4.587111 11.773232 11.261108 6.856961 8.500254 39 H 2.673359 14.056194 13.152442 9.028202 9.903765 40 H 2.673814 13.231888 11.204640 8.591662 7.995894 41 H 4.601125 10.751138 8.889415 6.242577 6.149165 42 H 11.050394 5.193879 2.567915 4.796730 6.233306 43 H 11.319817 4.805405 3.521958 4.759628 7.292447 36 37 38 39 40 36 H 0.000000 37 H 5.559496 0.000000 38 H 6.610999 2.251718 0.000000 39 H 8.325638 4.699135 2.460958 0.000000 40 H 6.548837 6.332351 4.958549 4.300514 0.000000 41 H 4.133303 4.785228 4.295367 4.958041 2.483774 42 H 2.487922 7.486292 8.829258 10.683346 8.927418 43 H 3.234393 6.967906 8.516742 10.571677 9.498348 41 42 43 41 H 0.000000 42 H 6.577103 0.000000 43 H 7.120583 1.780975 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267972 0.0637218 0.0618058 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491065177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000127 0.000041 -0.000023 Rot= 1.000000 -0.000001 -0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2471 1700. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3204 1150. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000862 -0.000004298 0.000000211 2 9 0.000000998 0.000000897 0.000001386 3 9 0.000000013 0.000001427 0.000000541 4 8 0.000000270 -0.000002296 -0.000005833 5 1 -0.000000287 0.000002420 0.000005192 6 7 0.000001227 0.000009288 -0.000006993 7 7 0.000001384 -0.000000097 -0.000000799 8 7 -0.000002100 0.000004693 -0.000001429 9 7 0.000000662 0.000000130 0.000000961 10 7 -0.000000286 -0.000001838 0.000002540 11 6 0.000000463 0.000002768 0.000006930 12 6 -0.000000550 -0.000003824 -0.000002928 13 6 -0.000000069 0.000000421 -0.000001648 14 6 -0.000002344 0.000005414 0.000002171 15 6 0.000002429 -0.000001304 -0.000006738 16 6 -0.000000861 0.000003619 0.000000673 17 6 -0.000003274 -0.000001381 -0.000000706 18 6 -0.000000914 -0.000001383 0.000001698 19 6 0.000002646 0.000009944 -0.000001927 20 6 -0.000004380 -0.000005063 0.000005371 21 6 0.000001503 -0.000001342 0.000003015 22 6 -0.000000075 0.000002167 0.000000127 23 6 0.000001239 -0.000000584 -0.000004098 24 6 0.000000425 -0.000000891 0.000001198 25 6 0.000000601 -0.000000826 -0.000000484 26 6 0.000001153 -0.000003409 -0.000002813 27 6 -0.000000618 -0.000001248 0.000003763 28 6 0.000000388 -0.000003119 -0.000000698 29 6 0.000000361 0.000000215 0.000001552 30 6 0.000000187 -0.000003323 0.000000029 31 6 0.000001144 -0.000006165 -0.000000722 32 1 -0.000000205 0.000003440 -0.000000351 33 1 -0.000001018 0.000001699 0.000001103 34 1 0.000000604 0.000000551 -0.000000827 35 1 -0.000000731 -0.000000489 0.000001703 36 1 -0.000000835 0.000000429 -0.000000093 37 1 0.000001019 -0.000000416 -0.000000940 38 1 0.000000775 -0.000001162 -0.000000066 39 1 0.000001034 -0.000002722 -0.000000782 40 1 -0.000000079 -0.000003021 0.000000909 41 1 -0.000000038 -0.000001390 0.000000704 42 1 -0.000000353 0.000000777 0.000000366 43 1 -0.000000647 0.000001293 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009944 RMS 0.000002585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006409 RMS 0.000001276 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -3.32D-09 DEPred=-2.77D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.34D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00282 0.00947 0.01060 0.01097 Eigenvalues --- 0.01285 0.01453 0.01489 0.01682 0.01772 Eigenvalues --- 0.01789 0.01853 0.01875 0.02009 0.02091 Eigenvalues --- 0.02094 0.02145 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02212 0.02214 0.02246 0.02322 Eigenvalues --- 0.02396 0.02401 0.02501 0.02515 0.02544 Eigenvalues --- 0.02581 0.02873 0.03073 0.03473 0.04272 Eigenvalues --- 0.04765 0.05747 0.05875 0.06533 0.06951 Eigenvalues --- 0.08429 0.08806 0.09213 0.10355 0.12481 Eigenvalues --- 0.12871 0.14493 0.15807 0.15878 0.15985 Eigenvalues --- 0.15999 0.16001 0.16007 0.16019 0.16076 Eigenvalues --- 0.16318 0.16980 0.17745 0.20396 0.20965 Eigenvalues --- 0.22005 0.22295 0.22689 0.22903 0.23442 Eigenvalues --- 0.23744 0.24014 0.24266 0.24632 0.24720 Eigenvalues --- 0.25000 0.25177 0.26000 0.26268 0.27669 Eigenvalues --- 0.29618 0.29969 0.30987 0.31380 0.33176 Eigenvalues --- 0.33344 0.34210 0.34436 0.34594 0.34906 Eigenvalues --- 0.35029 0.35092 0.35227 0.35293 0.35368 Eigenvalues --- 0.35437 0.35451 0.35632 0.35660 0.35820 Eigenvalues --- 0.35951 0.36002 0.37463 0.40115 0.41911 Eigenvalues --- 0.42486 0.42962 0.44160 0.45750 0.46466 Eigenvalues --- 0.46572 0.47649 0.48075 0.48932 0.49699 Eigenvalues --- 0.50553 0.51462 0.52077 0.52937 0.54233 Eigenvalues --- 0.55353 0.56208 0.57948 0.58715 0.61188 Eigenvalues --- 0.64324 0.67285 1.29652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.31881529D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20660 0.06039 -0.26699 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29555 0.00000 0.00000 0.00001 0.00001 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00001 -0.00001 3.23976 R3 2.53440 -0.00000 -0.00001 -0.00000 -0.00001 2.53439 R4 2.55054 0.00000 0.00001 0.00000 0.00001 2.55055 R5 1.84804 -0.00001 0.00000 -0.00001 -0.00001 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56043 0.00000 0.00000 0.00001 0.00001 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00001 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55205 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00001 2.49630 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60345 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.86562 0.00000 0.00001 0.00001 0.00001 2.86564 R19 2.05452 -0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 -0.00000 -0.00001 2.06637 R21 2.94317 -0.00000 -0.00001 -0.00001 -0.00001 2.94316 R22 2.78008 -0.00000 -0.00000 -0.00001 -0.00001 2.78007 R23 2.80307 -0.00000 -0.00000 -0.00001 -0.00001 2.80306 R24 2.78446 -0.00000 -0.00001 -0.00001 -0.00002 2.78444 R25 2.97787 0.00000 0.00001 0.00002 0.00003 2.97790 R26 2.54413 -0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 -0.00000 0.00000 2.74907 R29 2.53994 0.00000 0.00000 0.00001 0.00001 2.53995 R30 2.05675 -0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51498 0.00000 0.00000 0.00001 0.00001 2.51499 R32 2.79237 -0.00000 -0.00000 -0.00000 -0.00000 2.79237 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00001 0.00000 0.00001 2.64668 R39 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 0.00000 2.64568 R42 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64356 R44 2.71774 -0.00000 -0.00001 -0.00000 -0.00001 2.71773 R45 2.62078 0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 1.79458 -0.00001 0.00000 -0.00001 -0.00001 1.79457 A4 1.79453 -0.00000 0.00000 -0.00001 -0.00000 1.79453 A5 1.91161 -0.00000 -0.00000 -0.00000 -0.00000 1.91160 A6 2.09699 -0.00000 -0.00001 -0.00001 -0.00002 2.09697 A7 2.27457 0.00000 0.00001 0.00001 0.00002 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99926 0.00000 -0.00000 0.00001 0.00001 1.99927 A10 2.15904 -0.00000 0.00001 -0.00001 0.00000 2.15904 A11 2.12488 -0.00000 -0.00000 -0.00001 -0.00001 2.12487 A12 1.92477 0.00000 -0.00000 0.00001 0.00001 1.92477 A13 2.21650 -0.00000 0.00000 0.00000 0.00001 2.21651 A14 2.14190 -0.00000 -0.00000 -0.00001 -0.00002 2.14188 A15 1.92537 0.00000 -0.00000 0.00001 0.00001 1.92538 A16 1.88749 -0.00000 0.00001 0.00000 0.00001 1.88750 A17 1.90354 -0.00000 0.00000 -0.00000 -0.00000 1.90354 A18 1.96164 -0.00000 0.00000 -0.00001 -0.00000 1.96164 A19 1.87390 -0.00000 -0.00001 -0.00000 -0.00001 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97902 0.00000 0.00000 -0.00000 0.00000 1.97902 A22 2.00842 0.00000 0.00000 0.00000 0.00000 2.00842 A23 2.00108 -0.00000 -0.00000 -0.00001 -0.00001 2.00108 A24 2.11828 -0.00000 -0.00001 -0.00001 -0.00002 2.11826 A25 2.10670 -0.00000 -0.00000 0.00001 0.00000 2.10670 A26 2.03446 0.00000 0.00001 0.00001 0.00001 2.03447 A27 2.14687 -0.00000 0.00000 0.00001 0.00002 2.14689 A28 1.94533 -0.00000 -0.00000 0.00000 0.00000 1.94534 A29 2.07692 0.00000 -0.00000 -0.00000 -0.00001 2.07691 A30 2.10621 -0.00000 -0.00000 -0.00002 -0.00002 2.10619 A31 2.10066 0.00000 -0.00000 0.00000 -0.00000 2.10066 A32 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A33 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11069 -0.00000 0.00001 0.00000 0.00001 2.11070 A35 2.07449 0.00000 -0.00001 0.00000 -0.00000 2.07449 A36 2.08058 -0.00000 -0.00000 -0.00000 -0.00001 2.08058 A37 2.01146 0.00000 0.00001 0.00002 0.00003 2.01149 A38 2.06745 -0.00000 -0.00001 -0.00002 -0.00003 2.06742 A39 2.18319 -0.00000 0.00001 -0.00000 0.00000 2.18320 A40 2.16285 -0.00001 -0.00001 -0.00004 -0.00005 2.16280 A41 2.06244 -0.00000 -0.00000 -0.00001 -0.00002 2.06242 A42 2.13300 -0.00000 -0.00000 -0.00001 -0.00002 2.13299 A43 2.07789 0.00000 0.00001 0.00003 0.00004 2.07793 A44 2.18341 0.00000 -0.00000 0.00001 0.00000 2.18341 A45 2.03325 -0.00000 0.00000 0.00000 0.00001 2.03325 A46 2.13192 0.00000 0.00001 -0.00000 0.00000 2.13192 A47 1.93663 -0.00000 0.00000 -0.00001 -0.00000 1.93663 A48 1.94745 -0.00000 -0.00000 -0.00000 -0.00000 1.94745 A49 1.99303 0.00000 -0.00000 -0.00000 -0.00000 1.99303 A50 2.19259 0.00000 -0.00000 0.00000 -0.00000 2.19259 A51 2.09750 -0.00000 0.00000 -0.00000 0.00000 2.09750 A52 1.93229 0.00000 -0.00000 0.00000 0.00000 1.93229 A53 2.10125 -0.00000 0.00001 0.00000 0.00001 2.10125 A54 2.24964 -0.00000 -0.00000 -0.00001 -0.00001 2.24963 A55 1.99650 -0.00000 0.00000 -0.00000 0.00000 1.99650 A56 2.07829 -0.00000 0.00000 0.00000 0.00000 2.07829 A57 2.20837 0.00000 -0.00000 0.00000 -0.00000 2.20837 A58 2.11680 0.00000 -0.00000 0.00000 -0.00000 2.11680 A59 2.08720 -0.00000 0.00000 -0.00000 0.00000 2.08720 A60 2.07919 -0.00000 0.00000 -0.00000 0.00000 2.07919 A61 2.10664 0.00000 -0.00000 -0.00000 -0.00000 2.10664 A62 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A63 2.07624 -0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A65 2.10295 0.00000 0.00000 -0.00000 -0.00000 2.10295 A66 2.09279 0.00000 0.00000 0.00000 0.00000 2.09280 A67 2.09927 0.00000 0.00000 0.00000 0.00001 2.09927 A68 2.09110 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A69 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A70 2.08802 -0.00000 -0.00000 -0.00000 -0.00000 2.08802 A71 2.09231 0.00000 -0.00000 0.00000 0.00000 2.09231 A72 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A73 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A74 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A75 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A76 3.14137 0.00000 -0.00000 0.00001 0.00001 3.14138 A77 3.14163 -0.00000 -0.00004 -0.00003 -0.00007 3.14156 D1 0.00950 0.00000 -0.00003 0.00005 0.00002 0.00952 D2 3.13883 0.00000 -0.00002 0.00003 0.00001 3.13884 D3 -0.01074 -0.00000 0.00003 -0.00005 -0.00002 -0.01076 D4 3.12638 -0.00000 0.00001 -0.00002 -0.00000 3.12638 D5 -0.89110 0.00000 0.00005 0.00000 0.00005 -0.89105 D6 1.65614 -0.00000 0.00004 -0.00001 0.00003 1.65618 D7 2.87605 0.00000 0.00005 -0.00000 0.00005 2.87610 D8 -0.00713 0.00000 -0.00003 0.00006 0.00003 -0.00710 D9 3.13425 0.00000 -0.00001 0.00001 0.00001 3.13426 D10 0.00610 -0.00000 0.00003 -0.00008 -0.00005 0.00606 D11 -3.12890 -0.00000 -0.00000 -0.00001 -0.00002 -3.12891 D12 -0.00096 -0.00000 0.00001 -0.00004 -0.00004 -0.00099 D13 3.13400 -0.00000 0.00000 0.00000 0.00001 3.13401 D14 0.00511 0.00000 0.00001 -0.00001 0.00000 0.00511 D15 -3.13628 0.00000 -0.00001 0.00003 0.00002 -3.13625 D16 -0.00345 0.00000 -0.00003 0.00008 0.00006 -0.00340 D17 3.13188 0.00000 0.00001 0.00002 0.00002 3.13191 D18 -3.13752 0.00000 -0.00002 0.00003 0.00001 -3.13751 D19 -0.00219 -0.00000 0.00002 -0.00004 -0.00002 -0.00221 D20 -0.83880 -0.00000 -0.00005 -0.00007 -0.00012 -0.83892 D21 -2.99056 -0.00000 -0.00005 -0.00007 -0.00012 -2.99069 D22 1.21529 -0.00000 -0.00006 -0.00007 -0.00013 1.21517 D23 2.29460 -0.00000 -0.00006 -0.00001 -0.00007 2.29453 D24 0.14283 -0.00000 -0.00006 -0.00001 -0.00007 0.14276 D25 -1.93450 0.00000 -0.00007 -0.00001 -0.00008 -1.93457 D26 -0.00540 -0.00000 0.00002 -0.00004 -0.00002 -0.00541 D27 -3.13546 -0.00000 0.00001 -0.00001 -0.00001 -3.13547 D28 -0.00325 0.00000 0.00000 -0.00000 0.00000 -0.00325 D29 -3.13756 0.00000 -0.00001 0.00002 0.00001 -3.13755 D30 1.20091 0.00000 -0.00002 0.00003 0.00002 1.20093 D31 -1.30463 0.00000 -0.00001 0.00004 0.00003 -1.30460 D32 -2.60808 -0.00000 -0.00002 0.00003 0.00001 -2.60806 D33 -2.97429 0.00000 -0.00001 0.00004 0.00003 -2.97426 D34 0.80335 0.00000 -0.00001 0.00005 0.00004 0.80339 D35 -0.50009 0.00000 -0.00001 0.00004 0.00003 -0.50007 D36 -0.87136 0.00000 -0.00001 0.00003 0.00002 -0.87135 D37 2.90628 0.00000 -0.00001 0.00004 0.00003 2.90631 D38 1.60283 -0.00000 -0.00001 0.00003 0.00002 1.60285 D39 -0.04206 -0.00000 0.00001 0.00000 0.00001 -0.04205 D40 -2.56135 -0.00000 -0.00001 -0.00004 -0.00005 -2.56140 D41 2.45361 -0.00000 0.00001 -0.00001 -0.00000 2.45361 D42 -0.06568 -0.00000 -0.00001 -0.00005 -0.00006 -0.06575 D43 0.07383 -0.00000 0.00000 -0.00001 -0.00001 0.07381 D44 2.66573 -0.00000 -0.00000 0.00001 0.00000 2.66573 D45 -2.39256 -0.00000 0.00000 -0.00001 -0.00001 -2.39257 D46 0.19935 0.00000 -0.00001 0.00001 -0.00000 0.19934 D47 -2.88039 0.00000 -0.00002 -0.00002 -0.00004 -2.88043 D48 0.27588 -0.00000 -0.00001 -0.00002 -0.00004 0.27585 D49 -0.29180 0.00000 -0.00000 0.00002 0.00002 -0.29178 D50 2.86448 0.00000 0.00000 0.00002 0.00002 2.86450 D51 2.28493 -0.00000 -0.00002 -0.00002 -0.00003 2.28490 D52 -0.84197 -0.00000 -0.00001 -0.00002 -0.00003 -0.84201 D53 0.08208 0.00000 0.00003 -0.00001 0.00002 0.08210 D54 3.07665 0.00000 0.00003 0.00002 0.00005 3.07670 D55 -2.46489 -0.00000 0.00001 -0.00005 -0.00004 -2.46493 D56 0.52969 -0.00000 0.00001 -0.00002 -0.00001 0.52967 D57 1.25234 -0.00000 0.00003 -0.00002 0.00001 1.25235 D58 -2.03627 0.00000 0.00003 0.00001 0.00004 -2.03623 D59 -0.19980 0.00000 0.00002 0.00000 0.00002 -0.19978 D60 -2.55441 0.00000 0.00001 0.00001 0.00003 -2.55439 D61 2.32398 -0.00000 -0.00000 -0.00003 -0.00003 2.32395 D62 -0.03063 -0.00000 -0.00001 -0.00002 -0.00002 -0.03066 D63 3.13571 0.00000 -0.00000 0.00001 0.00000 3.13571 D64 -0.20761 0.00000 0.00000 -0.00000 -0.00000 -0.20761 D65 -0.02068 0.00000 -0.00001 0.00001 0.00000 -0.02067 D66 2.91919 0.00000 -0.00000 -0.00000 -0.00000 2.91919 D67 -2.82811 -0.00000 -0.00000 -0.00001 -0.00001 -2.82812 D68 0.52139 -0.00000 -0.00002 -0.00002 -0.00004 0.52135 D69 0.51100 0.00000 -0.00001 0.00000 -0.00001 0.51099 D70 -2.42269 0.00000 -0.00003 -0.00001 -0.00004 -2.42273 D71 -0.27565 -0.00000 0.00001 -0.00001 0.00001 -0.27564 D72 2.64231 -0.00000 0.00003 0.00001 0.00004 2.64235 D73 2.73393 0.00000 -0.00002 0.00005 0.00003 2.73396 D74 -0.25443 0.00000 -0.00001 0.00002 0.00000 -0.25443 D75 -0.12950 0.00000 -0.00006 0.00003 -0.00003 -0.12954 D76 2.99916 -0.00000 -0.00005 0.00001 -0.00005 2.99911 D77 1.18855 0.00000 -0.00007 0.00002 -0.00004 1.18851 D78 -1.96598 -0.00000 -0.00006 0.00000 -0.00006 -1.96603 D79 -2.74427 -0.00000 -0.00006 0.00001 -0.00005 -2.74432 D80 0.38439 -0.00000 -0.00005 -0.00001 -0.00006 0.38433 D81 0.01034 0.00000 -0.00002 0.00004 0.00002 0.01035 D82 -3.13917 0.00000 -0.00001 0.00002 0.00001 -3.13917 D83 -3.12630 0.00000 -0.00001 0.00001 -0.00000 -3.12631 D84 0.00737 -0.00000 0.00000 -0.00001 -0.00001 0.00736 D85 -3.01449 -0.00000 -0.00001 -0.00003 -0.00004 -3.01453 D86 0.12795 -0.00000 -0.00001 -0.00003 -0.00004 0.12792 D87 0.13535 -0.00000 -0.00002 -0.00001 -0.00003 0.13532 D88 -3.00539 -0.00000 -0.00002 -0.00001 -0.00003 -3.00541 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D90 0.01734 0.00000 -0.00000 0.00000 -0.00000 0.01734 D91 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D92 -3.12510 0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D93 3.13501 -0.00000 0.00000 -0.00001 -0.00001 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00375 -0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D98 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D99 3.12874 -0.00000 0.00000 0.00000 0.00000 3.12874 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D104 -0.00327 -0.00000 0.00000 -0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13949 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.337732D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606766 5.318324 7.278254 2 9 0 -1.117597 7.949417 3.829994 3 9 0 3.886687 9.618525 3.857992 4 8 0 3.104062 5.630783 4.900766 5 1 0 3.259443 5.388377 3.966182 6 7 0 5.281344 7.428629 0.957506 7 7 0 4.376790 6.028890 2.470990 8 7 0 4.959902 7.077826 3.090281 9 7 0 2.045523 7.545544 8.477226 10 7 0 -0.362097 9.394055 15.463738 11 6 0 4.592473 6.285975 1.193342 12 6 0 5.490529 7.901281 2.173741 13 6 0 4.932920 7.176726 4.541287 14 6 0 3.528663 6.933782 5.059553 15 6 0 2.414494 8.012862 4.918580 16 6 0 1.056019 7.523364 4.579227 17 6 0 0.112335 8.380473 4.146400 18 6 0 0.347013 9.811609 4.260645 19 6 0 1.636158 10.187597 4.203163 20 6 0 2.660908 9.352330 4.356268 21 6 0 3.059324 7.586298 6.291716 22 6 0 2.276038 6.926794 7.357075 23 6 0 0.975869 5.536151 8.857403 24 6 0 1.308868 6.770045 9.345533 25 6 0 0.949588 7.317672 10.667261 26 6 0 0.334740 6.521023 11.642221 27 6 0 -0.006278 7.050471 12.876531 28 6 0 0.270982 8.394650 13.152932 29 6 0 0.889977 9.199508 12.190644 30 6 0 1.225348 8.659694 10.957965 31 6 0 -0.079670 8.948419 14.433048 32 1 0 4.240126 5.626624 0.413512 33 1 0 6.002815 8.815341 2.436796 34 1 0 0.824377 6.471884 4.695403 35 1 0 -0.477005 10.448649 4.576492 36 1 0 3.686045 8.378502 6.689136 37 1 0 0.399224 4.753584 9.328225 38 1 0 0.126122 5.475383 11.443537 39 1 0 -0.481254 6.430792 13.628620 40 1 0 1.102964 10.239303 12.412087 41 1 0 1.704520 9.273198 10.204397 42 1 0 5.314087 8.155723 4.821083 43 1 0 5.575857 6.399921 4.964247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122041 0.000000 3 F 5.948778 5.275373 0.000000 4 O 2.827009 4.934068 4.195469 0.000000 5 H 3.702171 5.073061 4.277767 0.977932 0.000000 6 N 7.609716 7.033410 3.892754 4.849959 4.159669 7 N 5.593544 5.976923 3.879362 2.771667 1.973404 8 N 5.646104 6.184079 2.862921 2.969163 2.552059 9 N 2.567207 5.636064 5.387435 4.192598 5.145531 10 N 9.353617 11.747415 12.361063 11.736816 12.702551 11 C 6.846675 6.505680 4.324857 4.048412 3.204886 12 C 6.914575 6.812696 2.891010 4.276336 3.808580 13 C 4.691263 6.140989 2.742969 2.421546 2.515843 14 C 3.350526 4.912338 2.963069 1.379603 1.912123 15 C 3.671651 3.696581 2.422881 2.479943 2.917006 16 C 3.528494 2.338264 3.594796 2.807086 3.128749 17 C 4.628022 1.341139 3.982673 4.132831 4.346194 18 C 5.557207 2.407966 3.567730 5.048800 5.304143 19 C 5.759069 3.568175 2.346884 4.837969 5.071857 20 C 5.091407 4.064754 1.349693 3.787186 4.027821 21 C 2.868256 4.861954 3.276810 2.400163 3.206090 22 C 1.743937 5.000281 4.699274 2.898055 3.851229 23 C 1.714406 5.956618 7.080447 4.493677 5.400054 24 C 2.543596 6.140019 6.698663 4.927129 5.886525 25 C 3.989316 7.170814 7.764445 6.382775 7.345888 26 C 4.701993 8.073443 9.099729 7.342267 8.292065 27 C 6.078071 9.158765 10.153035 8.677705 9.634408 28 C 6.764609 9.436290 10.048239 9.152243 10.117557 29 C 6.301504 8.688703 8.865040 8.413102 9.369144 30 C 4.985028 7.536701 7.642754 7.028053 7.982737 31 C 8.198337 10.700470 11.314276 10.583348 11.548977 32 H 7.358962 6.765568 5.284376 4.628834 3.693232 33 H 7.415801 7.306921 2.672621 4.961383 4.648569 34 H 2.934954 2.589074 4.469938 2.438563 2.763203 35 H 6.161319 2.685847 4.499684 6.011741 6.319800 36 H 3.746352 5.606584 3.097303 3.329704 4.066610 37 H 2.445295 6.537938 8.108852 5.261941 6.110263 38 H 4.423410 8.101465 9.425920 7.190280 8.107781 39 H 6.776766 9.936007 11.167171 9.469421 10.413556 40 H 7.129242 9.155698 9.017041 9.036747 9.975731 41 H 4.920660 7.095757 6.719968 6.584407 7.511654 42 H 5.275676 6.510866 2.259382 3.356469 3.551144 43 H 4.719976 6.963461 3.799540 2.589474 2.717560 6 7 8 9 10 6 N 0.000000 7 N 2.251248 0.000000 8 N 2.185204 1.350484 0.000000 9 N 8.187209 6.618906 6.142600 0.000000 10 N 15.688916 14.233513 13.667151 7.617413 0.000000 11 C 1.354924 1.320983 2.088160 7.818468 15.422456 12 C 1.321509 2.198777 1.341525 7.192256 14.598138 13 C 3.609479 2.431653 1.454623 4.895376 12.339112 14 C 4.488157 2.870333 2.438694 3.775506 11.377083 15 C 4.924456 3.711799 3.270485 3.608114 10.991701 16 C 5.565898 4.207807 4.201877 4.021692 11.134770 17 C 6.147659 5.150002 5.129442 4.815639 11.372536 18 C 6.398199 5.809555 5.488357 5.079325 11.233275 19 C 5.606565 5.273171 4.685771 5.041393 11.463999 20 C 4.703073 4.188530 3.472962 4.541527 11.511567 21 C 5.780660 4.331187 3.757649 2.409545 9.954903 22 C 7.087890 5.393813 5.042962 1.300280 8.874972 23 C 9.193854 7.252263 7.176975 2.307889 7.766418 24 C 9.304477 7.564444 7.249342 1.377685 6.863671 25 C 10.632768 8.976945 8.576174 2.459523 5.388699 26 C 11.809139 10.034533 9.738472 3.740804 4.831551 27 C 13.044735 11.337116 10.974260 4.879433 3.508937 28 C 13.219884 11.685820 11.179309 5.072692 2.596040 29 C 12.190304 10.801961 10.192273 4.226151 3.509798 30 C 10.861667 9.427697 8.851534 2.840437 4.833348 31 C 14.582197 13.094828 12.552082 6.477370 1.157876 32 H 2.151113 2.100883 3.128763 8.574498 16.182808 33 H 2.152159 3.226365 2.129241 7.332076 14.510281 34 H 5.895065 4.214723 4.477292 4.116568 11.220689 35 H 7.441517 6.893964 6.567436 5.477855 10.938807 36 H 6.024850 4.877557 4.033141 2.565618 9.716606 37 H 10.052855 8.029266 8.069314 3.351051 7.730336 38 H 11.846870 9.943901 9.783156 4.094957 5.635278 39 H 13.955656 12.175994 11.877770 5.845009 3.487519 40 H 12.512641 11.281442 10.571990 4.860852 3.489043 41 H 10.084697 8.801827 8.125750 2.466615 5.652095 42 H 3.931534 3.305281 2.069537 4.941985 12.125124 43 H 4.147161 2.791372 2.085834 5.110453 12.428333 11 12 13 14 15 11 C 0.000000 12 C 2.092104 0.000000 13 C 3.481103 2.537949 0.000000 14 C 4.061888 3.621172 1.516430 0.000000 15 C 4.647917 4.124147 2.680288 1.557453 0.000000 16 C 5.049937 5.059058 3.892552 2.586946 1.483315 17 C 5.760131 5.748564 4.984274 3.820741 2.455878 18 C 6.313666 5.870288 5.296406 4.363833 2.818306 19 C 5.746432 4.919550 4.477535 3.860349 2.418079 20 C 4.810154 3.856906 3.151115 2.664017 1.473462 21 C 5.480402 4.792462 2.596558 1.471150 1.575837 22 C 6.615748 6.176531 3.879452 2.616816 2.673007 23 C 8.507637 8.405196 6.081002 4.784745 4.870118 24 C 8.801967 8.378579 6.031577 4.829485 4.729156 25 C 10.202458 9.648867 7.308512 6.184285 5.972986 26 C 11.285505 10.869195 8.485073 7.328235 7.194324 27 C 12.578946 12.061861 9.689577 8.579893 8.373489 28 C 12.890058 12.166747 9.868001 8.845870 8.517333 29 C 11.964022 11.099046 8.885364 7.934018 7.524307 30 C 10.598110 9.794364 7.557714 6.563177 6.189235 31 C 14.290114 13.506081 11.229955 10.244083 9.880345 32 H 1.080290 3.136236 4.463329 4.878579 5.415044 33 H 3.151656 1.080342 2.873781 4.067008 4.436133 34 H 5.147576 5.493171 4.171412 2.767511 2.225510 35 H 7.380594 6.919087 6.322500 5.350983 3.796163 36 H 5.950129 4.885969 2.759025 2.183467 2.210294 37 H 9.279433 9.328238 7.024300 5.724352 5.842017 38 H 11.210346 10.981392 8.581429 7.379666 7.365494 39 H 13.431300 13.001492 10.604212 9.474246 9.314134 40 H 12.396198 11.381600 9.273480 8.418447 7.926525 41 H 9.922848 8.983734 6.847524 5.938837 5.480180 42 H 4.144538 2.665388 1.087203 2.176637 2.904747 43 H 3.898686 3.169903 1.093475 2.117804 3.549349 16 17 18 19 20 16 C 0.000000 17 C 1.346297 0.000000 18 C 2.416661 1.454743 0.000000 19 C 2.752476 2.364521 1.344086 0.000000 20 C 2.443460 2.735649 2.360972 1.330873 0.000000 21 C 2.636249 3.730662 4.053873 3.626873 2.650200 22 C 3.092050 4.135604 4.650932 4.581423 3.877653 23 C 4.717862 5.570404 6.309134 6.613159 6.137002 24 C 4.832090 5.572805 6.002696 6.183102 5.778319 25 C 6.092437 6.659742 6.901271 7.105801 6.848144 26 C 7.170133 7.726212 8.081817 8.395060 8.155517 27 C 8.378386 8.831657 9.054402 9.368376 9.219941 28 C 8.653545 9.007941 9.004795 9.229125 9.165708 29 C 7.795556 8.123140 7.972099 8.082881 8.033492 30 C 6.481374 6.907545 6.852188 6.937623 6.791390 31 C 10.020896 10.304104 10.217873 10.446539 10.450618 32 H 5.575782 6.209412 6.889910 6.476463 5.649791 33 H 5.543466 6.148952 6.025535 4.906204 3.891154 34 H 1.082943 2.109768 3.401567 3.835077 3.432904 35 H 3.302645 2.193092 1.088387 2.161708 3.331203 36 H 3.478507 4.385991 4.370411 3.695257 2.727915 37 H 5.536789 6.331503 7.160077 7.571312 7.140310 38 H 7.223412 7.854168 8.393187 8.769732 8.466714 39 H 9.243832 9.698768 9.993743 10.365147 10.216902 40 H 8.290490 8.529841 8.197585 8.226385 8.252886 41 H 5.926636 6.327033 6.120531 6.070883 5.926344 42 H 4.311557 5.250137 5.265726 4.247058 2.947420 43 H 4.673254 5.868691 6.282951 5.517877 4.193243 21 22 23 24 25 21 C 0.000000 22 C 1.477658 0.000000 23 C 3.889297 2.423904 0.000000 24 C 3.613332 2.216744 1.368084 0.000000 25 C 4.865032 3.587420 2.539703 1.475107 0.000000 26 C 6.098039 4.721839 3.022620 2.507132 1.401155 27 C 7.283188 5.973999 4.405811 3.778385 2.421973 28 C 7.450139 6.306093 5.207634 4.267650 2.792660 29 C 6.488904 5.518132 4.953590 3.764627 2.421891 30 C 5.127332 4.131985 3.772416 2.485495 1.400563 31 C 8.831192 7.726948 6.621598 5.705800 4.230823 32 H 6.307764 7.332199 9.053333 9.469989 10.900763 33 H 5.003508 6.454814 8.789053 8.599246 9.773365 34 H 2.963971 3.065740 4.268581 4.684800 6.032754 35 H 4.862167 5.264441 6.676052 6.282135 6.995402 36 H 1.085500 2.131131 4.486133 3.910825 4.943585 37 H 4.931611 3.482916 1.080095 2.212209 2.944565 38 H 6.292925 4.840238 2.722840 2.734348 2.162112 39 H 8.228065 6.868840 5.068344 4.654510 3.406393 40 H 6.951599 6.156457 5.896742 4.634857 3.406445 41 H 4.471041 3.733563 4.038668 2.675810 2.146682 42 H 2.751538 4.143823 6.478747 6.199398 7.343635 43 H 3.082629 4.109992 6.087910 6.126978 7.400608 26 27 28 29 30 26 C 0.000000 27 C 1.385688 0.000000 28 C 2.407653 1.400032 0.000000 29 C 2.789864 2.427360 1.398910 0.000000 30 C 2.415637 2.790591 2.408100 1.386856 0.000000 31 C 3.721922 2.455675 1.438163 2.455939 3.723256 32 H 11.922076 13.243343 13.627505 12.754992 11.378659 33 H 11.051282 12.174237 12.160036 11.019358 9.770299 34 H 6.964226 8.243519 8.690977 7.976395 6.645824 35 H 8.124635 8.981083 8.850634 7.836090 6.842628 36 H 6.262150 7.326717 7.310512 6.225644 4.935281 37 H 2.912486 4.246245 5.282253 5.310416 4.312334 38 H 1.084601 2.133518 3.386020 3.874371 3.403515 39 H 2.149365 1.084086 2.156126 3.407908 3.874648 40 H 3.874076 3.408046 2.154945 1.084239 2.150491 41 H 3.393833 3.873970 3.394221 2.148042 1.083447 42 H 8.601980 9.716899 9.742161 8.658676 7.391421 43 H 8.489954 9.705035 9.958675 9.056267 7.743266 31 32 33 34 35 31 C 0.000000 32 H 15.041355 0.000000 33 H 13.450814 4.167573 0.000000 34 H 10.088224 5.542237 6.116316 0.000000 35 H 9.977989 7.926768 7.016699 4.185976 0.000000 36 H 8.629808 6.874830 4.862165 3.974834 5.106834 37 H 6.624591 9.746119 9.766775 4.959471 7.468634 38 H 4.587102 11.773248 11.261094 6.856960 8.500202 39 H 2.673354 14.056215 13.152420 9.028219 9.903748 40 H 2.673815 13.231946 11.204582 8.591757 7.996042 41 H 4.601120 10.751197 8.889354 6.242679 6.149313 42 H 11.050378 5.193882 2.567931 4.796729 6.233304 43 H 11.319807 4.805346 3.522010 4.759624 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559497 0.000000 38 H 6.611012 2.251694 0.000000 39 H 8.325647 4.699113 2.460954 0.000000 40 H 6.548821 6.332343 4.958552 4.300518 0.000000 41 H 4.133278 4.785226 4.295370 4.958042 2.483772 42 H 2.487926 7.486305 8.829275 10.683355 8.927386 43 H 3.234411 6.967945 8.516783 10.571704 9.498313 41 42 43 41 H 0.000000 42 H 6.577066 0.000000 43 H 7.120544 1.780971 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637216 0.0618057 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5468121819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000022 0.000014 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 -0.000001753 -0.000001360 2 9 -0.000001811 -0.000000790 0.000000561 3 9 -0.000002401 0.000001698 0.000001304 4 8 0.000000918 0.000001003 -0.000003958 5 1 -0.000000129 0.000000148 0.000000489 6 7 0.000004182 0.000002122 -0.000004455 7 7 -0.000000823 0.000003560 0.000000476 8 7 0.000001612 -0.000000569 -0.000001030 9 7 -0.000001114 -0.000001238 0.000000420 10 7 0.000002865 -0.000004315 0.000000657 11 6 -0.000002314 0.000003312 0.000002847 12 6 -0.000005622 0.000001948 0.000002554 13 6 -0.000001664 0.000000609 -0.000000200 14 6 0.000002178 0.000004504 -0.000001546 15 6 -0.000001509 -0.000001710 -0.000001150 16 6 -0.000002603 0.000001997 -0.000000177 17 6 0.000002523 0.000002129 0.000000506 18 6 -0.000000707 -0.000002054 0.000000673 19 6 -0.000000485 0.000004339 -0.000000307 20 6 0.000001340 0.000000822 0.000001339 21 6 0.000000106 -0.000000532 0.000003132 22 6 0.000000510 -0.000000672 0.000000869 23 6 0.000002845 0.000001077 -0.000001985 24 6 0.000000469 0.000000021 -0.000000262 25 6 0.000000682 0.000000403 0.000000504 26 6 0.000001612 -0.000001003 -0.000003094 27 6 0.000000814 0.000000596 0.000002116 28 6 0.000002618 -0.000005269 -0.000001458 29 6 -0.000000628 -0.000001840 0.000003400 30 6 -0.000000500 -0.000006471 -0.000001520 31 6 -0.000004636 -0.000001225 0.000002663 32 1 0.000000174 0.000002998 -0.000001837 33 1 -0.000000840 0.000002976 0.000000085 34 1 0.000000127 0.000000101 -0.000000666 35 1 -0.000000048 0.000000877 0.000002061 36 1 -0.000000046 0.000001356 -0.000000141 37 1 0.000000711 -0.000001607 -0.000001138 38 1 0.000000672 -0.000002443 -0.000000587 39 1 0.000000865 -0.000002863 -0.000000155 40 1 0.000000032 -0.000002565 0.000001189 41 1 0.000000349 -0.000000975 -0.000000045 42 1 -0.000000294 0.000001188 0.000000135 43 1 0.000000996 0.000000109 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006471 RMS 0.000001998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004011 RMS 0.000000930 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.89D-10 DEPred=-1.34D-09 R= 7.39D-01 Trust test= 7.39D-01 RLast= 3.85D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00207 0.00235 0.00881 0.01027 0.01097 Eigenvalues --- 0.01272 0.01454 0.01514 0.01683 0.01768 Eigenvalues --- 0.01789 0.01863 0.01874 0.01997 0.02091 Eigenvalues --- 0.02095 0.02145 0.02152 0.02182 0.02183 Eigenvalues --- 0.02206 0.02213 0.02215 0.02257 0.02341 Eigenvalues --- 0.02400 0.02447 0.02470 0.02523 0.02541 Eigenvalues --- 0.02590 0.02903 0.03330 0.04367 0.04431 Eigenvalues --- 0.04810 0.05752 0.05869 0.06526 0.06923 Eigenvalues --- 0.08409 0.08693 0.09234 0.10233 0.12404 Eigenvalues --- 0.12909 0.14802 0.15804 0.15810 0.15986 Eigenvalues --- 0.16000 0.16001 0.16008 0.16056 0.16092 Eigenvalues --- 0.16330 0.16795 0.17731 0.20417 0.20885 Eigenvalues --- 0.21994 0.22277 0.22776 0.22892 0.23575 Eigenvalues --- 0.23757 0.24002 0.24315 0.24624 0.24769 Eigenvalues --- 0.25003 0.25218 0.26022 0.26344 0.27806 Eigenvalues --- 0.29579 0.29966 0.31024 0.31351 0.32619 Eigenvalues --- 0.33296 0.33691 0.34431 0.34545 0.34890 Eigenvalues --- 0.34983 0.35109 0.35223 0.35301 0.35381 Eigenvalues --- 0.35419 0.35443 0.35591 0.35675 0.35830 Eigenvalues --- 0.35955 0.36003 0.36856 0.40338 0.41949 Eigenvalues --- 0.42474 0.42948 0.44063 0.45751 0.46456 Eigenvalues --- 0.46743 0.47601 0.48055 0.48786 0.50000 Eigenvalues --- 0.50597 0.51413 0.51939 0.53366 0.53917 Eigenvalues --- 0.55202 0.56727 0.58002 0.59081 0.61765 Eigenvalues --- 0.64329 0.66614 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.93447214D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06546594D-03 Quartic linear search produced a step of -0.18318. Iteration 1 RMS(Cart)= 0.00005073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29557 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00001 -0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 0.00000 2.60707 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 0.00000 -0.00000 2.45717 R14 2.60345 -0.00000 -0.00000 -0.00000 -0.00000 2.60345 R15 2.18807 -0.00000 -0.00000 0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86564 -0.00000 -0.00000 0.00000 -0.00000 2.86564 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05451 R20 2.06637 0.00000 0.00000 -0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00001 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80306 0.00000 0.00000 -0.00001 -0.00001 2.80305 R24 2.78444 0.00000 0.00000 -0.00001 -0.00001 2.78443 R25 2.97790 0.00000 -0.00001 0.00002 0.00001 2.97791 R26 2.54413 -0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74907 -0.00000 -0.00000 -0.00001 -0.00001 2.74906 R29 2.53995 0.00000 -0.00000 0.00001 0.00001 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 -0.00000 0.00001 0.00001 2.51499 R32 2.79237 -0.00000 0.00000 -0.00000 -0.00000 2.79237 R33 2.05130 0.00000 0.00000 -0.00000 0.00000 2.05130 R34 2.58530 -0.00000 -0.00000 0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78755 -0.00000 -0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 -0.00000 -0.00000 -0.00000 2.64780 R38 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R39 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R40 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R44 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87047 0.00000 0.00000 0.00001 0.00001 1.87048 A3 1.79457 -0.00000 0.00000 -0.00001 -0.00001 1.79457 A4 1.79453 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91160 0.00000 0.00000 -0.00000 -0.00000 1.91160 A6 2.09697 -0.00000 0.00000 -0.00001 -0.00001 2.09696 A7 2.27459 -0.00000 -0.00000 0.00001 0.00001 2.27460 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99927 0.00000 -0.00000 0.00001 0.00001 1.99928 A10 2.15904 -0.00000 -0.00000 -0.00001 -0.00001 2.15904 A11 2.12487 0.00000 0.00000 -0.00000 0.00000 2.12487 A12 1.92477 0.00000 -0.00000 0.00001 0.00000 1.92478 A13 2.21651 -0.00000 -0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00001 -0.00000 2.14188 A15 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A16 1.88750 0.00000 -0.00000 0.00001 0.00001 1.88750 A17 1.90354 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97902 -0.00000 -0.00000 -0.00000 -0.00000 1.97902 A22 2.00842 0.00000 -0.00000 -0.00001 -0.00001 2.00841 A23 2.00108 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11826 0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10670 -0.00000 -0.00000 0.00001 0.00001 2.10671 A26 2.03447 0.00000 -0.00000 0.00000 -0.00000 2.03447 A27 2.14689 -0.00000 -0.00000 0.00001 0.00000 2.14689 A28 1.94534 -0.00000 -0.00000 0.00000 0.00000 1.94534 A29 2.07691 0.00000 0.00000 0.00000 0.00001 2.07692 A30 2.10619 -0.00000 0.00000 -0.00002 -0.00001 2.10618 A31 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 -0.00000 0.00000 -0.00000 0.00000 2.08492 A33 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A34 2.11070 -0.00000 -0.00000 -0.00000 -0.00000 2.11069 A35 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A36 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A37 2.01149 0.00000 -0.00001 0.00002 0.00002 2.01150 A38 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06742 A39 2.18320 -0.00000 -0.00000 -0.00001 -0.00001 2.18319 A40 2.16280 -0.00000 0.00001 -0.00004 -0.00003 2.16277 A41 2.06242 0.00000 0.00000 -0.00001 -0.00001 2.06241 A42 2.13299 -0.00000 0.00000 -0.00001 -0.00001 2.13298 A43 2.07793 0.00000 -0.00001 0.00003 0.00002 2.07795 A44 2.18341 0.00000 -0.00000 0.00001 0.00001 2.18342 A45 2.03325 -0.00000 -0.00000 0.00000 -0.00000 2.03325 A46 2.13192 -0.00000 -0.00000 0.00000 0.00000 2.13193 A47 1.93663 0.00000 0.00000 -0.00001 -0.00001 1.93662 A48 1.94745 -0.00000 0.00000 -0.00000 -0.00000 1.94745 A49 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A50 2.19259 0.00000 0.00000 0.00000 0.00000 2.19259 A51 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A52 1.93229 0.00000 -0.00000 0.00000 0.00000 1.93229 A53 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A54 2.24963 -0.00000 0.00000 -0.00000 -0.00000 2.24963 A55 1.99650 -0.00000 -0.00000 -0.00000 -0.00000 1.99650 A56 2.07829 -0.00000 -0.00000 -0.00000 -0.00000 2.07829 A57 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A58 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A59 2.08720 -0.00000 -0.00000 -0.00000 -0.00000 2.08720 A60 2.07919 -0.00000 -0.00000 -0.00000 -0.00000 2.07919 A61 2.10664 0.00000 0.00000 0.00000 0.00000 2.10664 A62 2.10027 -0.00000 -0.00000 0.00000 0.00000 2.10027 A63 2.07624 -0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 0.00000 0.00000 -0.00000 0.00000 2.08744 A65 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A66 2.09280 -0.00000 -0.00000 0.00000 0.00000 2.09280 A67 2.09927 -0.00000 -0.00000 0.00000 0.00000 2.09927 A68 2.09109 0.00000 0.00000 -0.00000 -0.00000 2.09109 A69 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A70 2.08802 0.00000 0.00000 -0.00000 -0.00000 2.08802 A71 2.09231 -0.00000 -0.00000 0.00000 0.00000 2.09231 A72 2.10286 0.00000 -0.00000 0.00000 0.00000 2.10286 A73 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A74 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A75 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A76 3.14138 0.00000 -0.00000 0.00001 0.00001 3.14139 A77 3.14156 0.00000 0.00001 0.00009 0.00010 3.14166 D1 0.00952 -0.00000 -0.00000 -0.00001 -0.00001 0.00951 D2 3.13884 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 0.00002 -0.00010 -0.00007 -2.99076 D22 1.21517 0.00000 0.00002 -0.00010 -0.00008 1.21509 D23 2.29453 -0.00000 0.00001 -0.00010 -0.00009 2.29444 D24 0.14276 -0.00000 0.00001 -0.00011 -0.00010 0.14266 D25 -1.93457 -0.00000 0.00001 -0.00011 -0.00010 -1.93467 D26 -0.00541 0.00000 0.00000 0.00000 0.00001 -0.00541 D27 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D28 -0.00325 -0.00000 -0.00000 0.00000 0.00000 -0.00325 D29 -3.13755 -0.00000 -0.00000 -0.00000 -0.00000 -3.13756 D30 1.20093 -0.00000 -0.00000 0.00001 0.00001 1.20094 D31 -1.30460 0.00000 -0.00001 0.00003 0.00002 -1.30458 D32 -2.60806 -0.00000 -0.00000 0.00001 0.00001 -2.60805 D33 -2.97426 -0.00000 -0.00001 0.00002 0.00002 -2.97425 D34 0.80339 0.00000 -0.00001 0.00004 0.00003 0.80342 D35 -0.50007 -0.00000 -0.00000 0.00002 0.00002 -0.50005 D36 -0.87135 0.00000 -0.00000 0.00002 0.00002 -0.87133 D37 2.90631 0.00000 -0.00001 0.00004 0.00003 2.90634 D38 1.60285 0.00000 -0.00000 0.00002 0.00002 1.60287 D39 -0.04205 0.00000 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-0.00003 -0.12956 D76 2.99911 0.00000 0.00001 -0.00003 -0.00002 2.99909 D77 1.18851 0.00000 0.00001 -0.00003 -0.00002 1.18848 D78 -1.96603 0.00000 0.00001 -0.00003 -0.00002 -1.96605 D79 -2.74432 -0.00000 0.00001 -0.00004 -0.00004 -2.74435 D80 0.38433 -0.00000 0.00001 -0.00004 -0.00003 0.38430 D81 0.01035 -0.00000 -0.00000 -0.00001 -0.00001 0.01034 D82 -3.13917 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12631 -0.00000 0.00000 -0.00001 -0.00001 -3.12631 D84 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D85 -3.01453 0.00000 0.00001 -0.00003 -0.00002 -3.01455 D86 0.12792 -0.00000 0.00001 -0.00003 -0.00002 0.12790 D87 0.13532 -0.00000 0.00001 -0.00003 -0.00003 0.13530 D88 -3.00541 -0.00000 0.00000 -0.00003 -0.00003 -3.00544 D89 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D90 0.01734 -0.00000 0.00000 -0.00000 -0.00000 0.01734 D91 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00726 D92 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D96 3.13724 -0.00000 -0.00000 0.00000 0.00000 3.13724 D97 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D98 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D99 3.12874 -0.00000 -0.00000 0.00000 0.00000 3.12874 D100 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 -0.00000 -0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.686694D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606710 5.318335 7.278240 2 9 0 -1.117583 7.949386 3.829912 3 9 0 3.886699 9.618552 3.858078 4 8 0 3.104059 5.630784 4.900766 5 1 0 3.259489 5.388351 3.966199 6 7 0 5.281331 7.428655 0.957522 7 7 0 4.376855 6.028865 2.471012 8 7 0 4.959904 7.077837 3.090300 9 7 0 2.045504 7.545544 8.477224 10 7 0 -0.361954 9.394040 15.463791 11 6 0 4.592520 6.285965 1.193364 12 6 0 5.490455 7.901336 2.173756 13 6 0 4.932919 7.176724 4.541305 14 6 0 3.528658 6.933782 5.059559 15 6 0 2.414482 8.012856 4.918565 16 6 0 1.056020 7.523350 4.579186 17 6 0 0.112342 8.380452 4.146332 18 6 0 0.347008 9.811587 4.260583 19 6 0 1.636150 10.187606 4.203138 20 6 0 2.660894 9.352333 4.356279 21 6 0 3.059300 7.586296 6.291714 22 6 0 2.276008 6.926796 7.357069 23 6 0 0.975834 5.536161 8.857395 24 6 0 1.308844 6.770050 9.345530 25 6 0 0.949579 7.317675 10.667262 26 6 0 0.334703 6.521037 11.642213 27 6 0 -0.006297 7.050484 12.876531 28 6 0 0.271008 8.394650 13.152945 29 6 0 0.890030 9.199497 12.190666 30 6 0 1.225383 8.659683 10.957981 31 6 0 -0.079629 8.948419 14.433067 32 1 0 4.240224 5.626586 0.413535 33 1 0 6.002675 8.815433 2.436812 34 1 0 0.824382 6.471868 4.695360 35 1 0 -0.477029 10.448615 4.576404 36 1 0 3.686007 8.378511 6.689135 37 1 0 0.399189 4.753595 9.328220 38 1 0 0.126049 5.475407 11.443521 39 1 0 -0.481294 6.430813 13.628612 40 1 0 1.103054 10.239282 12.412120 41 1 0 1.704576 9.273179 10.204419 42 1 0 5.314093 8.155713 4.821117 43 1 0 5.575846 6.399907 4.964256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122028 0.000000 3 F 5.948758 5.275390 0.000000 4 O 2.827023 4.934056 4.195476 0.000000 5 H 3.702188 5.073089 4.277813 0.977930 0.000000 6 N 7.609716 7.033341 3.892798 4.849952 4.159667 7 N 5.593568 5.976944 3.879441 2.771676 1.973411 8 N 5.646114 6.184050 2.862951 2.969160 2.552053 9 N 2.567209 5.636108 5.387380 4.192600 5.145540 10 N 9.353623 11.747559 12.360988 11.736815 12.702559 11 C 6.846684 6.505661 4.324930 4.048408 3.204886 12 C 6.914559 6.812586 2.890987 4.276316 3.808564 13 C 4.691278 6.140981 2.742973 2.421543 2.515828 14 C 3.350536 4.912335 2.963063 1.379603 1.912131 15 C 3.671649 3.696576 2.422873 2.479941 2.917031 16 C 3.528490 2.338262 3.594804 2.807078 3.128778 17 C 4.628017 1.341139 3.982682 4.132822 4.346223 18 C 5.557195 2.407964 3.567728 5.048790 5.304170 19 C 5.759073 3.568189 2.346883 4.837983 5.071905 20 C 5.091394 4.064752 1.349694 3.787187 4.027857 21 C 2.868257 4.861960 3.276772 2.400160 3.206097 22 C 1.743938 5.000299 4.699236 2.898058 3.851240 23 C 1.714405 5.956646 7.080411 4.493685 5.400067 24 C 2.543598 6.140067 6.698614 4.927134 5.886536 25 C 3.989317 7.170884 7.764387 6.382779 7.345898 26 C 4.701995 8.073498 9.099672 7.342275 8.292077 27 C 6.078074 9.158837 10.152974 8.677712 9.634420 28 C 6.764612 9.436387 10.048170 9.152245 10.117567 29 C 6.301506 8.688814 8.864967 8.413102 9.369153 30 C 4.985029 7.536802 7.642686 7.028051 7.982745 31 C 8.198341 10.700575 11.314204 10.583352 11.548987 32 H 7.358980 6.765584 5.284472 4.628837 3.693240 33 H 7.415768 7.306766 2.672518 4.961354 4.648546 34 H 2.934952 2.589071 4.469949 2.438553 2.763228 35 H 6.161304 2.685834 4.499680 6.011731 6.319826 36 H 3.746358 5.606584 3.097235 3.329705 4.066615 37 H 2.445293 6.537971 8.108821 5.261951 6.110278 38 H 4.423414 8.101496 9.425873 7.190294 8.107796 39 H 6.776769 9.936069 11.167112 9.469430 10.413568 40 H 7.129243 9.155826 9.016963 9.036742 9.975737 41 H 4.920660 7.095869 6.719895 6.584401 7.511660 42 H 5.275686 6.510876 2.259379 3.356466 3.551137 43 H 4.719996 6.963449 3.799543 2.589462 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185207 1.350484 0.000000 9 N 8.187195 6.618920 6.142591 0.000000 10 N 15.688890 14.233518 13.667123 7.617409 0.000000 11 C 1.354926 1.320982 2.088157 7.818468 15.422452 12 C 1.321509 2.198776 1.341525 7.192217 14.598078 13 C 3.609483 2.431646 1.454621 4.895370 12.339079 14 C 4.488149 2.870347 2.438689 3.775503 11.377072 15 C 4.924427 3.711826 3.270473 3.608126 10.991726 16 C 5.565849 4.207830 4.201854 4.021724 11.134844 17 C 6.147592 5.150023 5.129412 4.815683 11.372651 18 C 6.398134 5.809580 5.488329 5.079360 11.233381 19 C 5.606530 5.273220 4.685767 5.041416 11.464051 20 C 4.703061 4.188579 3.472964 4.541516 11.511566 21 C 5.780647 4.331202 3.757643 2.409542 9.954894 22 C 7.087880 5.393830 5.042959 1.300280 8.874969 23 C 9.193848 7.252282 7.176975 2.307887 7.766426 24 C 9.304467 7.564460 7.249336 1.377685 6.863673 25 C 10.632754 8.976958 8.576164 2.459521 5.388701 26 C 11.809130 10.034549 9.738467 3.740804 4.831556 27 C 13.044723 11.337132 10.974252 4.879434 3.508941 28 C 13.219866 11.685830 11.179292 5.072691 2.596041 29 C 12.190280 10.801969 10.192251 4.226149 3.509795 30 C 10.861645 9.427705 8.851513 2.840433 4.833347 31 C 14.582177 13.094839 12.552065 6.477370 1.157876 32 H 2.151111 2.100882 3.128760 8.574513 16.182829 33 H 2.152159 3.226363 2.129238 7.332011 14.510185 34 H 5.895021 4.214741 4.477271 4.116602 11.220766 35 H 7.441451 6.893988 6.567412 5.477900 10.938947 36 H 6.024839 4.877568 4.033135 2.565608 9.716577 37 H 10.052853 8.029287 8.069317 3.351049 7.730349 38 H 11.846869 9.943922 9.783161 4.094960 5.635282 39 H 13.955647 12.176010 11.877765 5.845010 3.487526 40 H 12.512612 11.281446 10.571961 4.860848 3.489037 41 H 10.084670 8.801832 8.125724 2.466609 5.652092 42 H 3.931546 3.305282 2.069539 4.941973 12.125077 43 H 4.147166 2.791329 2.085830 5.110454 12.428296 11 12 13 14 15 11 C 0.000000 12 C 2.092100 0.000000 13 C 3.481096 2.537952 0.000000 14 C 4.061888 3.621143 1.516429 0.000000 15 C 4.647916 4.124079 2.680292 1.557456 0.000000 16 C 5.049925 5.058971 3.892548 2.586945 1.483311 17 C 5.760112 5.748453 4.984268 3.820739 2.455874 18 C 6.313653 5.870175 5.296403 4.363830 2.818300 19 C 5.746448 4.919460 4.477550 3.860364 2.418093 20 C 4.810179 3.856840 3.151127 2.664020 1.473459 21 C 5.480401 4.792426 2.596561 1.471148 1.575843 22 C 6.615750 6.176499 3.879454 2.616817 2.673014 23 C 8.507643 8.405170 6.081003 4.784747 4.870124 24 C 8.801970 8.378546 6.031573 4.829485 4.729167 25 C 10.202460 9.648827 7.308503 6.184283 5.973001 26 C 11.285509 10.869163 8.485070 7.328236 7.194335 27 C 12.578950 12.061825 9.689570 8.579893 8.373502 28 C 12.890058 12.166700 9.867984 8.845864 8.517351 29 C 11.964019 11.098992 8.885340 7.934009 7.524328 30 C 10.598108 9.794312 7.557692 6.563169 6.189255 31 C 14.290114 13.506033 11.229937 10.244078 9.880365 32 H 1.080290 3.136231 4.463321 4.878589 5.415064 33 H 3.151652 1.080342 2.873784 4.066961 4.436029 34 H 5.147562 5.493096 4.171406 2.767510 2.225507 35 H 7.380579 6.918975 6.322503 5.350983 3.796160 36 H 5.950127 4.885937 2.759031 2.183465 2.210294 37 H 9.279443 9.328216 7.024301 5.724356 5.842024 38 H 11.210356 10.981372 8.581437 7.379673 7.365502 39 H 13.431305 13.001460 10.604208 9.474247 9.314145 40 H 12.396192 11.381537 9.273449 8.418434 7.926549 41 H 9.922841 8.983674 6.847494 5.938824 5.480204 42 H 4.144540 2.665395 1.087202 2.176638 2.904764 43 H 3.898659 3.169933 1.093475 2.117803 3.549355 16 17 18 19 20 16 C 0.000000 17 C 1.346297 0.000000 18 C 2.416657 1.454740 0.000000 19 C 2.752495 2.364535 1.344090 0.000000 20 C 2.443458 2.735644 2.360962 1.330877 0.000000 21 C 2.636256 3.730671 4.053879 3.626888 2.650192 22 C 3.092067 4.135625 4.650944 4.581439 3.877642 23 C 4.717883 5.570433 6.309150 6.613174 6.136989 24 C 4.832123 5.572851 6.002729 6.183124 5.778308 25 C 6.092479 6.659804 6.901321 7.105828 6.848134 26 C 7.170166 7.726261 8.081852 8.395078 8.155503 27 C 8.378427 8.831718 9.054450 9.368400 9.219929 28 C 8.653598 9.008022 9.004865 9.229158 9.165699 29 C 7.795617 8.123234 7.972186 8.082924 8.033488 30 C 6.481432 6.907632 6.852267 6.937664 6.791385 31 C 10.020952 10.304191 10.217950 10.446575 10.450610 32 H 5.575797 6.209425 6.889930 6.476511 5.649841 33 H 5.543342 6.148795 6.025365 4.906047 3.891030 34 H 1.082943 2.109769 3.401564 3.835096 3.432904 35 H 3.302639 2.193085 1.088387 2.161708 3.331194 36 H 3.478508 4.385993 4.370410 3.695257 2.727893 37 H 5.536812 6.331534 7.160094 7.571328 7.140300 38 H 7.223435 7.854199 8.393204 8.769742 8.466699 39 H 9.243867 9.698821 9.993783 10.365165 10.216887 40 H 8.290558 8.529947 8.197688 8.226436 8.252885 41 H 5.926700 6.327131 6.120626 6.070934 5.926344 42 H 4.311566 5.250148 5.265743 4.247087 2.947446 43 H 4.673247 5.868683 6.282950 5.517896 4.193257 21 22 23 24 25 21 C 0.000000 22 C 1.477657 0.000000 23 C 3.889293 2.423901 0.000000 24 C 3.613329 2.216744 1.368084 0.000000 25 C 4.865028 3.587419 2.539705 1.475107 0.000000 26 C 6.098036 4.721839 3.022622 2.507132 1.401154 27 C 7.283185 5.973999 4.405815 3.778386 2.421974 28 C 7.450134 6.306092 5.207638 4.267650 2.792661 29 C 6.488897 5.518130 4.953594 3.764627 2.421892 30 C 5.127324 4.131982 3.772417 2.485493 1.400561 31 C 8.831188 7.726948 6.621603 5.705802 4.230825 32 H 6.307776 7.332213 9.053352 9.470007 10.900782 33 H 5.003449 6.454760 8.789006 8.599187 9.773298 34 H 2.963976 3.065758 4.268609 4.684837 6.032800 35 H 4.862179 5.264458 6.676069 6.282177 6.995467 36 H 1.085500 2.131129 4.486128 3.910816 4.943573 37 H 4.931608 3.482913 1.080095 2.212208 2.944566 38 H 6.292927 4.840242 2.722843 2.734350 2.162113 39 H 8.228063 6.868840 5.068347 4.654511 3.406393 40 H 6.951590 6.156454 5.896745 4.634856 3.406446 41 H 4.471030 3.733557 4.038668 2.675808 2.146681 42 H 2.751542 4.143822 6.478741 6.199387 7.343617 43 H 3.082640 4.110000 6.087914 6.126980 7.400603 26 27 28 29 30 26 C 0.000000 27 C 1.385689 0.000000 28 C 2.407653 1.400031 0.000000 29 C 2.789863 2.427359 1.398910 0.000000 30 C 2.415635 2.790590 2.408100 1.386857 0.000000 31 C 3.721924 2.455675 1.438165 2.455940 3.723258 32 H 11.922095 13.243363 13.627524 12.755011 11.378676 33 H 11.051225 12.174173 12.159958 11.019269 9.770214 34 H 6.964264 8.243566 8.691033 7.976458 6.645883 35 H 8.124681 8.981146 8.850728 7.836206 6.842734 36 H 6.262143 7.326707 7.310494 6.225620 4.935258 37 H 2.912486 4.246248 5.282257 5.310421 4.312336 38 H 1.084601 2.133518 3.386020 3.874370 3.403513 39 H 2.149365 1.084086 2.156125 3.407908 3.874646 40 H 3.874076 3.408045 2.154945 1.084238 2.150492 41 H 3.393831 3.873969 3.394221 2.148043 1.083447 42 H 8.601968 9.716881 9.742134 8.658641 7.391389 43 H 8.489957 9.705033 9.958662 9.056245 7.743246 31 32 33 34 35 31 C 0.000000 32 H 15.041375 0.000000 33 H 13.450733 4.167568 0.000000 34 H 10.088284 5.542247 6.116212 0.000000 35 H 9.978092 7.926785 7.016531 4.185969 0.000000 36 H 8.629791 6.874838 4.862108 3.974836 5.106842 37 H 6.624596 9.746141 9.766733 4.959500 7.468652 38 H 4.587102 11.773269 11.261052 6.856988 8.500223 39 H 2.673354 14.056236 13.152363 9.028260 9.903799 40 H 2.673816 13.231963 11.204481 8.591824 7.996182 41 H 4.601121 10.751212 8.889258 6.242741 6.149440 42 H 11.050349 5.193886 2.567933 4.796734 6.233328 43 H 11.319792 4.805307 3.522062 4.759611 7.292446 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611014 2.251692 0.000000 39 H 8.325639 4.699115 2.460953 0.000000 40 H 6.548792 6.332347 4.958551 4.300517 0.000000 41 H 4.133246 4.785227 4.295369 4.958041 2.483772 42 H 2.487930 7.486299 8.829274 10.683341 8.927342 43 H 3.234436 6.967949 8.516799 10.571706 9.498282 41 42 43 41 H 0.000000 42 H 6.577028 0.000000 43 H 7.120515 1.780972 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267939 0.0637215 0.0618058 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5462117986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000041 0.000027 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2844 1356. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1979. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2144 1807. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000000929 -0.000001251 2 9 -0.000001747 -0.000000498 -0.000000062 3 9 -0.000002098 0.000001277 0.000001429 4 8 0.000000553 0.000000809 -0.000000943 5 1 -0.000000078 0.000000994 -0.000001315 6 7 -0.000002905 0.000003654 -0.000001594 7 7 -0.000000026 0.000003232 -0.000000622 8 7 -0.000001466 0.000001463 -0.000001426 9 7 -0.000000725 -0.000001244 0.000000205 10 7 -0.000000765 -0.000003695 -0.000000688 11 6 0.000000650 0.000000617 0.000000053 12 6 0.000001842 0.000000743 0.000003425 13 6 -0.000002049 0.000001315 0.000000016 14 6 0.000001705 0.000003385 -0.000001966 15 6 -0.000001511 -0.000001238 0.000000033 16 6 -0.000001771 0.000000984 -0.000000088 17 6 0.000002199 0.000002375 0.000001383 18 6 -0.000000336 -0.000000865 0.000000866 19 6 -0.000001448 0.000001131 0.000000568 20 6 0.000002040 0.000002790 -0.000000108 21 6 -0.000000646 -0.000000265 0.000002098 22 6 -0.000000025 -0.000000797 0.000000170 23 6 0.000001252 0.000000774 -0.000001219 24 6 0.000000885 -0.000000530 -0.000000327 25 6 0.000000633 -0.000000293 0.000000449 26 6 0.000001402 -0.000001169 -0.000001639 27 6 0.000000729 -0.000000367 0.000000723 28 6 -0.000000646 -0.000003924 -0.000001537 29 6 -0.000000803 -0.000002338 0.000002523 30 6 -0.000000015 -0.000004837 -0.000000861 31 6 0.000002600 -0.000002648 0.000004391 32 1 -0.000000200 0.000002887 -0.000001724 33 1 -0.000000652 0.000002980 -0.000000126 34 1 0.000000023 0.000000366 -0.000000532 35 1 -0.000000175 0.000001053 0.000001630 36 1 0.000000034 0.000001049 -0.000000175 37 1 0.000000524 -0.000001564 -0.000001205 38 1 0.000000677 -0.000002447 -0.000000705 39 1 0.000000694 -0.000002892 -0.000000109 40 1 -0.000000036 -0.000002310 0.000001139 41 1 0.000000273 -0.000001083 0.000000188 42 1 -0.000000266 0.000001488 -0.000000050 43 1 0.000000995 0.000000565 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004837 RMS 0.000001575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002853 RMS 0.000000596 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives 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= -5.20D-10 DEPred=-6.69D-10 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.09D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00223 0.00884 0.01005 0.01098 Eigenvalues --- 0.01286 0.01455 0.01524 0.01678 0.01770 Eigenvalues --- 0.01789 0.01865 0.01879 0.01987 0.02092 Eigenvalues --- 0.02096 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02213 0.02215 0.02278 0.02321 Eigenvalues --- 0.02399 0.02454 0.02489 0.02531 0.02544 Eigenvalues --- 0.02601 0.02890 0.03339 0.04401 0.04772 Eigenvalues --- 0.05756 0.05864 0.06470 0.06662 0.06916 Eigenvalues --- 0.08411 0.08692 0.09254 0.10198 0.12325 Eigenvalues --- 0.12909 0.15079 0.15788 0.15817 0.15989 Eigenvalues --- 0.16000 0.16001 0.16008 0.16063 0.16124 Eigenvalues --- 0.16336 0.16754 0.17752 0.20383 0.20863 Eigenvalues --- 0.21987 0.22292 0.22777 0.22962 0.23532 Eigenvalues --- 0.23771 0.24043 0.24342 0.24623 0.24861 Eigenvalues --- 0.25003 0.25293 0.26034 0.26263 0.27719 Eigenvalues --- 0.29374 0.30067 0.30797 0.31189 0.32785 Eigenvalues --- 0.33343 0.33966 0.34429 0.34660 0.34913 Eigenvalues --- 0.35012 0.35149 0.35226 0.35296 0.35398 Eigenvalues --- 0.35423 0.35449 0.35568 0.35671 0.35830 Eigenvalues --- 0.35947 0.36009 0.37572 0.40427 0.41953 Eigenvalues --- 0.42493 0.43302 0.43975 0.45755 0.46466 Eigenvalues --- 0.46801 0.47595 0.48039 0.48748 0.50123 Eigenvalues --- 0.50654 0.51437 0.51822 0.53196 0.53677 Eigenvalues --- 0.55016 0.56240 0.56887 0.58548 0.61847 Eigenvalues --- 0.64277 0.68776 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.69570777D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83202 0.16798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 0.00000 2.60707 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60345 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86564 -0.00000 0.00000 -0.00001 -0.00000 2.86563 R19 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R20 2.06637 0.00000 -0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 0.00000 2.94317 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78443 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97791 0.00000 -0.00000 0.00000 -0.00000 2.97791 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.79456 A4 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09696 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27460 -0.00000 -0.00000 -0.00000 -0.00001 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 -0.00000 -0.00000 0.00000 0.00000 1.99928 A10 2.15904 -0.00000 0.00000 -0.00000 -0.00000 2.15904 A11 2.12487 0.00000 -0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 -0.00000 0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 -0.00000 -0.00000 -0.00000 2.21651 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A16 1.88750 0.00000 -0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 -0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A21 1.97902 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.044630D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606756 5.318305 7.278253 2 9 0 -1.117581 7.949393 3.829947 3 9 0 3.886709 9.618555 3.858107 4 8 0 3.104064 5.630774 4.900762 5 1 0 3.259473 5.388347 3.966191 6 7 0 5.281309 7.428680 0.957513 7 7 0 4.376821 6.028883 2.470991 8 7 0 4.959894 7.077835 3.090289 9 7 0 2.045516 7.545531 8.477223 10 7 0 -0.362021 9.394085 15.463748 11 6 0 4.592488 6.285993 1.193346 12 6 0 5.490455 7.901336 2.173755 13 6 0 4.932922 7.176708 4.541295 14 6 0 3.528666 6.933772 5.059557 15 6 0 2.414490 8.012849 4.918580 16 6 0 1.056024 7.523349 4.579207 17 6 0 0.112347 8.380457 4.146364 18 6 0 0.347018 9.811589 4.260623 19 6 0 1.636160 10.187606 4.203168 20 6 0 2.660904 9.352331 4.356302 21 6 0 3.059319 7.586279 6.291720 22 6 0 2.276033 6.926775 7.357075 23 6 0 0.975866 5.536142 8.857401 24 6 0 1.308860 6.770037 9.345531 25 6 0 0.949582 7.317671 10.667256 26 6 0 0.334708 6.521039 11.642212 27 6 0 -0.006302 7.050495 12.876523 28 6 0 0.270990 8.394665 13.152927 29 6 0 0.890009 9.199507 12.190642 30 6 0 1.225372 8.659683 10.957962 31 6 0 -0.079655 8.948444 14.433044 32 1 0 4.240176 5.626633 0.413508 33 1 0 6.002688 8.815423 2.436820 34 1 0 0.824385 6.471867 4.695372 35 1 0 -0.477010 10.448621 4.576464 36 1 0 3.686029 8.378494 6.689137 37 1 0 0.399224 4.753573 9.328225 38 1 0 0.126065 5.475404 11.443530 39 1 0 -0.481296 6.430827 13.628609 40 1 0 1.103022 10.239295 12.412086 41 1 0 1.704563 9.273175 10.204397 42 1 0 5.314106 8.155692 4.821111 43 1 0 5.575851 6.399882 4.964230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122055 0.000000 3 F 5.948759 5.275396 0.000000 4 O 2.827018 4.934058 4.195481 0.000000 5 H 3.702180 5.073078 4.277822 0.977930 0.000000 6 N 7.609715 7.033335 3.892802 4.849956 4.159677 7 N 5.593563 5.976920 3.879439 2.771676 1.973417 8 N 5.646107 6.184044 2.862958 2.969158 2.552058 9 N 2.567211 5.636085 5.387360 4.192599 5.145536 10 N 9.353630 11.747482 12.360946 11.736819 12.702558 11 C 6.846686 6.505647 4.324933 4.048413 3.204897 12 C 6.914555 6.812593 2.891001 4.276317 3.808572 13 C 4.691266 6.140981 2.742978 2.421539 2.515832 14 C 3.350535 4.912335 2.963062 1.379603 1.912132 15 C 3.671656 3.696576 2.422874 2.479943 2.917028 16 C 3.528509 2.338260 3.594808 2.807082 3.128771 17 C 4.628040 1.341141 3.982686 4.132826 4.346215 18 C 5.557214 2.407968 3.567730 5.048792 5.304164 19 C 5.759088 3.568190 2.346882 4.837985 5.071902 20 C 5.091404 4.064755 1.349692 3.787191 4.027858 21 C 2.868256 4.861961 3.276765 2.400160 3.206096 22 C 1.743938 5.000299 4.699227 2.898056 3.851235 23 C 1.714405 5.956642 7.080399 4.493682 5.400060 24 C 2.543601 6.140046 6.698595 4.927134 5.886532 25 C 3.989321 7.170845 7.764360 6.382779 7.345894 26 C 4.702001 8.073464 9.099649 7.342278 8.292077 27 C 6.078081 9.158794 10.152945 8.677716 9.634420 28 C 6.764618 9.436331 10.048134 9.152247 10.117564 29 C 6.301509 8.688752 8.864928 8.413099 9.369146 30 C 4.985029 7.536746 7.642650 7.028047 7.982736 31 C 8.198349 10.700517 11.314167 10.583355 11.548986 32 H 7.358987 6.765562 5.284472 4.628847 3.693253 33 H 7.415762 7.306780 2.672536 4.961353 4.648553 34 H 2.934976 2.589068 4.469953 2.438557 2.763218 35 H 6.161322 2.685844 4.499676 6.011732 6.319819 36 H 3.746357 5.606583 3.097218 3.329705 4.066616 37 H 2.445290 6.537968 8.108810 5.261946 6.110268 38 H 4.423421 8.101476 9.425857 7.190301 8.107800 39 H 6.776776 9.936029 11.167085 9.469435 10.413570 40 H 7.129245 9.155755 9.016917 9.036737 9.975727 41 H 4.920659 7.095809 6.719854 6.584393 7.511648 42 H 5.275676 6.510880 2.259382 3.356463 3.551141 43 H 4.719982 6.963449 3.799549 2.589457 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251254 0.000000 8 N 2.185207 1.350483 0.000000 9 N 8.187188 6.618914 6.142589 0.000000 10 N 15.688876 14.233515 13.667124 7.617409 0.000000 11 C 1.354926 1.320982 2.088155 7.818463 15.422443 12 C 1.321510 2.198775 1.341523 7.192212 14.598071 13 C 3.609481 2.431647 1.454621 4.895373 12.339091 14 C 4.488145 2.870342 2.438685 3.775503 11.377073 15 C 4.924424 3.711813 3.270471 3.608111 10.991697 16 C 5.565847 4.207814 4.201852 4.021705 11.134799 17 C 6.147586 5.150002 5.129408 4.815659 11.372583 18 C 6.398127 5.809559 5.488326 5.079333 11.233301 19 C 5.606519 5.273200 4.685764 5.041396 11.463990 20 C 4.703054 4.188565 3.472964 4.541499 11.511523 21 C 5.780643 4.331197 3.757640 2.409540 9.954890 22 C 7.087876 5.393825 5.042955 1.300280 8.874969 23 C 9.193844 7.252277 7.176969 2.307885 7.766433 24 C 9.304461 7.564456 7.249334 1.377683 6.863676 25 C 10.632746 8.976954 8.576162 2.459519 5.388704 26 C 11.809126 10.034550 9.738468 3.740802 4.831559 27 C 13.044717 11.337132 10.974253 4.879433 3.508943 28 C 13.219854 11.685826 11.179291 5.072690 2.596042 29 C 12.190263 10.801960 10.192246 4.226147 3.509795 30 C 10.861628 9.427694 8.851507 2.840429 4.833349 31 C 14.582165 13.094836 12.552064 6.477370 1.157876 32 H 2.151110 2.100884 3.128759 8.574509 16.182819 33 H 2.152160 3.226363 2.129238 7.332005 14.510176 34 H 5.895019 4.214725 4.477267 4.116590 11.220733 35 H 7.441444 6.893967 6.567407 5.477863 10.938840 36 H 6.024830 4.877564 4.033133 2.565611 9.716580 37 H 10.052849 8.029281 8.069309 3.351046 7.730361 38 H 11.846872 9.943929 9.783165 4.094960 5.635286 39 H 13.955644 12.176014 11.877768 5.845009 3.487529 40 H 12.512588 11.281432 10.571953 4.860845 3.489036 41 H 10.084648 8.801816 8.125714 2.466604 5.652094 42 H 3.931540 3.305282 2.069538 4.941977 12.125088 43 H 4.147163 2.791336 2.085829 5.110470 12.428333 11 12 13 14 15 11 C 0.000000 12 C 2.092100 0.000000 13 C 3.481096 2.537947 0.000000 14 C 4.061886 3.621139 1.516427 0.000000 15 C 4.647911 4.124083 2.680295 1.557457 0.000000 16 C 5.049919 5.058977 3.892549 2.586947 1.483312 17 C 5.760101 5.748460 4.984268 3.820740 2.455873 18 C 6.313639 5.870182 5.296405 4.363830 2.818300 19 C 5.746433 4.919465 4.477553 3.860365 2.418093 20 C 4.810170 3.856846 3.151131 2.664021 1.473461 21 C 5.480398 4.792423 2.596560 1.471149 1.575843 22 C 6.615748 6.176495 3.879452 2.616817 2.673011 23 C 8.507642 8.405164 6.080997 4.784745 4.870116 24 C 8.801967 8.378541 6.031574 4.829484 4.729154 25 C 10.202455 9.648821 7.308507 6.184282 5.972981 26 C 11.285510 10.869159 8.485075 7.328238 7.194319 27 C 12.578949 12.061821 9.689577 8.579895 8.373483 28 C 12.890051 12.166693 9.867991 8.845864 8.517326 29 C 11.964006 11.098981 8.885346 7.934006 7.524300 30 C 10.598094 9.794301 7.557696 6.563164 6.189227 31 C 14.290107 13.506026 11.229945 10.244079 9.880340 32 H 1.080290 3.136231 4.463323 4.878589 5.415056 33 H 3.151652 1.080343 2.873778 4.066958 4.436037 34 H 5.147556 5.493100 4.171405 2.767512 2.225507 35 H 7.380567 6.918982 6.322501 5.350980 3.796156 36 H 5.950122 4.885930 2.759032 2.183465 2.210290 37 H 9.279441 9.328210 7.024294 5.724352 5.842016 38 H 11.210364 10.981373 8.581443 7.379678 7.365493 39 H 13.431308 13.001458 10.604215 9.474250 9.314128 40 H 12.396173 11.381522 9.273453 8.418427 7.926515 41 H 9.922822 8.983659 6.847496 5.938816 5.480171 42 H 4.144537 2.665387 1.087202 2.176636 2.904768 43 H 3.898659 3.169923 1.093476 2.117804 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416657 1.454739 0.000000 19 C 2.752494 2.364534 1.344090 0.000000 20 C 2.443461 2.735646 2.360962 1.330877 0.000000 21 C 2.636257 3.730672 4.053879 3.626890 2.650192 22 C 3.092067 4.135625 4.650943 4.581439 3.877640 23 C 4.717877 5.570427 6.309142 6.613168 6.136982 24 C 4.832106 5.572829 6.002705 6.183106 5.778293 25 C 6.092452 6.659767 6.901279 7.105796 6.848110 26 C 7.170144 7.726229 8.081815 8.395050 8.155482 27 C 8.378400 8.831679 9.054403 9.368363 9.219903 28 C 8.653563 9.007971 9.004805 9.229112 9.165665 29 C 7.795576 8.123177 7.972119 8.082872 8.033449 30 C 6.481393 6.907580 6.852207 6.937618 6.791350 31 C 10.020917 10.304137 10.217887 10.446525 10.450575 32 H 5.575787 6.209407 6.889908 6.476488 5.649828 33 H 5.543353 6.148809 6.025381 4.906061 3.891041 34 H 1.082943 2.109768 3.401563 3.835096 3.432906 35 H 3.302638 2.193087 1.088387 2.161705 3.331190 36 H 3.478507 4.385990 4.370405 3.695253 2.727886 37 H 5.536806 6.331529 7.160087 7.571323 7.140294 38 H 7.223423 7.854180 8.393180 8.769725 8.466686 39 H 9.243844 9.698785 9.993739 10.365131 10.216863 40 H 8.290511 8.529881 8.197611 8.226375 8.252839 41 H 5.926657 6.327073 6.120561 6.070882 5.926303 42 H 4.311570 5.250152 5.265749 4.247095 2.947452 43 H 4.673250 5.868685 6.282954 5.517901 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477656 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865024 3.587418 2.539707 1.475107 0.000000 26 C 6.098033 4.721838 3.022628 2.507133 1.401154 27 C 7.283182 5.973999 4.405822 3.778388 2.421974 28 C 7.450130 6.306092 5.207643 4.267652 2.792663 29 C 6.488890 5.518128 4.953596 3.764627 2.421892 30 C 5.127317 4.131978 3.772416 2.485491 1.400559 31 C 8.831184 7.726949 6.621610 5.705806 4.230829 32 H 6.307774 7.332214 9.053355 9.470006 10.900778 33 H 5.003445 6.454755 8.788998 8.599181 9.773291 34 H 2.963979 3.065761 4.268608 4.684827 6.032782 35 H 4.862173 5.264451 6.676056 6.282143 6.995410 36 H 1.085500 2.131131 4.486125 3.910817 4.943573 37 H 4.931602 3.482908 1.080095 2.212208 2.944570 38 H 6.292926 4.840243 2.722850 2.734352 2.162112 39 H 8.228060 6.868840 5.068354 4.654512 3.406394 40 H 6.951581 6.156450 5.896746 4.634855 3.406445 41 H 4.471020 3.733552 4.038665 2.675805 2.146680 42 H 2.751542 4.143820 6.478735 6.199388 7.343620 43 H 3.082645 4.110003 6.087914 6.126991 7.400622 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789861 2.427356 1.398909 0.000000 30 C 2.415632 2.790588 2.408101 1.386859 0.000000 31 C 3.721926 2.455676 1.438166 2.455941 3.723261 32 H 11.922099 13.243365 13.627518 12.754997 11.378662 33 H 11.051219 12.174167 12.159948 11.019258 9.770203 34 H 6.964251 8.243549 8.691009 7.976428 6.645854 35 H 8.124629 8.981081 8.850648 7.836117 6.842655 36 H 6.262143 7.326707 7.310494 6.225620 4.935258 37 H 2.912496 4.246260 5.282266 5.310426 4.312338 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084085 2.156123 3.407905 3.874644 40 H 3.874074 3.408042 2.154944 1.084238 2.150493 41 H 3.393828 3.873968 3.394222 2.148045 1.083448 42 H 8.601972 9.716886 9.742140 8.658647 7.391394 43 H 8.489977 9.705056 9.958688 9.056271 7.743268 31 32 33 34 35 31 C 0.000000 32 H 15.041368 0.000000 33 H 13.450724 4.167568 0.000000 34 H 10.088260 5.542239 6.116219 0.000000 35 H 9.978006 7.926766 7.016545 4.185970 0.000000 36 H 8.629792 6.874834 4.862100 3.974838 5.106830 37 H 6.624609 9.746145 9.766724 4.959499 7.468641 38 H 4.587104 11.773282 11.261050 6.856984 8.500188 39 H 2.673355 14.056242 13.152357 9.028246 9.903738 40 H 2.673816 13.231941 11.204466 8.591789 7.996080 41 H 4.601124 10.751191 8.889244 6.242708 6.149355 42 H 11.050356 5.193884 2.567924 4.796736 6.233330 43 H 11.319821 4.805311 3.522049 4.759611 7.292447 36 37 38 39 40 36 H 0.000000 37 H 5.559490 0.000000 38 H 6.611016 2.251704 0.000000 39 H 8.325640 4.699127 2.460954 0.000000 40 H 6.548790 6.332352 4.958549 4.300515 0.000000 41 H 4.133245 4.785227 4.295367 4.958040 2.483773 42 H 2.487930 7.486292 8.829278 10.683346 8.927347 43 H 3.234446 6.967945 8.516816 10.571729 9.498308 41 42 43 41 H 0.000000 42 H 6.577031 0.000000 43 H 7.120536 1.780973 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267944 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5473694471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000039 -0.000021 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2336 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 0.000000208 -0.000000751 2 9 -0.000000849 0.000000290 0.000000238 3 9 -0.000001074 0.000001123 0.000000844 4 8 -0.000000073 0.000000972 -0.000000783 5 1 0.000000129 0.000001100 -0.000001557 6 7 -0.000000976 0.000002129 0.000000009 7 7 0.000000993 0.000001704 -0.000000976 8 7 -0.000001087 0.000002224 -0.000000308 9 7 0.000000069 -0.000001044 -0.000000303 10 7 0.000000769 -0.000004058 0.000000485 11 6 -0.000001085 0.000002434 -0.000001097 12 6 0.000000485 0.000002303 0.000000687 13 6 -0.000000941 0.000001342 -0.000000254 14 6 0.000000594 0.000002709 -0.000000481 15 6 -0.000001017 -0.000000433 -0.000000635 16 6 -0.000000226 0.000000620 0.000000136 17 6 0.000000271 0.000001508 0.000000731 18 6 -0.000000485 -0.000000419 0.000001005 19 6 -0.000000752 0.000001404 0.000000829 20 6 0.000000597 0.000001383 0.000000599 21 6 0.000000027 0.000000118 0.000001388 22 6 0.000000418 -0.000000157 -0.000000623 23 6 0.000000837 -0.000000630 -0.000000381 24 6 -0.000000033 -0.000001104 -0.000000233 25 6 0.000000403 -0.000001393 0.000000244 26 6 0.000000694 -0.000001694 -0.000000474 27 6 0.000000816 -0.000002174 -0.000000183 28 6 0.000000465 -0.000003086 0.000000039 29 6 0.000000034 -0.000002442 0.000001052 30 6 0.000000128 -0.000002283 0.000000265 31 6 -0.000000035 -0.000002332 0.000001671 32 1 -0.000000150 0.000002774 -0.000001206 33 1 -0.000000644 0.000002642 0.000000033 34 1 0.000000016 0.000000497 -0.000000346 35 1 -0.000000583 0.000000809 0.000001359 36 1 -0.000000102 0.000000552 -0.000000067 37 1 0.000000587 -0.000001408 -0.000000877 38 1 0.000000637 -0.000002220 -0.000000709 39 1 0.000000681 -0.000002997 -0.000000120 40 1 0.000000051 -0.000002203 0.000001117 41 1 0.000000068 -0.000001227 0.000000536 42 1 -0.000000195 0.000001433 -0.000000092 43 1 0.000000304 0.000001025 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004058 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000766 RMS 0.000000239 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives 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= -1.78D-10 DEPred=-2.04D-10 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.03D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00192 0.00242 0.00916 0.01013 0.01105 Eigenvalues --- 0.01290 0.01453 0.01562 0.01650 0.01780 Eigenvalues --- 0.01789 0.01864 0.01895 0.02023 0.02071 Eigenvalues --- 0.02095 0.02144 0.02152 0.02172 0.02182 Eigenvalues --- 0.02205 0.02213 0.02215 0.02293 0.02347 Eigenvalues --- 0.02446 0.02478 0.02511 0.02535 0.02587 Eigenvalues --- 0.02813 0.02933 0.03323 0.04643 0.04796 Eigenvalues --- 0.05773 0.05873 0.06558 0.06850 0.07128 Eigenvalues --- 0.08412 0.08704 0.09098 0.10312 0.12270 Eigenvalues --- 0.12862 0.14631 0.15777 0.15845 0.15972 Eigenvalues --- 0.15997 0.16001 0.16002 0.16011 0.16069 Eigenvalues --- 0.16303 0.16831 0.17721 0.20124 0.20769 Eigenvalues --- 0.22000 0.22283 0.22746 0.22929 0.23656 Eigenvalues --- 0.23773 0.24045 0.24355 0.24502 0.24887 Eigenvalues --- 0.24986 0.25221 0.25938 0.26177 0.27898 Eigenvalues --- 0.29544 0.30006 0.30777 0.31184 0.32674 Eigenvalues --- 0.33354 0.34125 0.34446 0.34738 0.34917 Eigenvalues --- 0.35067 0.35153 0.35225 0.35295 0.35390 Eigenvalues --- 0.35433 0.35481 0.35559 0.35669 0.35855 Eigenvalues --- 0.35945 0.36027 0.38329 0.39811 0.41934 Eigenvalues --- 0.42502 0.43137 0.45126 0.45771 0.46211 Eigenvalues --- 0.46482 0.47628 0.47931 0.48573 0.49761 Eigenvalues --- 0.50613 0.50764 0.51731 0.52303 0.53803 Eigenvalues --- 0.55265 0.55720 0.57225 0.58516 0.61574 Eigenvalues --- 0.64303 0.68923 1.29858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.32439826D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92252078D-03 Quartic linear search produced a step of -0.08616. Iteration 1 RMS(Cart)= 0.00007394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 -0.00000 -0.00000 3.23975 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00001 -0.00000 2.86563 R19 2.05451 0.00000 -0.00000 -0.00000 -0.00000 2.05451 R20 2.06637 0.00000 -0.00000 0.00000 0.00000 2.06637 R21 2.94317 -0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 0.00000 2.78007 R23 2.80305 -0.00000 -0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 0.00000 -0.00000 0.00000 0.00000 2.78444 R25 2.97791 0.00000 0.00000 0.00001 0.00001 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51500 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 -0.00000 0.00000 0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64779 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61858 R40 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62079 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 A1 1.55320 0.00000 0.00000 -0.00000 -0.00000 1.55319 A2 1.87048 0.00000 -0.00000 0.00001 0.00001 1.87049 A3 1.79456 0.00000 0.00000 -0.00000 -0.00000 1.79456 A4 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09696 A7 2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 -0.00000 0.00000 0.00000 1.99928 A10 2.15904 0.00000 0.00000 -0.00001 -0.00001 2.15903 A11 2.12487 0.00000 -0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 0.00000 0.00000 -0.00000 -0.00000 2.21651 A14 2.14188 0.00000 -0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00001 -0.00001 1.90352 A18 1.96164 -0.00000 -0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 -0.00000 0.00001 0.00001 1.87390 A20 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 -0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 -0.00000 0.00001 0.00001 2.11828 A25 2.10671 -0.00000 -0.00000 0.00000 0.00000 2.10671 A26 2.03447 0.00000 -0.00000 0.00001 0.00001 2.03448 A27 2.14689 -0.00000 0.00000 -0.00000 -0.00000 2.14689 A28 1.94534 0.00000 -0.00000 0.00000 0.00000 1.94534 A29 2.07692 0.00000 -0.00000 0.00000 0.00000 2.07692 A30 2.10617 -0.00000 0.00000 -0.00001 -0.00001 2.10616 A31 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A33 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A34 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A35 2.07450 0.00000 -0.00000 0.00000 0.00000 2.07450 A36 2.08058 0.00000 -0.00000 0.00000 0.00000 2.08058 A37 2.01150 0.00000 0.00000 0.00001 0.00001 2.01151 A38 2.06742 0.00000 -0.00000 0.00000 0.00000 2.06742 A39 2.18318 -0.00000 0.00000 -0.00001 -0.00001 2.18318 A40 2.16277 -0.00000 -0.00000 -0.00001 -0.00001 2.16276 A41 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 0.00000 -0.00000 -0.00000 -0.00000 2.13298 A43 2.07794 -0.00000 0.00000 0.00001 0.00001 2.07795 A44 2.18342 0.00000 -0.00000 0.00000 0.00000 2.18342 A45 2.03325 -0.00000 0.00000 -0.00000 -0.00000 2.03325 A46 2.13193 0.00000 0.00000 0.00000 0.00000 2.13193 A47 1.93661 0.00000 0.00000 -0.00001 -0.00001 1.93661 A48 1.94745 -0.00000 -0.00000 0.00000 0.00000 1.94745 A49 1.99303 -0.00000 -0.00000 0.00000 0.00000 1.99303 A50 2.19259 0.00000 0.00000 0.00000 0.00000 2.19259 A51 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A52 1.93230 -0.00000 -0.00000 0.00000 0.00000 1.93230 A53 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A54 2.24963 0.00000 -0.00000 0.00000 0.00000 2.24963 A55 1.99649 -0.00000 0.00000 -0.00000 -0.00000 1.99649 A56 2.07829 0.00000 0.00000 -0.00000 -0.00000 2.07829 A57 2.20837 0.00000 -0.00000 0.00000 0.00000 2.20838 A58 2.11680 0.00000 -0.00000 0.00000 0.00000 2.11681 A59 2.08720 0.00000 0.00000 -0.00000 -0.00000 2.08720 A60 2.07919 -0.00000 0.00000 -0.00000 -0.00000 2.07918 A61 2.10664 0.00000 -0.00000 0.00000 0.00000 2.10664 A62 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A63 2.07624 -0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 0.00000 -0.00000 0.00000 0.00000 2.08744 A65 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A66 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A67 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A68 2.09109 0.00000 -0.00000 0.00000 0.00000 2.09109 A69 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A70 2.08802 0.00000 -0.00000 0.00000 0.00000 2.08802 A71 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A72 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A73 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A74 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A75 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A76 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14140 A77 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00951 -0.00000 -0.00000 -0.00001 -0.00001 0.00950 D2 3.13884 -0.00000 -0.00000 0.00000 0.00000 3.13884 D3 -0.01076 0.00000 0.00000 0.00000 0.00000 -0.01075 D4 3.12638 0.00000 0.00000 0.00001 0.00001 3.12639 D5 -0.89101 0.00000 0.00000 0.00004 0.00004 -0.89097 D6 1.65621 -0.00000 0.00000 0.00004 0.00004 1.65625 D7 2.87613 0.00000 0.00000 0.00004 0.00005 2.87618 D8 -0.00712 -0.00000 -0.00000 0.00001 0.00000 -0.00712 D9 3.13425 0.00000 -0.00000 0.00001 0.00001 3.13426 D10 0.00609 -0.00000 0.00000 -0.00001 -0.00001 0.00608 D11 -3.12890 0.00000 -0.00000 0.00001 0.00001 -3.12890 D12 -0.00097 -0.00000 -0.00000 -0.00001 -0.00001 -0.00098 D13 3.13402 -0.00000 -0.00000 -0.00001 -0.00001 3.13401 D14 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511 D15 -3.13627 0.00000 -0.00000 0.00000 0.00000 -3.13627 D16 -0.00343 0.00000 -0.00000 0.00002 0.00001 -0.00342 D17 3.13189 0.00000 0.00000 -0.00000 -0.00000 3.13189 D18 -3.13753 0.00000 -0.00000 0.00001 0.00001 -3.13752 D19 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D20 -0.83897 -0.00000 -0.00000 -0.00009 -0.00009 -0.83906 D21 -2.99075 -0.00000 -0.00000 -0.00009 -0.00009 -2.99083 D22 1.21511 -0.00000 -0.00000 -0.00008 -0.00008 1.21502 D23 2.29445 -0.00000 -0.00000 -0.00008 -0.00009 2.29436 D24 0.14268 -0.00000 -0.00000 -0.00009 -0.00009 0.14259 D25 -1.93466 0.00000 -0.00000 -0.00008 -0.00008 -1.93474 D26 -0.00541 0.00000 -0.00000 0.00001 0.00001 -0.00540 D27 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D28 -0.00325 -0.00000 0.00000 -0.00001 -0.00000 -0.00325 D29 -3.13756 -0.00000 -0.00000 -0.00001 -0.00001 -3.13757 D30 1.20095 -0.00000 -0.00000 -0.00001 -0.00001 1.20093 D31 -1.30457 0.00000 -0.00000 -0.00001 -0.00001 -1.30459 D32 -2.60805 -0.00000 -0.00000 -0.00002 -0.00002 -2.60807 D33 -2.97424 -0.00000 -0.00000 -0.00001 -0.00001 -2.97425 D34 0.80342 0.00000 -0.00000 -0.00001 -0.00001 0.80342 D35 -0.50005 -0.00000 -0.00000 -0.00002 -0.00002 -0.50006 D36 -0.87132 -0.00000 -0.00000 -0.00001 -0.00001 -0.87132 D37 2.90635 0.00000 -0.00000 -0.00000 -0.00000 2.90634 D38 1.60288 -0.00000 -0.00000 -0.00001 -0.00001 1.60286 D39 -0.04206 0.00000 0.00000 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-0.12959 D76 2.99911 -0.00000 -0.00000 -0.00004 -0.00004 2.99908 D77 1.18851 -0.00000 -0.00000 -0.00004 -0.00004 1.18846 D78 -1.96602 -0.00000 -0.00000 -0.00003 -0.00004 -1.96606 D79 -2.74433 -0.00000 -0.00000 -0.00005 -0.00005 -2.74438 D80 0.38432 -0.00000 -0.00000 -0.00004 -0.00004 0.38428 D81 0.01035 -0.00000 -0.00000 0.00000 -0.00000 0.01035 D82 -3.13917 0.00000 -0.00000 0.00001 0.00001 -3.13916 D83 -3.12631 -0.00000 -0.00000 -0.00001 -0.00001 -3.12632 D84 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D85 -3.01455 0.00000 0.00000 -0.00002 -0.00002 -3.01458 D86 0.12789 -0.00000 0.00000 -0.00003 -0.00003 0.12786 D87 0.13530 -0.00000 -0.00000 -0.00003 -0.00003 0.13526 D88 -3.00544 -0.00000 -0.00000 -0.00004 -0.00004 -3.00548 D89 -3.13349 -0.00000 0.00000 -0.00001 -0.00001 -3.13350 D90 0.01734 -0.00000 0.00000 -0.00001 -0.00001 0.01733 D91 0.00726 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D93 3.13501 0.00000 -0.00000 0.00001 0.00001 3.13502 D94 -0.00519 0.00000 -0.00000 0.00001 0.00001 -0.00518 D95 -0.00575 0.00000 -0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00375 0.00000 0.00000 -0.00000 -0.00000 -0.00375 D98 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14083 D99 3.12874 -0.00000 0.00000 -0.00000 -0.00000 3.12874 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D101 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 -0.00000 0.00001 0.00001 -3.14038 D103 3.13577 -0.00000 0.00000 0.00000 0.00000 3.13577 D104 -0.00327 0.00000 -0.00000 0.00001 0.00001 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D108 -0.00105 -0.00000 0.00000 -0.00001 -0.00001 -0.00105 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.318753D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606671 5.318339 7.278219 2 9 0 -1.117587 7.949362 3.829849 3 9 0 3.886691 9.618575 3.858129 4 8 0 3.104062 5.630790 4.900765 5 1 0 3.259526 5.388339 3.966210 6 7 0 5.281311 7.428674 0.957542 7 7 0 4.376954 6.028812 2.471040 8 7 0 4.959913 7.077836 3.090321 9 7 0 2.045473 7.545545 8.477213 10 7 0 -0.361861 9.394039 15.463823 11 6 0 4.592603 6.285921 1.193393 12 6 0 5.490407 7.901369 2.173778 13 6 0 4.932909 7.176738 4.541324 14 6 0 3.528647 6.933794 5.059559 15 6 0 2.414459 8.012854 4.918553 16 6 0 1.056006 7.523341 4.579153 17 6 0 0.112331 8.380441 4.146292 18 6 0 0.346989 9.811574 4.260553 19 6 0 1.636128 10.187609 4.203120 20 6 0 2.660874 9.352340 4.356284 21 6 0 3.059270 7.586301 6.291711 22 6 0 2.275978 6.926795 7.357060 23 6 0 0.975796 5.536170 8.857374 24 6 0 1.308813 6.770054 9.345517 25 6 0 0.949562 7.317677 10.667255 26 6 0 0.334657 6.521055 11.642198 27 6 0 -0.006313 7.050500 12.876527 28 6 0 0.271052 8.394646 13.152962 29 6 0 0.890098 9.199479 12.190688 30 6 0 1.225420 8.659666 10.957990 31 6 0 -0.079540 8.948410 14.433102 32 1 0 4.240365 5.626514 0.413561 33 1 0 6.002543 8.815515 2.436830 34 1 0 0.824376 6.471855 4.695307 35 1 0 -0.477049 10.448602 4.576377 36 1 0 3.685960 8.378531 6.689129 37 1 0 0.399150 4.753602 9.328193 38 1 0 0.125959 5.475435 11.443494 39 1 0 -0.481329 6.430836 13.628603 40 1 0 1.103170 10.239250 12.412156 41 1 0 1.704637 9.273153 10.204435 42 1 0 5.314074 8.155732 4.821130 43 1 0 5.575844 6.399927 4.964281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122023 0.000000 3 F 5.948742 5.275402 0.000000 4 O 2.827029 4.934061 4.195477 0.000000 5 H 3.702194 5.073121 4.277841 0.977929 0.000000 6 N 7.609694 7.033289 3.892819 4.849928 4.159647 7 N 5.593586 5.977027 3.879533 2.771685 1.973419 8 N 5.646109 6.184049 2.862986 2.969146 2.552038 9 N 2.567212 5.636134 5.387343 4.192598 5.145543 10 N 9.353639 11.747663 12.360936 11.736817 12.702567 11 C 6.846686 6.505705 4.325011 4.048402 3.204881 12 C 6.914533 6.812522 2.890976 4.276287 3.808538 13 C 4.691280 6.140981 2.742973 2.421535 2.515818 14 C 3.350543 4.912337 2.963052 1.379604 1.912138 15 C 3.671643 3.696574 2.422871 2.479939 2.917050 16 C 3.528487 2.338259 3.594810 2.807083 3.128808 17 C 4.628011 1.341143 3.982688 4.132827 4.346256 18 C 5.557182 2.407970 3.567728 5.048790 5.304199 19 C 5.759070 3.568196 2.346881 4.837989 5.071937 20 C 5.091386 4.064756 1.349691 3.787190 4.027884 21 C 2.868256 4.861965 3.276749 2.400158 3.206103 22 C 1.743938 5.000314 4.699212 2.898057 3.851244 23 C 1.714404 5.956656 7.080380 4.493687 5.400070 24 C 2.543603 6.140096 6.698579 4.927136 5.886541 25 C 3.989324 7.170931 7.764344 6.382778 7.345902 26 C 4.702005 8.073529 9.099632 7.342281 8.292086 27 C 6.078087 9.158890 10.152930 8.677718 9.634430 28 C 6.764624 9.436473 10.048122 9.152245 10.117572 29 C 6.301514 8.688914 8.864917 8.413094 9.369153 30 C 4.985031 7.536884 7.642636 7.028041 7.982742 31 C 8.198358 10.700683 11.314157 10.583354 11.548996 32 H 7.358998 6.765670 5.284571 4.628845 3.693249 33 H 7.415725 7.306638 2.672420 4.961314 4.648514 34 H 2.934965 2.589066 4.469954 2.438559 2.763250 35 H 6.161285 2.685850 4.499672 6.011729 6.319854 36 H 3.746365 5.606580 3.097186 3.329705 4.066619 37 H 2.445287 6.537979 8.108792 5.261951 6.110279 38 H 4.423427 8.101501 9.425841 7.190309 8.107812 39 H 6.776782 9.936113 11.167069 9.469438 10.413580 40 H 7.129248 9.155946 9.016906 9.036729 9.975731 41 H 4.920659 7.095965 6.719841 6.584384 7.511652 42 H 5.275692 6.510875 2.259359 3.356461 3.551130 43 H 4.720008 6.963454 3.799541 2.589461 2.717496 6 7 8 9 10 6 N 0.000000 7 N 2.251256 0.000000 8 N 2.185207 1.350482 0.000000 9 N 8.187170 6.618942 6.142582 0.000000 10 N 15.688857 14.233535 13.667100 7.617409 0.000000 11 C 1.354927 1.320982 2.088153 7.818475 15.422461 12 C 1.321511 2.198776 1.341522 7.192181 14.598027 13 C 3.609480 2.431644 1.454620 4.895358 12.339044 14 C 4.488126 2.870374 2.438681 3.775500 11.377064 15 C 4.924399 3.711890 3.270478 3.608128 10.991740 16 C 5.565809 4.207904 4.201855 4.021742 11.134896 17 C 6.147547 5.150110 5.129415 4.815700 11.372720 18 C 6.398096 5.809670 5.488337 5.079367 11.233436 19 C 5.606501 5.273312 4.685782 5.041422 11.464081 20 C 4.703045 4.188665 3.472983 4.541506 11.511563 21 C 5.780629 4.331234 3.757643 2.409536 9.954883 22 C 7.087858 5.393854 5.042953 1.300279 8.874971 23 C 9.193822 7.252298 7.176964 2.307881 7.766444 24 C 9.304442 7.564480 7.249327 1.377682 6.863681 25 C 10.632727 8.976977 8.576150 2.459518 5.388709 26 C 11.809107 10.034570 9.738459 3.740802 4.831563 27 C 13.044699 11.337153 10.974241 4.879433 3.508945 28 C 13.219836 11.685848 11.179273 5.072689 2.596044 29 C 12.190245 10.801983 10.192224 4.226144 3.509796 30 C 10.861609 9.427719 8.851488 2.840424 4.833353 31 C 14.582148 13.094858 12.552044 6.477371 1.157876 32 H 2.151108 2.100886 3.128759 8.574539 16.182865 33 H 2.152161 3.226364 2.129238 7.331947 14.510096 34 H 5.894969 4.214791 4.477261 4.116636 11.220840 35 H 7.441414 6.894079 6.567418 5.477899 10.939006 36 H 6.024821 4.877595 4.033136 2.565601 9.716551 37 H 10.052826 8.029298 8.069304 3.351044 7.730379 38 H 11.846856 9.943949 9.783164 4.094963 5.635288 39 H 13.955626 12.176032 11.877757 5.845009 3.487532 40 H 12.512568 11.281455 10.571925 4.860839 3.489036 41 H 10.084628 8.801842 8.125691 2.466596 5.652096 42 H 3.931539 3.305285 2.069539 4.941965 12.125038 43 H 4.147171 2.791292 2.085823 5.110445 12.428251 11 12 13 14 15 11 C 0.000000 12 C 2.092099 0.000000 13 C 3.481092 2.537945 0.000000 14 C 4.061894 3.621110 1.516424 0.000000 15 C 4.647948 4.124036 2.680295 1.557456 0.000000 16 C 5.049960 5.058918 3.892550 2.586950 1.483311 17 C 5.760161 5.748393 4.984268 3.820740 2.455870 18 C 6.313710 5.870116 5.296401 4.363826 2.818296 19 C 5.746509 4.919409 4.477554 3.860366 2.418098 20 C 4.810237 3.856800 3.151132 2.664018 1.473461 21 C 5.480415 4.792397 2.596560 1.471149 1.575846 22 C 6.615758 6.176468 3.879449 2.616818 2.673017 23 C 8.507645 8.405137 6.080994 4.784746 4.870116 24 C 8.801977 8.378511 6.031562 4.829484 4.729167 25 C 10.202466 9.648788 7.308485 6.184278 5.973003 26 C 11.285518 10.869130 8.485061 7.328237 7.194334 27 C 12.578960 12.061789 9.689555 8.579892 8.373507 28 C 12.890066 12.166654 9.867954 8.845857 8.517362 29 C 11.964024 11.098938 8.885301 7.933995 7.524341 30 C 10.598110 9.794259 7.557656 6.563153 6.189264 31 C 14.290125 13.505985 11.229904 10.244072 9.880382 32 H 1.080290 3.136230 4.463321 4.878609 5.415118 33 H 3.151652 1.080343 2.873778 4.066908 4.435939 34 H 5.147573 5.493038 4.171405 2.767517 2.225507 35 H 7.380641 6.918917 6.322497 5.350975 3.796152 36 H 5.950138 4.885909 2.759032 2.183464 2.210289 37 H 9.279441 9.328183 7.024292 5.724354 5.842014 38 H 11.210369 10.981352 8.581443 7.379684 7.365500 39 H 13.431316 13.001427 10.604197 9.474249 9.314148 40 H 12.396192 11.381472 9.273396 8.418412 7.926563 41 H 9.922841 8.983612 6.847447 5.938801 5.480214 42 H 4.144538 2.665383 1.087202 2.176633 2.904767 43 H 3.898635 3.169942 1.093478 2.117807 3.549363 16 17 18 19 20 16 C 0.000000 17 C 1.346295 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752502 2.364538 1.344091 0.000000 20 C 2.443463 2.735645 2.360959 1.330878 0.000000 21 C 2.636263 3.730674 4.053876 3.626892 2.650187 22 C 3.092081 4.135636 4.650947 4.581446 3.877637 23 C 4.717886 5.570434 6.309140 6.613168 6.136974 24 C 4.832140 5.572868 6.002734 6.183127 5.778297 25 C 6.092504 6.659833 6.901337 7.105837 6.848123 26 C 7.170183 7.726276 8.081854 8.395077 8.155489 27 C 8.378455 8.831751 9.054467 9.368407 9.219918 28 C 8.653642 9.008079 9.004909 9.229182 9.165695 29 C 7.795667 8.123303 7.972244 8.082957 8.033486 30 C 6.481473 6.907689 6.852314 6.937691 6.791380 31 C 10.021008 10.304264 10.218011 10.446610 10.450612 32 H 5.575864 6.209514 6.890026 6.476604 5.649924 33 H 5.543238 6.148670 6.025229 4.905915 3.890917 34 H 1.082944 2.109769 3.401564 3.835103 3.432908 35 H 3.302637 2.193087 1.088387 2.161702 3.331184 36 H 3.478507 4.385983 4.370392 3.695242 2.727870 37 H 5.536813 6.331534 7.160083 7.571322 7.140285 38 H 7.223440 7.854197 8.393189 8.769733 8.466684 39 H 9.243890 9.698846 9.993792 10.365167 10.216874 40 H 8.290616 8.530031 8.197765 8.226480 8.252885 41 H 5.926749 6.327200 6.120690 6.070972 5.926342 42 H 4.311568 5.250146 5.265738 4.247087 2.947444 43 H 4.673256 5.868689 6.282953 5.517904 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477654 0.000000 23 C 3.889283 2.423892 0.000000 24 C 3.613321 2.216741 1.368084 0.000000 25 C 4.865019 3.587417 2.539709 1.475107 0.000000 26 C 6.098030 4.721839 3.022632 2.507134 1.401153 27 C 7.283178 5.974000 4.405829 3.778391 2.421976 28 C 7.450124 6.306092 5.207650 4.267655 2.792665 29 C 6.488881 5.518127 4.953601 3.764628 2.421893 30 C 5.127307 4.131975 3.772417 2.485489 1.400557 31 C 8.831179 7.726951 6.621621 5.705811 4.230833 32 H 6.307805 7.332239 9.053372 9.470033 10.900810 33 H 5.003392 6.454704 8.788951 8.599126 9.773230 34 H 2.963991 3.065786 4.268633 4.684875 6.032847 35 H 4.862169 5.264454 6.676052 6.282174 6.995477 36 H 1.085501 2.131131 4.486122 3.910809 4.943558 37 H 4.931597 3.482904 1.080095 2.212209 2.944575 38 H 6.292928 4.840246 2.722854 2.734354 2.162112 39 H 8.228057 6.868841 5.068360 4.654514 3.406394 40 H 6.951569 6.156446 5.896750 4.634855 3.406445 41 H 4.471007 3.733547 4.038666 2.675802 2.146678 42 H 2.751546 4.143821 6.478736 6.199379 7.343601 43 H 3.082645 4.109999 6.087913 6.126971 7.400585 26 27 28 29 30 26 C 0.000000 27 C 1.385692 0.000000 28 C 2.407654 1.400027 0.000000 29 C 2.789859 2.427353 1.398909 0.000000 30 C 2.415628 2.790586 2.408102 1.386861 0.000000 31 C 3.721930 2.455678 1.438169 2.455943 3.723264 32 H 11.922124 13.243396 13.627558 12.755042 11.378704 33 H 11.051166 12.174108 12.159877 11.019177 9.770126 34 H 6.964304 8.243617 8.691099 7.976527 6.645942 35 H 8.124673 8.981157 8.850773 7.836270 6.842783 36 H 6.262135 7.326694 7.310471 6.225588 4.935227 37 H 2.912502 4.246271 5.282279 5.310436 4.312343 38 H 1.084601 2.133520 3.386019 3.874366 3.403507 39 H 2.149367 1.084085 2.156122 3.407902 3.874642 40 H 3.874071 3.408038 2.154943 1.084238 2.150495 41 H 3.393825 3.873966 3.394223 2.148047 1.083448 42 H 8.601960 9.716866 9.742103 8.658600 7.391352 43 H 8.489952 9.705017 9.958625 9.056195 7.743201 31 32 33 34 35 31 C 0.000000 32 H 15.041413 0.000000 33 H 13.450648 4.167567 0.000000 34 H 10.088361 5.542287 6.116116 0.000000 35 H 9.978157 7.926889 7.016391 4.185972 0.000000 36 H 8.629766 6.874862 4.862053 3.974847 5.106815 37 H 6.624625 9.746157 9.766680 4.959520 7.468635 38 H 4.587106 11.773300 11.261011 6.857016 8.500195 39 H 2.673356 14.056268 13.152303 9.028307 9.903800 40 H 2.673817 13.231992 11.204374 8.591899 7.996271 41 H 4.601127 10.751237 8.889157 6.242805 6.149509 42 H 11.050313 5.193887 2.567916 4.796735 6.233318 43 H 11.319748 4.805281 3.522094 4.759618 7.292444 36 37 38 39 40 36 H 0.000000 37 H 5.559487 0.000000 38 H 6.611019 2.251705 0.000000 39 H 8.325630 4.699137 2.460953 0.000000 40 H 6.548748 6.332362 4.958547 4.300512 0.000000 41 H 4.133202 4.785231 4.295365 4.958038 2.483775 42 H 2.487934 7.486293 8.829283 10.683330 8.927285 43 H 3.234446 6.967946 8.516815 10.571697 9.498213 41 42 43 41 H 0.000000 42 H 6.576978 0.000000 43 H 7.120455 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267905 0.0637215 0.0618059 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5453639964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000069 0.000032 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1081 353. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001145 0.000000693 -0.000000230 2 9 0.000000398 0.000001216 0.000000585 3 9 0.000000140 0.000001634 0.000000229 4 8 -0.000000515 0.000000839 0.000000215 5 1 0.000000217 0.000001208 -0.000001939 6 7 0.000000051 0.000001008 0.000001563 7 7 -0.000000363 0.000002371 -0.000001144 8 7 0.000000451 0.000001988 0.000000354 9 7 0.000000837 -0.000000707 -0.000000317 10 7 0.000000369 -0.000003742 0.000001028 11 6 -0.000000894 0.000002659 -0.000002982 12 6 -0.000001030 0.000004136 -0.000000842 13 6 0.000001366 0.000001230 -0.000000210 14 6 -0.000000716 0.000000781 0.000000203 15 6 -0.000000283 0.000000752 0.000000033 16 6 0.000000957 0.000000174 0.000000096 17 6 -0.000001549 0.000000966 -0.000000090 18 6 -0.000000669 0.000000735 0.000001240 19 6 -0.000000817 -0.000000147 0.000001558 20 6 -0.000001104 0.000001300 0.000000266 21 6 0.000000224 0.000000826 -0.000000392 22 6 0.000000147 0.000000364 -0.000001104 23 6 -0.000000427 -0.000001766 0.000000397 24 6 -0.000000141 -0.000001601 -0.000000383 25 6 0.000000329 -0.000002604 -0.000000136 26 6 -0.000000015 -0.000002250 0.000001038 27 6 0.000000844 -0.000004140 -0.000001223 28 6 0.000000386 -0.000001840 0.000001554 29 6 0.000000652 -0.000002576 -0.000000478 30 6 0.000000454 0.000000409 0.000001364 31 6 0.000000559 -0.000003141 -0.000000467 32 1 -0.000000349 0.000002700 -0.000000727 33 1 -0.000000581 0.000002057 0.000000031 34 1 -0.000000062 0.000000655 -0.000000106 35 1 -0.000000798 0.000000413 0.000001131 36 1 -0.000000223 0.000000085 0.000000201 37 1 0.000000564 -0.000001163 -0.000000788 38 1 0.000000589 -0.000001990 -0.000000683 39 1 0.000000656 -0.000003080 -0.000000218 40 1 0.000000051 -0.000001945 0.000001021 41 1 -0.000000221 -0.000001375 0.000000998 42 1 -0.000000066 0.000001136 -0.000000141 43 1 -0.000000565 0.000001730 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004140 RMS 0.000001274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001463 RMS 0.000000414 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives 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= 8.55D-11 DEPred=-1.32D-10 R=-6.48D-01 Trust test=-6.48D-01 RLast= 2.70D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00179 0.00344 0.00815 0.00997 0.01097 Eigenvalues --- 0.01303 0.01454 0.01572 0.01693 0.01789 Eigenvalues --- 0.01802 0.01867 0.01906 0.02008 0.02087 Eigenvalues --- 0.02118 0.02145 0.02152 0.02182 0.02196 Eigenvalues --- 0.02205 0.02213 0.02226 0.02257 0.02335 Eigenvalues --- 0.02445 0.02485 0.02528 0.02560 0.02585 Eigenvalues --- 0.02833 0.03007 0.03614 0.04571 0.04826 Eigenvalues --- 0.05787 0.05880 0.06570 0.06689 0.06832 Eigenvalues --- 0.08385 0.08512 0.09121 0.10390 0.12529 Eigenvalues --- 0.12982 0.14431 0.15783 0.15813 0.15923 Eigenvalues --- 0.15997 0.16001 0.16001 0.16010 0.16080 Eigenvalues --- 0.16263 0.16776 0.17758 0.20293 0.20885 Eigenvalues --- 0.21991 0.22253 0.22609 0.22869 0.23555 Eigenvalues --- 0.23843 0.24072 0.24397 0.24506 0.24750 Eigenvalues --- 0.24985 0.25169 0.25969 0.26249 0.27994 Eigenvalues --- 0.29590 0.29855 0.30746 0.31227 0.32700 Eigenvalues --- 0.33235 0.33829 0.34196 0.34478 0.34944 Eigenvalues --- 0.34984 0.35110 0.35250 0.35297 0.35371 Eigenvalues --- 0.35434 0.35444 0.35599 0.35652 0.35864 Eigenvalues --- 0.35959 0.36023 0.36938 0.39712 0.41917 Eigenvalues --- 0.42481 0.43417 0.44935 0.45737 0.46049 Eigenvalues --- 0.46496 0.47697 0.48219 0.48539 0.49180 Eigenvalues --- 0.50508 0.50838 0.51559 0.52241 0.53668 Eigenvalues --- 0.55182 0.55846 0.57001 0.58536 0.61278 Eigenvalues --- 0.64356 0.67060 1.29545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.29444132D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78599277D-03 Quartic linear search produced a step of -0.66028. Iteration 1 RMS(Cart)= 0.00004992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23975 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74883 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 0.00000 2.86563 R19 2.05451 -0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00001 -0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 0.00000 0.00000 2.78007 R23 2.80305 -0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 -0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 0.00000 -0.00000 2.04647 R28 2.74906 -0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51500 -0.00000 -0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 0.00000 2.79236 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 -0.00000 -0.00000 -0.00000 2.78755 R37 2.64779 0.00000 0.00000 -0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R40 2.04960 -0.00000 -0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R44 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R45 2.62079 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04742 A1 1.55319 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87049 -0.00000 -0.00001 -0.00000 -0.00001 1.87048 A3 1.79456 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 -0.00000 -0.00000 -0.00000 1.91161 A6 2.09696 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 -0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 -0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 -0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 -0.00000 0.00000 -0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 0.00000 0.00000 -0.00000 0.00000 2.21651 A14 2.14188 0.00000 -0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A16 1.88750 -0.00000 -0.00000 -0.00000 -0.00000 1.88750 A17 1.90352 0.00000 0.00001 0.00000 0.00001 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 0.00000 1.96164 A19 1.87390 -0.00000 -0.00000 0.00000 -0.00000 1.87390 A20 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 0.00000 2.00841 A23 2.00107 -0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 0.00000 -0.00000 -0.00000 -0.00000 2.11827 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0.00007 -2.99077 D22 1.21502 0.00000 0.00006 0.00001 0.00007 1.21509 D23 2.29436 0.00000 0.00006 0.00002 0.00007 2.29444 D24 0.14259 0.00000 0.00006 0.00002 0.00007 0.14266 D25 -1.93474 -0.00000 0.00006 0.00002 0.00007 -1.93467 D26 -0.00540 -0.00000 -0.00001 0.00000 -0.00001 -0.00540 D27 -3.13547 -0.00000 -0.00000 0.00000 -0.00000 -3.13547 D28 -0.00325 0.00000 0.00000 0.00000 0.00001 -0.00325 D29 -3.13757 0.00000 0.00001 -0.00000 0.00001 -3.13756 D30 1.20093 0.00000 0.00001 -0.00001 0.00000 1.20094 D31 -1.30459 0.00000 0.00001 -0.00000 0.00000 -1.30458 D32 -2.60807 0.00000 0.00001 -0.00001 0.00001 -2.60806 D33 -2.97425 0.00000 0.00001 -0.00001 -0.00000 -2.97425 D34 0.80342 0.00000 0.00001 -0.00000 0.00000 0.80342 D35 -0.50006 -0.00000 0.00001 -0.00001 0.00000 -0.50006 D36 -0.87132 -0.00000 0.00000 -0.00001 -0.00000 -0.87133 D37 2.90634 0.00000 0.00000 -0.00000 -0.00000 2.90634 D38 1.60286 -0.00000 0.00001 -0.00001 0.00000 1.60286 D39 -0.04206 -0.00000 0.00000 0.00001 0.00001 -0.04205 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0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.195015D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606728 5.318320 7.278241 2 9 0 -1.117588 7.949383 3.829929 3 9 0 3.886693 9.618557 3.858089 4 8 0 3.104067 5.630782 4.900760 5 1 0 3.259491 5.388352 3.966191 6 7 0 5.281322 7.428665 0.957524 7 7 0 4.376865 6.028860 2.471010 8 7 0 4.959903 7.077835 3.090300 9 7 0 2.045497 7.545538 8.477217 10 7 0 -0.361957 9.394061 15.463779 11 6 0 4.592528 6.285964 1.193363 12 6 0 5.490454 7.901338 2.173762 13 6 0 4.932919 7.176725 4.541305 14 6 0 3.528660 6.933783 5.059556 15 6 0 2.414480 8.012850 4.918566 16 6 0 1.056017 7.523344 4.579188 17 6 0 0.112338 8.380451 4.146350 18 6 0 0.347005 9.811583 4.260615 19 6 0 1.636145 10.187605 4.203159 20 6 0 2.660892 9.352333 4.356289 21 6 0 3.059302 7.586290 6.291716 22 6 0 2.276013 6.926785 7.357068 23 6 0 0.975842 5.536152 8.857391 24 6 0 1.308840 6.770045 9.345524 25 6 0 0.949571 7.317675 10.667253 26 6 0 0.334686 6.521046 11.642204 27 6 0 -0.006309 7.050497 12.876522 28 6 0 0.271010 8.394658 13.152938 29 6 0 0.890039 9.199497 12.190658 30 6 0 1.225387 8.659678 10.957971 31 6 0 -0.079613 8.948431 14.433065 32 1 0 4.240238 5.626588 0.413528 33 1 0 6.002658 8.815444 2.436819 34 1 0 0.824384 6.471859 4.695345 35 1 0 -0.477024 10.448613 4.576458 36 1 0 3.686003 8.378512 6.689133 37 1 0 0.399200 4.753582 9.328214 38 1 0 0.126021 5.475417 11.443512 39 1 0 -0.481312 6.430830 13.628604 40 1 0 1.103074 10.239279 12.412111 41 1 0 1.704587 9.273169 10.204409 42 1 0 5.314091 8.155717 4.821112 43 1 0 5.575853 6.399909 4.964252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122036 0.000000 3 F 5.948758 5.275393 0.000000 4 O 2.827026 4.934062 4.195476 0.000000 5 H 3.702189 5.073093 4.277816 0.977931 0.000000 6 N 7.609708 7.033343 3.892800 4.849941 4.159658 7 N 5.593567 5.976963 3.879457 2.771672 1.973409 8 N 5.646107 6.184056 2.862961 2.969150 2.552046 9 N 2.567209 5.636088 5.387370 4.192601 5.145541 10 N 9.353632 11.747534 12.360966 11.736821 12.702564 11 C 6.846683 6.505680 4.324945 4.048403 3.204882 12 C 6.914551 6.812592 2.890994 4.276305 3.808556 13 C 4.691272 6.140985 2.742976 2.421537 2.515829 14 C 3.350539 4.912337 2.963060 1.379604 1.912134 15 C 3.671651 3.696575 2.422874 2.479938 2.917028 16 C 3.528498 2.338260 3.594806 2.807081 3.128778 17 C 4.628021 1.341141 3.982683 4.132826 4.346227 18 C 5.557192 2.407968 3.567728 5.048789 5.304172 19 C 5.759074 3.568191 2.346882 4.837983 5.071907 20 C 5.091397 4.064756 1.349692 3.787188 4.027859 21 C 2.868256 4.861959 3.276771 2.400161 3.206099 22 C 1.743937 5.000295 4.699232 2.898059 3.851240 23 C 1.714405 5.956636 7.080403 4.493688 5.400068 24 C 2.543601 6.140048 6.698603 4.927138 5.886539 25 C 3.989321 7.170858 7.764371 6.382782 7.345900 26 C 4.702001 8.073468 9.099658 7.342282 8.292084 27 C 6.078082 9.158809 10.152957 8.677719 9.634427 28 C 6.764619 9.436365 10.048150 9.152250 10.117570 29 C 6.301510 8.688794 8.864945 8.413100 9.369151 30 C 4.985029 7.536779 7.642665 7.028048 7.982740 31 C 8.198351 10.700560 11.314185 10.583358 11.548993 32 H 7.358987 6.765610 5.284488 4.628840 3.693242 33 H 7.415757 7.306759 2.672510 4.961341 4.648538 34 H 2.934972 2.589069 4.469949 2.438557 2.763223 35 H 6.161295 2.685848 4.499675 6.011728 6.319827 36 H 3.746360 5.606576 3.097225 3.329707 4.066619 37 H 2.445290 6.537961 8.108814 5.261952 6.110277 38 H 4.423422 8.101465 9.425864 7.190307 8.107808 39 H 6.776777 9.936040 11.167096 9.469439 10.413577 40 H 7.129245 9.155808 9.016935 9.036737 9.975730 41 H 4.920658 7.095850 6.719871 6.584393 7.511651 42 H 5.275684 6.510877 2.259376 3.356463 3.551138 43 H 4.719993 6.963456 3.799547 2.589462 2.717519 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187185 6.618921 6.142587 0.000000 10 N 15.688876 14.233519 13.667117 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818466 15.422450 12 C 1.321511 2.198775 1.341523 7.192208 14.598065 13 C 3.609479 2.431648 1.454621 4.895368 12.339074 14 C 4.488139 2.870350 2.438683 3.775503 11.377071 15 C 4.924419 3.711833 3.270471 3.608119 10.991719 16 C 5.565843 4.207841 4.201855 4.021715 11.134836 17 C 6.147593 5.150043 5.129419 4.815661 11.372623 18 C 6.398140 5.809600 5.488337 5.079328 11.233337 19 C 5.606532 5.273239 4.685775 5.041395 11.464018 20 C 4.703058 4.188594 3.472970 4.541504 11.511546 21 C 5.780642 4.331207 3.757642 2.409538 9.954888 22 C 7.087872 5.393831 5.042954 1.300279 8.874971 23 C 9.193838 7.252281 7.176968 2.307884 7.766436 24 C 9.304457 7.564461 7.249332 1.377683 6.863678 25 C 10.632743 8.976959 8.576158 2.459519 5.388706 26 C 11.809122 10.034553 9.738465 3.740802 4.831560 27 C 13.044714 11.337135 10.974249 4.879433 3.508943 28 C 13.219852 11.685831 11.179285 5.072690 2.596043 29 C 12.190262 10.801965 10.192239 4.226146 3.509797 30 C 10.861627 9.427700 8.851502 2.840428 4.833352 31 C 14.582164 13.094841 12.552058 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574517 16.182835 33 H 2.152160 3.226364 2.129239 7.331998 14.510163 34 H 5.895005 4.214741 4.477264 4.116607 11.220777 35 H 7.441459 6.894010 6.567418 5.477853 10.938880 36 H 6.024831 4.877573 4.033135 2.565609 9.716570 37 H 10.052842 8.029284 8.069308 3.351046 7.730367 38 H 11.846867 9.943932 9.783165 4.094961 5.635286 39 H 13.955640 12.176016 11.877764 5.845009 3.487528 40 H 12.512588 11.281437 10.571944 4.860843 3.489039 41 H 10.084647 8.801823 8.125707 2.466602 5.652096 42 H 3.931538 3.305283 2.069538 4.941975 12.125072 43 H 4.147163 2.791328 2.085827 5.110460 12.428299 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061888 3.621133 1.516425 0.000000 15 C 4.647920 4.124075 2.680292 1.557453 0.000000 16 C 5.049933 5.058970 3.892550 2.586948 1.483312 17 C 5.760131 5.748459 4.984270 3.820740 2.455872 18 C 6.313675 5.870184 5.296402 4.363826 2.818297 19 C 5.746466 4.919467 4.477550 3.860361 2.418093 20 C 4.810191 3.856842 3.151128 2.664018 1.473462 21 C 5.480404 4.792421 2.596560 1.471149 1.575846 22 C 6.615750 6.176491 3.879451 2.616818 2.673014 23 C 8.507641 8.405160 6.080998 4.784747 4.870119 24 C 8.801969 8.378537 6.031571 4.829486 4.729161 25 C 10.202458 9.648817 7.308499 6.184282 5.972992 26 C 11.285511 10.869155 8.485071 7.328238 7.194326 27 C 12.578951 12.061816 9.689569 8.579894 8.373494 28 C 12.890056 12.166687 9.867978 8.845862 8.517343 29 C 11.964012 11.098974 8.885330 7.934002 7.524319 30 C 10.598100 9.794294 7.557681 6.563161 6.189244 31 C 14.290113 13.506019 11.229930 10.244077 9.880360 32 H 1.080290 3.136232 4.463325 4.878594 5.415072 33 H 3.151654 1.080343 2.873779 4.066948 4.436017 34 H 5.147557 5.493087 4.171405 2.767514 2.225508 35 H 7.380605 6.918984 6.322497 5.350974 3.796153 36 H 5.950129 4.885930 2.759032 2.183465 2.210292 37 H 9.279439 9.328205 7.024295 5.724355 5.842018 38 H 11.210363 10.981371 8.581444 7.379681 7.365496 39 H 13.431308 13.001453 10.604209 9.474250 9.314138 40 H 12.396181 11.381514 9.273432 8.418423 7.926537 41 H 9.922830 8.983652 6.847478 5.938812 5.480191 42 H 4.144538 2.665385 1.087203 2.176635 2.904763 43 H 3.898656 3.169924 1.093477 2.117806 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443462 2.735646 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650191 22 C 3.092069 4.135619 4.650931 4.581432 3.877639 23 C 4.717879 5.570420 6.309128 6.613161 6.136982 24 C 4.832115 5.572829 6.002698 6.183103 5.778297 25 C 6.092468 6.659777 6.901281 7.105800 6.848118 26 C 7.170155 7.726231 8.081809 8.395049 8.155487 27 C 8.378417 8.831690 9.054407 9.368369 9.219912 28 C 8.653590 9.007997 9.004825 9.229128 9.165681 29 C 7.795609 8.123210 7.972146 8.082894 8.033468 30 C 6.481421 6.907606 6.852227 6.937634 6.791365 31 C 10.020950 10.304171 10.217915 10.446548 10.450594 32 H 5.575811 6.209451 6.889959 6.476533 5.649857 33 H 5.543331 6.148788 6.025358 4.906039 3.891018 34 H 1.082943 2.109769 3.401564 3.835097 3.432907 35 H 3.302639 2.193088 1.088387 2.161703 3.331189 36 H 3.478507 4.385982 4.370390 3.695241 2.727882 37 H 5.536808 6.331522 7.160074 7.571316 7.140294 38 H 7.223424 7.854170 8.393163 8.769716 8.466686 39 H 9.243857 9.698792 9.993739 10.365134 10.216870 40 H 8.290549 8.529924 8.197649 8.226405 8.252862 41 H 5.926690 6.327107 6.120589 6.070905 5.926322 42 H 4.311567 5.250147 5.265738 4.247084 2.947442 43 H 4.673253 5.868689 6.282952 5.517898 4.193259 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539707 1.475107 0.000000 26 C 6.098032 4.721839 3.022628 2.507133 1.401153 27 C 7.283180 5.974000 4.405823 3.778388 2.421975 28 C 7.450128 6.306092 5.207645 4.267653 2.792664 29 C 6.488887 5.518128 4.953597 3.764627 2.421892 30 C 5.127314 4.131977 3.772416 2.485491 1.400559 31 C 8.831183 7.726950 6.621614 5.705808 4.230831 32 H 6.307784 7.332220 9.053358 9.470013 10.900787 33 H 5.003438 6.454748 8.788992 8.599174 9.773282 34 H 2.963986 3.065771 4.268619 4.684845 6.032807 35 H 4.862160 5.264435 6.676038 6.282130 6.995408 36 H 1.085500 2.131132 4.486126 3.910816 4.943569 37 H 4.931602 3.482909 1.080095 2.212209 2.944572 38 H 6.292927 4.840244 2.722849 2.734352 2.162112 39 H 8.228059 6.868841 5.068354 4.654512 3.406394 40 H 6.951577 6.156449 5.896747 4.634855 3.406445 41 H 4.471016 3.733551 4.038666 2.675805 2.146679 42 H 2.751544 4.143822 6.478740 6.199388 7.343616 43 H 3.082643 4.110001 6.087915 6.126985 7.400608 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922104 13.243372 13.627530 12.755011 11.378675 33 H 11.051212 12.174158 12.159937 11.019244 9.770190 34 H 6.964271 8.243575 8.691045 7.976467 6.645888 35 H 8.124618 8.981082 8.850667 7.836146 6.842675 36 H 6.262141 7.326703 7.310486 6.225609 4.935247 37 H 2.912497 4.246263 5.282271 5.310430 4.312340 38 H 1.084601 2.133520 3.386020 3.874368 3.403509 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408040 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394223 2.148045 1.083448 42 H 8.601971 9.716882 9.742129 8.658632 7.391381 43 H 8.489967 9.705041 9.958663 9.056240 7.743241 31 32 33 34 35 31 C 0.000000 32 H 15.041382 0.000000 33 H 13.450711 4.167569 0.000000 34 H 10.088300 5.542248 6.116196 0.000000 35 H 9.978035 7.926820 7.016522 4.185973 0.000000 36 H 8.629783 6.874845 4.862096 3.974844 5.106810 37 H 6.624615 9.746145 9.766719 4.959509 7.468623 38 H 4.587106 11.773283 11.261047 6.856994 8.500164 39 H 2.673356 14.056247 13.152350 9.028268 9.903734 40 H 2.673816 13.231958 11.204449 8.591833 7.996124 41 H 4.601125 10.751207 8.889229 6.242746 6.149385 42 H 11.050342 5.193886 2.567922 4.796735 6.233317 43 H 11.319791 4.805308 3.522058 4.759617 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611018 2.251701 0.000000 39 H 8.325637 4.699129 2.460954 0.000000 40 H 6.548775 6.332356 4.958549 4.300514 0.000000 41 H 4.133230 4.785230 4.295366 4.958039 2.483774 42 H 2.487933 7.486296 8.829284 10.683343 8.927326 43 H 3.234442 6.967948 8.516817 10.571717 9.498269 41 42 43 41 H 0.000000 42 H 6.577013 0.000000 43 H 7.120503 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267934 0.0637216 0.0618059 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5468900213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000025 0.000008 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000044 -0.000024 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1959 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1769 1272. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000000385 -0.000000797 2 9 -0.000000255 0.000000600 0.000000442 3 9 -0.000000551 0.000001457 0.000000751 4 8 -0.000000086 0.000000582 -0.000000743 5 1 0.000000145 0.000001294 -0.000000808 6 7 -0.000000350 0.000002759 -0.000000626 7 7 -0.000000236 0.000002345 -0.000000605 8 7 0.000000080 0.000001627 -0.000000732 9 7 0.000000107 -0.000000540 0.000000161 10 7 0.000000202 -0.000003476 0.000000866 11 6 -0.000000157 0.000002448 -0.000000746 12 6 -0.000000958 0.000002471 0.000000212 13 6 0.000000160 0.000001197 -0.000000356 14 6 0.000000163 0.000001496 -0.000000478 15 6 -0.000000424 0.000000404 0.000000028 16 6 -0.000000148 0.000000720 0.000000138 17 6 -0.000000453 0.000001140 0.000000301 18 6 -0.000000754 0.000000476 0.000001041 19 6 -0.000000647 0.000000760 0.000000973 20 6 -0.000000438 0.000001339 0.000000542 21 6 -0.000000069 0.000000246 0.000000146 22 6 0.000000047 -0.000000081 -0.000000332 23 6 0.000000341 -0.000000881 -0.000000567 24 6 0.000000493 -0.000001082 -0.000000329 25 6 0.000000413 -0.000001643 -0.000000049 26 6 0.000000501 -0.000002127 -0.000000178 27 6 0.000000581 -0.000002759 -0.000000028 28 6 0.000000314 -0.000002592 0.000000478 29 6 0.000000201 -0.000002106 0.000000679 30 6 0.000000268 -0.000001592 0.000000512 31 6 0.000000750 -0.000003373 0.000000631 32 1 -0.000000241 0.000002795 -0.000000914 33 1 -0.000000606 0.000002223 0.000000074 34 1 0.000000010 0.000000585 -0.000000277 35 1 -0.000000574 0.000000444 0.000001321 36 1 -0.000000180 0.000000384 0.000000053 37 1 0.000000676 -0.000001196 -0.000000995 38 1 0.000000677 -0.000001987 -0.000000595 39 1 0.000000752 -0.000002969 -0.000000250 40 1 0.000000034 -0.000002210 0.000001047 41 1 -0.000000040 -0.000001303 0.000000748 42 1 -0.000000159 0.000001189 -0.000000071 43 1 -0.000000146 0.000001321 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000088 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 DE= -1.34D-10 DEPred=-1.20D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.12D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00211 0.00358 0.00835 0.00996 0.01091 Eigenvalues --- 0.01299 0.01456 0.01554 0.01688 0.01786 Eigenvalues --- 0.01815 0.01871 0.01904 0.02018 0.02087 Eigenvalues --- 0.02113 0.02145 0.02151 0.02182 0.02194 Eigenvalues --- 0.02206 0.02212 0.02220 0.02269 0.02343 Eigenvalues --- 0.02437 0.02473 0.02518 0.02578 0.02589 Eigenvalues --- 0.02834 0.02992 0.03526 0.04644 0.04816 Eigenvalues --- 0.05795 0.05921 0.06602 0.06859 0.07009 Eigenvalues --- 0.08308 0.08472 0.09162 0.10321 0.12495 Eigenvalues --- 0.13013 0.14618 0.15780 0.15800 0.15945 Eigenvalues --- 0.15999 0.16001 0.16004 0.16013 0.16086 Eigenvalues --- 0.16272 0.16821 0.17786 0.20310 0.20829 Eigenvalues --- 0.21966 0.22250 0.22711 0.22851 0.23568 Eigenvalues --- 0.23770 0.24065 0.24384 0.24589 0.24954 Eigenvalues --- 0.24979 0.25378 0.25936 0.26358 0.28083 Eigenvalues --- 0.28731 0.29746 0.30730 0.31251 0.32124 Eigenvalues --- 0.32854 0.33430 0.34262 0.34482 0.34916 Eigenvalues --- 0.34971 0.35110 0.35237 0.35298 0.35370 Eigenvalues --- 0.35418 0.35442 0.35575 0.35649 0.35864 Eigenvalues --- 0.35967 0.36023 0.36660 0.39989 0.41918 Eigenvalues --- 0.42468 0.43026 0.44539 0.45749 0.46452 Eigenvalues --- 0.46504 0.47646 0.48086 0.48777 0.49493 Eigenvalues --- 0.50761 0.51077 0.51531 0.52334 0.53785 Eigenvalues --- 0.55069 0.56309 0.57062 0.58562 0.61486 Eigenvalues --- 0.64382 0.66326 1.29597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.32178978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11069650D-03 Quartic linear search produced a step of -0.08363. Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 -0.00000 0.00000 0.00000 2.74883 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 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-0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 0.00000 -0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 -0.00000 0.00000 -0.00000 2.64667 R39 2.61858 -0.00000 0.00000 -0.00000 0.00000 2.61858 R40 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R43 2.64355 0.00000 -0.00000 0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 -0.00000 0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 0.00000 1.87048 A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 0.00000 -0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 0.00000 1.91161 A6 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21651 -0.00000 -0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 -0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 -0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 -0.00000 0.00000 0.00000 1.96164 A19 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 -0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 -0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 -0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 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-3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.490413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606762 5.318301 7.278256 2 9 0 -1.117573 7.949377 3.829937 3 9 0 3.886715 9.618562 3.858135 4 8 0 3.104073 5.630774 4.900761 5 1 0 3.259485 5.388348 3.966189 6 7 0 5.281275 7.428697 0.957512 7 7 0 4.376840 6.028872 2.470993 8 7 0 4.959890 7.077839 3.090289 9 7 0 2.045518 7.545527 8.477224 10 7 0 -0.362018 9.394093 15.463747 11 6 0 4.592484 6.285992 1.193347 12 6 0 5.490424 7.901355 2.173753 13 6 0 4.932927 7.176709 4.541295 14 6 0 3.528673 6.933773 5.059559 15 6 0 2.414493 8.012844 4.918580 16 6 0 1.056030 7.523340 4.579203 17 6 0 0.112353 8.380446 4.146359 18 6 0 0.347020 9.811577 4.260621 19 6 0 1.636161 10.187603 4.203170 20 6 0 2.660906 9.352330 4.356311 21 6 0 3.059324 7.586276 6.291724 22 6 0 2.276039 6.926770 7.357078 23 6 0 0.975869 5.536138 8.857403 24 6 0 1.308861 6.770034 9.345532 25 6 0 0.949581 7.317670 10.667255 26 6 0 0.334681 6.521048 11.642203 27 6 0 -0.006328 7.050507 12.876514 28 6 0 0.270991 8.394669 13.152926 29 6 0 0.890033 9.199502 12.190649 30 6 0 1.225395 8.659675 10.957969 31 6 0 -0.079652 8.948452 14.433043 32 1 0 4.240182 5.626627 0.413508 33 1 0 6.002631 8.815458 2.436813 34 1 0 0.824394 6.471856 4.695367 35 1 0 -0.477010 10.448608 4.576458 36 1 0 3.686028 8.378498 6.689139 37 1 0 0.399228 4.753568 9.328226 38 1 0 0.126014 5.475419 11.443514 39 1 0 -0.481342 6.430846 13.628593 40 1 0 1.103066 10.239285 12.412098 41 1 0 1.704605 9.273161 10.204410 42 1 0 5.314113 8.155693 4.821110 43 1 0 5.575859 6.399881 4.964224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122057 0.000000 3 F 5.948753 5.275403 0.000000 4 O 2.827024 4.934053 4.195480 0.000000 5 H 3.702187 5.073073 4.277827 0.977930 0.000000 6 N 7.609706 7.033291 3.892804 4.849943 4.159663 7 N 5.593569 5.976925 3.879466 2.771676 1.973414 8 N 5.646106 6.184029 2.862965 2.969152 2.552049 9 N 2.567210 5.636091 5.387344 4.192601 5.145539 10 N 9.353632 11.747493 12.360920 11.736823 12.702563 11 C 6.846684 6.505629 4.324954 4.048407 3.204888 12 C 6.914546 6.812553 2.890990 4.276304 3.808558 13 C 4.691270 6.140977 2.742975 2.421536 2.515828 14 C 3.350538 4.912334 2.963057 1.379604 1.912135 15 C 3.671657 3.696574 2.422873 2.479938 2.917026 16 C 3.528511 2.338260 3.594812 2.807077 3.128768 17 C 4.628042 1.341141 3.982690 4.132821 4.346211 18 C 5.557212 2.407967 3.567729 5.048785 5.304158 19 C 5.759090 3.568194 2.346882 4.837984 5.071902 20 C 5.091402 4.064756 1.349692 3.787189 4.027858 21 C 2.868256 4.861965 3.276754 2.400160 3.206098 22 C 1.743937 5.000305 4.699216 2.898058 3.851239 23 C 1.714405 5.956647 7.080388 4.493687 5.400066 24 C 2.543601 6.140050 6.698580 4.927138 5.886537 25 C 3.989321 7.170851 7.764341 6.382782 7.345899 26 C 4.702002 8.073454 9.099629 7.342285 8.292085 27 C 6.078083 9.158787 10.152923 8.677723 9.634427 28 C 6.764619 9.436340 10.048110 9.152251 10.117569 29 C 6.301509 8.688774 8.864903 8.413100 9.369148 30 C 4.985028 7.536768 7.642626 7.028047 7.982737 31 C 8.198351 10.700528 11.314142 10.583359 11.548992 32 H 7.358990 6.765552 5.284500 4.628845 3.693249 33 H 7.415749 7.306722 2.672495 4.961339 4.648539 34 H 2.934980 2.589068 4.469958 2.438553 2.763215 35 H 6.161320 2.685845 4.499674 6.011726 6.319814 36 H 3.746360 5.606582 3.097195 3.329707 4.066619 37 H 2.445290 6.537971 8.108800 5.261951 6.110275 38 H 4.423423 8.101453 9.425841 7.190312 8.107811 39 H 6.776777 9.936014 11.167064 9.469444 10.413579 40 H 7.129244 9.155785 9.016889 9.036735 9.975726 41 H 4.920657 7.095843 6.719830 6.584389 7.511646 42 H 5.275681 6.510881 2.259375 3.356462 3.551138 43 H 4.719988 6.963446 3.799546 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618921 6.142587 0.000000 10 N 15.688862 14.233521 13.667121 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192200 14.598057 13 C 3.609480 2.431647 1.454621 4.895376 12.339092 14 C 4.488135 2.870349 2.438681 3.775503 11.377072 15 C 4.924401 3.711823 3.270463 3.608113 10.991697 16 C 5.565815 4.207821 4.201840 4.021709 11.134804 17 C 6.147546 5.150009 5.129394 4.815663 11.372589 18 C 6.398087 5.809567 5.488312 5.079333 11.233301 19 C 5.606489 5.273215 4.685757 5.041397 11.463985 20 C 4.703034 4.188582 3.472960 4.541494 11.511514 21 C 5.780633 4.331205 3.757639 2.409538 9.954887 22 C 7.087865 5.393831 5.042953 1.300279 8.874970 23 C 9.193834 7.252284 7.176968 2.307884 7.766436 24 C 9.304450 7.564463 7.249333 1.377683 6.863678 25 C 10.632733 8.976960 8.576160 2.459519 5.388706 26 C 11.809117 10.034558 9.738470 3.740803 4.831560 27 C 13.044707 11.337140 10.974255 4.879433 3.508943 28 C 13.219840 11.685832 11.179288 5.072689 2.596043 29 C 12.190247 10.801963 10.192239 4.226144 3.509796 30 C 10.861612 9.427698 8.851500 2.840426 4.833351 31 C 14.582151 13.094842 12.552062 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574512 16.182822 33 H 2.152160 3.226364 2.129239 7.331987 14.510154 34 H 5.894988 4.214729 4.477255 4.116596 11.220742 35 H 7.441403 6.893976 6.567394 5.477865 10.938843 36 H 6.024822 4.877572 4.033133 2.565612 9.716576 37 H 10.052839 8.029287 8.069309 3.351046 7.730367 38 H 11.846867 9.943940 9.783173 4.094962 5.635287 39 H 13.955635 12.176023 11.877772 5.845009 3.487530 40 H 12.512569 11.281433 10.571942 4.860841 3.489037 41 H 10.084629 8.801817 8.125703 2.466599 5.652095 42 H 3.931539 3.305283 2.069538 4.941982 12.125090 43 H 4.147166 2.791324 2.085828 5.110478 12.428341 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621127 1.516425 0.000000 15 C 4.647906 4.124058 2.680294 1.557455 0.000000 16 C 5.049907 5.058946 3.892547 2.586946 1.483311 17 C 5.760086 5.748421 4.984265 3.820738 2.455871 18 C 6.313627 5.870142 5.296400 4.363825 2.818296 19 C 5.746430 4.919432 4.477553 3.860365 2.418096 20 C 4.810173 3.856820 3.151131 2.664019 1.473461 21 C 5.480399 4.792412 2.596563 1.471149 1.575846 22 C 6.615747 6.176484 3.879454 2.616818 2.673013 23 C 8.507640 8.405155 6.081001 4.784747 4.870117 24 C 8.801966 8.378530 6.031578 4.829486 4.729154 25 C 10.202453 9.648810 7.308510 6.184282 5.972981 26 C 11.285510 10.869152 8.485084 7.328241 7.194316 27 C 12.578949 12.061812 9.689584 8.579897 8.373481 28 C 12.890049 12.166679 9.867992 8.845863 8.517326 29 C 11.964001 11.098963 8.885342 7.934001 7.524302 30 C 10.598090 9.794283 7.557691 6.563160 6.189230 31 C 14.290105 13.506012 11.229947 10.244078 9.880341 32 H 1.080290 3.136232 4.463325 4.878593 5.415057 33 H 3.151653 1.080343 2.873779 4.066940 4.435999 34 H 5.147542 5.493072 4.171403 2.767513 2.225507 35 H 7.380554 6.918942 6.322498 5.350976 3.796154 36 H 5.950124 4.885920 2.759037 2.183465 2.210290 37 H 9.279439 9.328201 7.024298 5.724355 5.842016 38 H 11.210366 10.981372 8.581458 7.379686 7.365489 39 H 13.431308 13.001452 10.604226 9.474254 9.314124 40 H 12.396166 11.381500 9.273443 8.418420 7.926518 41 H 9.922816 8.983637 6.847485 5.938809 5.480177 42 H 4.144538 2.665385 1.087202 2.176636 2.904773 43 H 3.898655 3.169929 1.093477 2.117805 3.549362 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752499 2.364537 1.344091 0.000000 20 C 2.443463 2.735646 2.360960 1.330878 0.000000 21 C 2.636261 3.730675 4.053879 3.626893 2.650190 22 C 3.092071 4.135629 4.650943 4.581442 3.877637 23 C 4.717880 5.570430 6.309139 6.613168 6.136978 24 C 4.832109 5.572832 6.002703 6.183105 5.778287 25 C 6.092455 6.659770 6.901276 7.105794 6.848102 26 C 7.170139 7.726219 8.081800 8.395039 8.155471 27 C 8.378397 8.831672 9.054390 9.368353 9.219891 28 C 8.653567 9.007975 9.004804 9.229108 9.165656 29 C 7.795587 8.123191 7.972129 8.082875 8.033442 30 C 6.481404 6.907595 6.852218 6.937622 6.791344 31 C 10.020922 10.304143 10.217887 10.446521 10.450565 32 H 5.575783 6.209402 6.889905 6.476494 5.649838 33 H 5.543308 6.148753 6.025319 4.906003 3.890994 34 H 1.082944 2.109770 3.401562 3.835101 3.432909 35 H 3.302637 2.193086 1.088387 2.161703 3.331187 36 H 3.478507 4.385987 4.370399 3.695248 2.727877 37 H 5.536808 6.331532 7.160084 7.571324 7.140290 38 H 7.223411 7.854161 8.393156 8.769709 8.466674 39 H 9.243836 9.698772 9.993719 10.365116 10.216849 40 H 8.290525 8.529903 8.197629 8.226382 8.252834 41 H 5.926675 6.327099 6.120585 6.070895 5.926301 42 H 4.311573 5.250154 5.265749 4.247099 2.947455 43 H 4.673248 5.868683 6.282952 5.517904 4.193264 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539707 1.475107 0.000000 26 C 6.098033 4.721840 3.022628 2.507133 1.401153 27 C 7.283181 5.974000 4.405823 3.778388 2.421975 28 C 7.450127 6.306092 5.207645 4.267653 2.792663 29 C 6.488885 5.518126 4.953597 3.764627 2.421892 30 C 5.127311 4.131976 3.772416 2.485490 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307779 7.332217 9.053358 9.470010 10.900781 33 H 5.003427 6.454738 8.788984 8.599165 9.773273 34 H 2.963984 3.065767 4.268613 4.684832 6.032788 35 H 4.862174 5.264453 6.676055 6.282141 6.995409 36 H 1.085500 2.131133 4.486128 3.910819 4.943573 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292930 4.840246 2.722850 2.734352 2.162112 39 H 8.228060 6.868841 5.068354 4.654512 3.406394 40 H 6.951574 6.156447 5.896747 4.634855 3.406445 41 H 4.471013 3.733548 4.038666 2.675804 2.146679 42 H 2.751548 4.143825 6.478741 6.199394 7.343626 43 H 3.082651 4.110010 6.087923 6.127002 7.400632 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922102 13.243368 13.627520 12.754998 11.378664 33 H 11.051207 12.174152 12.159928 11.019231 9.770177 34 H 6.964250 8.243549 8.691017 7.976441 6.645867 35 H 8.124612 8.981067 8.850648 7.836132 6.842671 36 H 6.262147 7.326709 7.310492 6.225612 4.935250 37 H 2.912497 4.246263 5.282271 5.310431 4.312341 38 H 1.084601 2.133520 3.386020 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601983 9.716895 9.742143 8.658644 7.391390 43 H 8.489996 9.705074 9.958697 9.056272 7.743267 31 32 33 34 35 31 C 0.000000 32 H 15.041372 0.000000 33 H 13.450702 4.167569 0.000000 34 H 10.088269 5.542232 6.116181 0.000000 35 H 9.978008 7.926762 7.016481 4.185970 0.000000 36 H 8.629789 6.874840 4.862083 3.974840 5.106825 37 H 6.624616 9.746146 9.766712 4.959503 7.468639 38 H 4.587106 11.773287 11.261045 6.856976 8.500159 39 H 2.673357 14.056245 13.152346 9.028242 9.903715 40 H 2.673816 13.231941 11.204433 8.591806 7.996106 41 H 4.601125 10.751192 8.889211 6.242727 6.149387 42 H 11.050358 5.193887 2.567921 4.796738 6.233332 43 H 11.319830 4.805306 3.522066 4.759609 7.292446 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611025 2.251701 0.000000 39 H 8.325644 4.699129 2.460953 0.000000 40 H 6.548777 6.332357 4.958549 4.300514 0.000000 41 H 4.133230 4.785231 4.295367 4.958039 2.483773 42 H 2.487938 7.486297 8.829296 10.683358 8.927338 43 H 3.234458 6.967953 8.516844 10.571752 9.498301 41 42 43 41 H 0.000000 42 H 6.577021 0.000000 43 H 7.120526 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267947 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5479707173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000041 -0.000018 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3037 2914. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2348 1830. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000000016 -0.000000882 2 9 -0.000000436 0.000000627 0.000000366 3 9 -0.000000642 0.000001242 0.000000557 4 8 0.000000062 0.000000864 -0.000000750 5 1 0.000000146 0.000001291 -0.000000899 6 7 -0.000000485 0.000002626 -0.000000135 7 7 -0.000000143 0.000001683 -0.000000716 8 7 -0.000000246 0.000001929 -0.000000470 9 7 0.000000104 -0.000000486 -0.000000180 10 7 0.000000583 -0.000003704 0.000001041 11 6 -0.000000186 0.000002830 -0.000000800 12 6 -0.000000334 0.000002484 -0.000000501 13 6 -0.000000342 0.000001419 -0.000000335 14 6 -0.000000074 0.000001249 -0.000000168 15 6 -0.000000465 0.000000678 0.000000106 16 6 -0.000000100 0.000000720 -0.000000020 17 6 -0.000000168 0.000000510 0.000000616 18 6 -0.000000825 0.000000965 0.000000980 19 6 -0.000000705 0.000000818 0.000001050 20 6 -0.000000099 0.000000990 0.000000753 21 6 -0.000000043 0.000000245 0.000000022 22 6 0.000000211 -0.000000206 -0.000000437 23 6 0.000000460 -0.000001083 -0.000000584 24 6 0.000000299 -0.000001052 -0.000000169 25 6 0.000000312 -0.000001629 -0.000000031 26 6 0.000000469 -0.000002101 -0.000000116 27 6 0.000000586 -0.000002712 -0.000000083 28 6 0.000000455 -0.000002633 0.000000592 29 6 0.000000195 -0.000002182 0.000000660 30 6 0.000000201 -0.000001498 0.000000531 31 6 0.000000240 -0.000003109 0.000000431 32 1 -0.000000204 0.000002756 -0.000000809 33 1 -0.000000507 0.000002203 0.000000136 34 1 0.000000025 0.000000724 -0.000000350 35 1 -0.000000646 0.000000443 0.000001330 36 1 -0.000000156 0.000000259 0.000000093 37 1 0.000000722 -0.000001234 -0.000000898 38 1 0.000000730 -0.000002020 -0.000000620 39 1 0.000000805 -0.000002960 -0.000000203 40 1 0.000000065 -0.000002240 0.000001089 41 1 -0.000000006 -0.000001319 0.000000693 42 1 -0.000000192 0.000001327 -0.000000086 43 1 -0.000000052 0.000001302 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000103 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 24 DE= -6.82D-12 DEPred=-2.49D-11 R= 2.74D-01 Trust test= 2.74D-01 RLast= 9.44D-05 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00236 0.00308 0.00810 0.00975 0.01094 Eigenvalues --- 0.01273 0.01471 0.01569 0.01691 0.01807 Eigenvalues --- 0.01832 0.01869 0.01916 0.02016 0.02083 Eigenvalues --- 0.02116 0.02145 0.02152 0.02182 0.02195 Eigenvalues --- 0.02206 0.02209 0.02243 0.02274 0.02348 Eigenvalues --- 0.02487 0.02497 0.02548 0.02586 0.02639 Eigenvalues --- 0.02940 0.03129 0.03736 0.04611 0.04954 Eigenvalues --- 0.05812 0.05896 0.06691 0.06845 0.06965 Eigenvalues --- 0.08234 0.08469 0.09162 0.10237 0.12346 Eigenvalues --- 0.13033 0.14550 0.15790 0.15840 0.15962 Eigenvalues --- 0.16000 0.16001 0.16006 0.16022 0.16076 Eigenvalues --- 0.16313 0.16830 0.17787 0.20156 0.20951 Eigenvalues --- 0.21989 0.22278 0.22723 0.22883 0.23662 Eigenvalues --- 0.23841 0.24198 0.24402 0.24578 0.24965 Eigenvalues --- 0.24981 0.25385 0.25958 0.26372 0.28013 Eigenvalues --- 0.28922 0.29720 0.30895 0.31243 0.32770 Eigenvalues --- 0.32952 0.33522 0.34236 0.34483 0.34908 Eigenvalues --- 0.34988 0.35105 0.35242 0.35302 0.35377 Eigenvalues --- 0.35417 0.35444 0.35557 0.35665 0.35901 Eigenvalues --- 0.35971 0.36026 0.37067 0.39949 0.41936 Eigenvalues --- 0.42490 0.43603 0.44355 0.45755 0.46355 Eigenvalues --- 0.46498 0.47466 0.47989 0.48710 0.49541 Eigenvalues --- 0.50651 0.50923 0.51710 0.52375 0.53861 Eigenvalues --- 0.54964 0.56326 0.57032 0.58552 0.61935 Eigenvalues --- 0.64385 0.66593 1.29643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.45712855D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35807240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 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2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 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-0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12874 -0.00000 0.00000 -0.00000 -0.00000 3.12874 D100 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.556498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606745 5.318314 7.278245 2 9 0 -1.117593 7.949393 3.829944 3 9 0 3.886693 9.618558 3.858085 4 8 0 3.104065 5.630783 4.900760 5 1 0 3.259486 5.388351 3.966191 6 7 0 5.281325 7.428659 0.957520 7 7 0 4.376859 6.028860 2.471006 8 7 0 4.959901 7.077833 3.090296 9 7 0 2.045497 7.545539 8.477215 10 7 0 -0.361977 9.394066 15.463770 11 6 0 4.592526 6.285960 1.193359 12 6 0 5.490454 7.901334 2.173758 13 6 0 4.932919 7.176722 4.541301 14 6 0 3.528660 6.933784 5.059554 15 6 0 2.414481 8.012850 4.918564 16 6 0 1.056017 7.523347 4.579189 17 6 0 0.112336 8.380458 4.146361 18 6 0 0.347006 9.811589 4.260633 19 6 0 1.636146 10.187608 4.203169 20 6 0 2.660893 9.352335 4.356291 21 6 0 3.059304 7.586291 6.291715 22 6 0 2.276017 6.926785 7.357067 23 6 0 0.975856 5.536147 8.857394 24 6 0 1.308845 6.770044 9.345524 25 6 0 0.949573 7.317674 10.667252 26 6 0 0.334688 6.521045 11.642203 27 6 0 -0.006310 7.050497 12.876520 28 6 0 0.271005 8.394659 13.152934 29 6 0 0.890032 9.199499 12.190653 30 6 0 1.225383 8.659679 10.957968 31 6 0 -0.079624 8.948433 14.433059 32 1 0 4.240236 5.626585 0.413524 33 1 0 6.002662 8.815438 2.436815 34 1 0 0.824383 6.471862 4.695343 35 1 0 -0.477018 10.448618 4.576489 36 1 0 3.686005 8.378515 6.689130 37 1 0 0.399220 4.753574 9.328219 38 1 0 0.126025 5.475415 11.443512 39 1 0 -0.481312 6.430829 13.628602 40 1 0 1.103062 10.239282 12.412105 41 1 0 1.704582 9.273171 10.204406 42 1 0 5.314096 8.155711 4.821109 43 1 0 5.575850 6.399903 4.964247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122048 0.000000 3 F 5.948761 5.275393 0.000000 4 O 2.827020 4.934065 4.195477 0.000000 5 H 3.702183 5.073098 4.277818 0.977930 0.000000 6 N 7.609708 7.033358 3.892805 4.849944 4.159662 7 N 5.593564 5.976969 3.879457 2.771674 1.973411 8 N 5.646103 6.184062 2.862964 2.969151 2.552048 9 N 2.567209 5.636077 5.387371 4.192599 5.145538 10 N 9.353632 11.747508 12.360967 11.736819 12.702561 11 C 6.846683 6.505693 4.324948 4.048407 3.204886 12 C 6.914549 6.812602 2.890998 4.276306 3.808559 13 C 4.691266 6.140988 2.742980 2.421537 2.515829 14 C 3.350536 4.912339 2.963060 1.379605 1.912135 15 C 3.671656 3.696575 2.422875 2.479937 2.917026 16 C 3.528509 2.338260 3.594806 2.807082 3.128778 17 C 4.628032 1.341141 3.982683 4.132829 4.346230 18 C 5.557197 2.407969 3.567729 5.048790 5.304175 19 C 5.759079 3.568190 2.346883 4.837983 5.071909 20 C 5.091402 4.064756 1.349692 3.787189 4.027860 21 C 2.868256 4.861957 3.276772 2.400161 3.206099 22 C 1.743937 5.000292 4.699233 2.898056 3.851238 23 C 1.714405 5.956639 7.080406 4.493683 5.400063 24 C 2.543600 6.140040 6.698605 4.927134 5.886535 25 C 3.989321 7.170845 7.764373 6.382779 7.345896 26 C 4.702001 8.073456 9.099660 7.342279 8.292080 27 C 6.078082 9.158793 10.152959 8.677716 9.634423 28 C 6.764619 9.436345 10.048151 9.152247 10.117567 29 C 6.301510 8.688773 8.864946 8.413098 9.369148 30 C 4.985029 7.536761 7.642666 7.028045 7.982738 31 C 8.198351 10.700538 11.314186 10.583355 11.548989 32 H 7.358988 6.765626 5.284491 4.628844 3.693247 33 H 7.415754 7.306768 2.672515 4.961342 4.648540 34 H 2.934987 2.589070 4.469948 2.438557 2.763220 35 H 6.161297 2.685850 4.499675 6.011726 6.319828 36 H 3.746359 5.606571 3.097225 3.329708 4.066619 37 H 2.445290 6.537968 8.108817 5.261946 6.110271 38 H 4.423422 8.101455 9.425866 7.190303 8.107804 39 H 6.776776 9.936025 11.167098 9.469436 10.413573 40 H 7.129245 9.155784 9.016936 9.036735 9.975728 41 H 4.920659 7.095831 6.719872 6.584391 7.511649 42 H 5.275680 6.510883 2.259384 3.356463 3.551139 43 H 4.719981 6.963457 3.799551 2.589459 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187188 6.618921 6.142588 0.000000 10 N 15.688880 14.233520 13.667120 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818468 15.422452 12 C 1.321511 2.198775 1.341523 7.192210 14.598069 13 C 3.609480 2.431648 1.454621 4.895370 12.339078 14 C 4.488142 2.870350 2.438683 3.775503 11.377071 15 C 4.924423 3.711831 3.270471 3.608119 10.991717 16 C 5.565850 4.207840 4.201856 4.021712 11.134828 17 C 6.147607 5.150047 5.129424 4.815651 11.372603 18 C 6.398157 5.809606 5.488343 5.079312 11.233310 19 C 5.606546 5.273242 4.685780 5.041385 11.464002 20 C 4.703066 4.188595 3.472972 4.541502 11.511541 21 C 5.780645 4.331208 3.757643 2.409538 9.954888 22 C 7.087874 5.393830 5.042954 1.300279 8.874971 23 C 9.193839 7.252279 7.176965 2.307884 7.766436 24 C 9.304460 7.564460 7.249332 1.377683 6.863678 25 C 10.632745 8.976958 8.576159 2.459519 5.388706 26 C 11.809124 10.034552 9.738465 3.740803 4.831559 27 C 13.044717 11.337135 10.974250 4.879433 3.508943 28 C 13.219856 11.685831 11.179287 5.072690 2.596043 29 C 12.190267 10.801965 10.192242 4.226146 3.509797 30 C 10.861631 9.427700 8.851504 2.840428 4.833351 31 C 14.582168 13.094841 12.552060 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574519 16.182836 33 H 2.152160 3.226364 2.129239 7.332000 14.510169 34 H 5.895007 4.214737 4.477263 4.116608 11.220773 35 H 7.441479 6.894015 6.567423 5.477829 10.938839 36 H 6.024834 4.877575 4.033137 2.565611 9.716573 37 H 10.052842 8.029280 8.069305 3.351046 7.730367 38 H 11.846869 9.943930 9.783165 4.094961 5.635285 39 H 13.955642 12.176015 11.877764 5.845009 3.487528 40 H 12.512593 11.281438 10.571948 4.860843 3.489039 41 H 10.084652 8.801823 8.125710 2.466602 5.652096 42 H 3.931538 3.305283 2.069538 4.941979 12.125080 43 H 4.147161 2.791327 2.085827 5.110461 12.428305 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061890 3.621133 1.516425 0.000000 15 C 4.647922 4.124077 2.680292 1.557452 0.000000 16 C 5.049938 5.058973 3.892551 2.586948 1.483312 17 C 5.760143 5.748468 4.984273 3.820740 2.455872 18 C 6.313689 5.870195 5.296404 4.363824 2.818295 19 C 5.746476 4.919476 4.477553 3.860359 2.418092 20 C 4.810197 3.856847 3.151130 2.664017 1.473462 21 C 5.480407 4.792422 2.596561 1.471149 1.575846 22 C 6.615752 6.176491 3.879450 2.616817 2.673015 23 C 8.507641 8.405159 6.080995 4.784746 4.870122 24 C 8.801971 8.378538 6.031571 4.829485 4.729162 25 C 10.202460 9.648818 7.308501 6.184281 5.972992 26 C 11.285512 10.869157 8.485072 7.328238 7.194326 27 C 12.578953 12.061818 9.689571 8.579894 8.373494 28 C 12.890058 12.166689 9.867981 8.845862 8.517342 29 C 11.964015 11.098978 8.885333 7.934003 7.524318 30 C 10.598102 9.794297 7.557685 6.563161 6.189244 31 C 14.290115 13.506022 11.229934 10.244077 9.880358 32 H 1.080290 3.136232 4.463326 4.878597 5.415074 33 H 3.151654 1.080343 2.873779 4.066948 4.436019 34 H 5.147558 5.493087 4.171405 2.767515 2.225508 35 H 7.380621 6.918996 6.322497 5.350969 3.796150 36 H 5.950132 4.885932 2.759035 2.183466 2.210291 37 H 9.279438 9.328203 7.024291 5.724353 5.842022 38 H 11.210363 10.981371 8.581444 7.379681 7.365497 39 H 13.431309 13.001454 10.604210 9.474250 9.314137 40 H 12.396183 11.381518 9.273437 8.418423 7.926536 41 H 9.922833 8.983656 6.847482 5.938812 5.480190 42 H 4.144538 2.665385 1.087203 2.176636 2.904768 43 H 3.898654 3.169924 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735646 2.360962 1.330877 0.000000 21 C 2.636260 3.730666 4.053863 3.626879 2.650190 22 C 3.092070 4.135616 4.650923 4.581428 3.877639 23 C 4.717884 5.570422 6.309126 6.613161 6.136984 24 C 4.832115 5.572824 6.002686 6.183097 5.778296 25 C 6.092466 6.659766 6.901265 7.105792 6.848116 26 C 7.170152 7.726221 8.081794 8.395040 8.155486 27 C 8.378414 8.831678 9.054389 9.368359 9.219910 28 C 8.653585 9.007982 9.004803 9.229116 9.165678 29 C 7.795603 8.123193 7.972123 8.082880 8.033464 30 C 6.481416 6.907592 6.852206 6.937622 6.791362 31 C 10.020943 10.304154 10.217891 10.446534 10.450590 32 H 5.575816 6.209464 6.889975 6.476544 5.649862 33 H 5.543335 6.148796 6.025370 4.906049 3.891023 34 H 1.082943 2.109770 3.401564 3.835096 3.432907 35 H 3.302637 2.193089 1.088387 2.161703 3.331188 36 H 3.478506 4.385977 4.370379 3.695233 2.727878 37 H 5.536815 6.331528 7.160075 7.571319 7.140297 38 H 7.223423 7.854163 8.393151 8.769709 8.466686 39 H 9.243854 9.698781 9.993722 10.365124 10.216868 40 H 8.290542 8.529905 8.197623 8.226389 8.252857 41 H 5.926684 6.327092 6.120567 6.070892 5.926318 42 H 4.311572 5.250153 5.265743 4.247090 2.947448 43 H 4.673253 5.868690 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098033 4.721839 3.022627 2.507133 1.401153 27 C 7.283181 5.974000 4.405822 3.778388 2.421975 28 C 7.450128 6.306092 5.207645 4.267653 2.792663 29 C 6.488887 5.518128 4.953597 3.764627 2.421892 30 C 5.127314 4.131977 3.772416 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307787 7.332222 9.053359 9.470015 10.900788 33 H 5.003440 6.454748 8.788992 8.599175 9.773285 34 H 2.963989 3.065775 4.268628 4.684848 6.032808 35 H 4.862149 5.264421 6.676029 6.282111 6.995382 36 H 1.085500 2.131132 4.486127 3.910817 4.943571 37 H 4.931602 3.482909 1.080095 2.212209 2.944572 38 H 6.292928 4.840245 2.722849 2.734352 2.162112 39 H 8.228059 6.868841 5.068354 4.654512 3.406394 40 H 6.951577 6.156449 5.896747 4.634855 3.406445 41 H 4.471016 3.733551 4.038667 2.675805 2.146680 42 H 2.751547 4.143823 6.478738 6.199390 7.343620 43 H 3.082643 4.109999 6.087907 6.126983 7.400608 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922105 13.243374 13.627531 12.755013 11.378677 33 H 11.051214 12.174161 12.159941 11.019249 9.770195 34 H 6.964272 8.243575 8.691043 7.976465 6.645887 35 H 8.124593 8.981052 8.850633 7.836110 6.842642 36 H 6.262143 7.326705 7.310489 6.225611 4.935249 37 H 2.912497 4.246262 5.282271 5.310431 4.312341 38 H 1.084601 2.133520 3.386020 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601974 9.716886 9.742134 8.658639 7.391387 43 H 8.489967 9.705042 9.958666 9.056245 7.743245 31 32 33 34 35 31 C 0.000000 32 H 15.041384 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088298 5.542249 6.116197 0.000000 35 H 9.977998 7.926839 7.016533 4.185972 0.000000 36 H 8.629785 6.874848 4.862097 3.974845 5.106794 37 H 6.624615 9.746146 9.766717 4.959519 7.468619 38 H 4.587106 11.773284 11.261048 6.856997 8.500142 39 H 2.673357 14.056248 13.152352 9.028269 9.903706 40 H 2.673816 13.231961 11.204455 8.591830 7.996083 41 H 4.601125 10.751209 8.889234 6.242745 6.149350 42 H 11.050349 5.193887 2.567921 4.796738 6.233319 43 H 11.319796 4.805306 3.522058 4.759614 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611020 2.251700 0.000000 39 H 8.325639 4.699129 2.460953 0.000000 40 H 6.548777 6.332357 4.958549 4.300514 0.000000 41 H 4.133232 4.785231 4.295367 4.958039 2.483774 42 H 2.487937 7.486294 8.829286 10.683347 8.927334 43 H 3.234446 6.967937 8.516815 10.571717 9.498276 41 42 43 41 H 0.000000 42 H 6.577020 0.000000 43 H 7.120509 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267934 0.0637217 0.0618059 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5467843836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000033 0.000014 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000000249 -0.000000875 2 9 -0.000000323 0.000000618 0.000000403 3 9 -0.000000550 0.000001376 0.000000680 4 8 0.000000082 0.000000870 -0.000000741 5 1 0.000000143 0.000001344 -0.000000899 6 7 -0.000000590 0.000002842 -0.000000475 7 7 0.000000121 0.000002037 -0.000000525 8 7 -0.000000308 0.000001823 -0.000000649 9 7 0.000000005 -0.000000490 0.000000136 10 7 0.000000408 -0.000003562 0.000000909 11 6 -0.000000286 0.000002758 -0.000000726 12 6 -0.000000456 0.000002109 0.000000004 13 6 -0.000000117 0.000001294 -0.000000563 14 6 0.000000193 0.000000933 -0.000000501 15 6 -0.000000340 0.000000841 0.000000081 16 6 -0.000000137 0.000000619 0.000000146 17 6 -0.000000413 0.000000887 0.000000526 18 6 -0.000000704 0.000000615 0.000000928 19 6 -0.000000482 0.000000880 0.000001114 20 6 -0.000000513 0.000001100 0.000000568 21 6 -0.000000203 0.000000317 -0.000000062 22 6 0.000000178 -0.000000330 -0.000000163 23 6 0.000000547 -0.000000945 -0.000000627 24 6 0.000000447 -0.000001002 -0.000000336 25 6 0.000000375 -0.000001567 -0.000000033 26 6 0.000000563 -0.000002116 -0.000000176 27 6 0.000000539 -0.000002649 -0.000000049 28 6 0.000000424 -0.000002598 0.000000507 29 6 0.000000210 -0.000002181 0.000000726 30 6 0.000000192 -0.000001657 0.000000471 31 6 0.000000399 -0.000003265 0.000000625 32 1 -0.000000267 0.000002778 -0.000000901 33 1 -0.000000562 0.000002278 0.000000106 34 1 -0.000000020 0.000000584 -0.000000251 35 1 -0.000000655 0.000000456 0.000001260 36 1 -0.000000102 0.000000327 0.000000123 37 1 0.000000669 -0.000001182 -0.000000970 38 1 0.000000704 -0.000002003 -0.000000626 39 1 0.000000744 -0.000002938 -0.000000228 40 1 0.000000043 -0.000002238 0.000001081 41 1 0.000000020 -0.000001320 0.000000695 42 1 -0.000000288 0.000001316 -0.000000054 43 1 -0.000000002 0.000001290 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000078 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 25 DE= 1.32D-11 DEPred=-2.56D-11 R=-5.16D-01 Trust test=-5.16D-01 RLast= 1.01D-04 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00217 0.00286 0.00733 0.00971 0.01099 Eigenvalues --- 0.01317 0.01492 0.01590 0.01687 0.01801 Eigenvalues --- 0.01828 0.01870 0.01934 0.02010 0.02086 Eigenvalues --- 0.02114 0.02145 0.02152 0.02181 0.02188 Eigenvalues --- 0.02206 0.02207 0.02247 0.02253 0.02379 Eigenvalues --- 0.02481 0.02500 0.02557 0.02586 0.02657 Eigenvalues --- 0.02914 0.03115 0.03796 0.04838 0.04901 Eigenvalues --- 0.05820 0.05892 0.06644 0.06884 0.07005 Eigenvalues --- 0.08251 0.08462 0.09151 0.10314 0.12516 Eigenvalues --- 0.12958 0.14376 0.15781 0.15822 0.15962 Eigenvalues --- 0.15999 0.16000 0.16005 0.16014 0.16071 Eigenvalues --- 0.16294 0.16806 0.17871 0.20177 0.20939 Eigenvalues --- 0.21979 0.22364 0.22667 0.22867 0.23604 Eigenvalues --- 0.23838 0.24144 0.24366 0.24581 0.24982 Eigenvalues --- 0.25000 0.25407 0.25950 0.26381 0.27990 Eigenvalues --- 0.28983 0.29786 0.30758 0.31261 0.32760 Eigenvalues --- 0.33082 0.33626 0.34274 0.34466 0.34940 Eigenvalues --- 0.34990 0.35103 0.35243 0.35296 0.35379 Eigenvalues --- 0.35416 0.35446 0.35548 0.35659 0.35901 Eigenvalues --- 0.35955 0.36032 0.37240 0.39944 0.41937 Eigenvalues --- 0.42485 0.43491 0.44515 0.45762 0.46317 Eigenvalues --- 0.46533 0.47660 0.48038 0.48702 0.49464 Eigenvalues --- 0.50636 0.51040 0.51694 0.52376 0.53800 Eigenvalues --- 0.54897 0.56182 0.56840 0.58580 0.62048 Eigenvalues --- 0.64351 0.67125 1.29652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.11882048D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16847751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11828 A25 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A26 2.03448 0.00000 0.00000 -0.00000 -0.00000 2.03448 A27 2.14689 -0.00000 0.00000 -0.00000 -0.00000 2.14689 A28 1.94534 0.00000 0.00000 0.00000 0.00000 1.94534 A29 2.07692 -0.00000 0.00000 0.00000 0.00000 2.07692 A30 2.10617 0.00000 0.00000 -0.00000 -0.00000 2.10617 A31 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A33 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A34 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A35 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A36 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A37 2.01150 0.00000 0.00000 0.00000 0.00000 2.01151 A38 2.06742 -0.00000 0.00000 -0.00000 -0.00000 2.06742 A39 2.18318 -0.00000 0.00000 -0.00000 -0.00000 2.18318 A40 2.16277 0.00000 0.00000 -0.00000 -0.00000 2.16277 A41 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 0.00000 0.00000 -0.00000 -0.00000 2.13298 A43 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 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0.00000 2.10027 A63 2.07624 0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A65 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A66 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A67 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A68 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A69 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A70 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A71 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A72 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A73 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A74 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A75 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A76 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A77 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00951 0.00000 0.00000 -0.00000 -0.00000 0.00951 D2 3.13884 0.00000 0.00000 0.00001 0.00001 3.13884 D3 -0.01076 0.00000 0.00000 0.00000 0.00000 -0.01075 D4 3.12639 -0.00000 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D78 -1.96604 0.00000 0.00000 0.00002 0.00002 -1.96601 D79 -2.74434 -0.00000 0.00000 0.00001 0.00001 -2.74434 D80 0.38431 0.00000 0.00000 0.00002 0.00002 0.38433 D81 0.01035 -0.00000 0.00000 -0.00000 -0.00000 0.01034 D82 -3.13916 -0.00000 0.00000 -0.00001 -0.00001 -3.13917 D83 -3.12632 0.00000 0.00000 0.00000 0.00000 -3.12631 D84 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D85 -3.01457 -0.00000 0.00000 -0.00001 -0.00001 -3.01458 D86 0.12788 -0.00000 0.00000 -0.00001 -0.00001 0.12787 D87 0.13528 -0.00000 0.00000 -0.00001 -0.00001 0.13527 D88 -3.00547 0.00000 0.00000 -0.00000 -0.00000 -3.00547 D89 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13349 D90 0.01733 0.00000 0.00000 0.00000 0.00000 0.01733 D91 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12874 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.107381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606787 5.318292 7.278262 2 9 0 -1.117578 7.949385 3.829980 3 9 0 3.886713 9.618555 3.858121 4 8 0 3.104080 5.630771 4.900760 5 1 0 3.259484 5.388349 3.966185 6 7 0 5.281270 7.428696 0.957502 7 7 0 4.376822 6.028881 2.470984 8 7 0 4.959887 7.077839 3.090279 9 7 0 2.045527 7.545524 8.477224 10 7 0 -0.362051 9.394104 15.463728 11 6 0 4.592464 6.286001 1.193337 12 6 0 5.490431 7.901349 2.173743 13 6 0 4.932932 7.176707 4.541285 14 6 0 3.528680 6.933771 5.059557 15 6 0 2.414500 8.012840 4.918584 16 6 0 1.056033 7.523338 4.579218 17 6 0 0.112352 8.380449 4.146391 18 6 0 0.347023 9.811579 4.260658 19 6 0 1.636164 10.187602 4.203192 20 6 0 2.660910 9.352326 4.356315 21 6 0 3.059337 7.586272 6.291725 22 6 0 2.276055 6.926765 7.357081 23 6 0 0.975890 5.536130 8.857408 24 6 0 1.308872 6.770031 9.345532 25 6 0 0.949583 7.317670 10.667252 26 6 0 0.334679 6.521050 11.642198 27 6 0 -0.006340 7.050512 12.876505 28 6 0 0.270974 8.394675 13.152914 29 6 0 0.890021 9.199506 12.190638 30 6 0 1.225392 8.659676 10.957963 31 6 0 -0.079679 8.948462 14.433027 32 1 0 4.240149 5.626642 0.413498 33 1 0 6.002652 8.815444 2.436803 34 1 0 0.824397 6.471854 4.695378 35 1 0 -0.477000 10.448610 4.576511 36 1 0 3.686042 8.378494 6.689137 37 1 0 0.399252 4.753557 9.328232 38 1 0 0.126015 5.475420 11.443511 39 1 0 -0.481358 6.430852 13.628582 40 1 0 1.103050 10.239291 12.412086 41 1 0 1.704605 9.273162 10.204405 42 1 0 5.314120 8.155691 4.821100 43 1 0 5.575865 6.399879 4.964211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122056 0.000000 3 F 5.948755 5.275401 0.000000 4 O 2.827021 4.934059 4.195477 0.000000 5 H 3.702184 5.073079 4.277819 0.977930 0.000000 6 N 7.609707 7.033314 3.892796 4.849945 4.159665 7 N 5.593564 5.976926 3.879448 2.771673 1.973411 8 N 5.646104 6.184039 2.862957 2.969152 2.552050 9 N 2.567209 5.636063 5.387349 4.192602 5.145538 10 N 9.353632 11.747431 12.360926 11.736824 12.702562 11 C 6.846681 6.505637 4.324937 4.048406 3.204887 12 C 6.914549 6.812577 2.890992 4.276308 3.808562 13 C 4.691268 6.140982 2.742974 2.421536 2.515829 14 C 3.350537 4.912336 2.963056 1.379605 1.912134 15 C 3.671658 3.696574 2.422873 2.479937 2.917021 16 C 3.528512 2.338260 3.594810 2.807079 3.128767 17 C 4.628040 1.341142 3.982689 4.132824 4.346214 18 C 5.557208 2.407968 3.567730 5.048786 5.304159 19 C 5.759088 3.568193 2.346883 4.837983 5.071900 20 C 5.091403 4.064757 1.349692 3.787188 4.027854 21 C 2.868256 4.861960 3.276759 2.400160 3.206097 22 C 1.743937 5.000294 4.699220 2.898058 3.851237 23 C 1.714405 5.956629 7.080392 4.493686 5.400064 24 C 2.543601 6.140020 6.698584 4.927138 5.886536 25 C 3.989321 7.170808 7.764345 6.382783 7.345898 26 C 4.702002 8.073409 9.099633 7.342286 8.292084 27 C 6.078082 9.158735 10.152928 8.677724 9.634427 28 C 6.764619 9.436284 10.048115 9.152252 10.117568 29 C 6.301509 8.688720 8.864909 8.413100 9.369146 30 C 4.985029 7.536721 7.642632 7.028047 7.982736 31 C 8.198351 10.700466 11.314147 10.583360 11.548991 32 H 7.358985 6.765555 5.284478 4.628843 3.693247 33 H 7.415756 7.306756 2.672514 4.961344 4.648544 34 H 2.934983 2.589069 4.469955 2.438556 2.763214 35 H 6.161314 2.685847 4.499675 6.011726 6.319815 36 H 3.746359 5.606575 3.097204 3.329707 4.066618 37 H 2.445290 6.537955 8.108803 5.261949 6.110272 38 H 4.423423 8.101411 9.425845 7.190313 8.107811 39 H 6.776777 9.935961 11.167068 9.469445 10.413579 40 H 7.129244 9.155730 9.016895 9.036736 9.975724 41 H 4.920658 7.095801 6.719836 6.584390 7.511644 42 H 5.275680 6.510885 2.259378 3.356462 3.551139 43 H 4.719984 6.963450 3.799545 2.589454 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618917 6.142589 0.000000 10 N 15.688866 14.233519 13.667127 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192207 14.598067 13 C 3.609479 2.431648 1.454621 4.895380 12.339103 14 C 4.488137 2.870345 2.438681 3.775504 11.377074 15 C 4.924405 3.711812 3.270462 3.608108 10.991688 16 C 5.565825 4.207813 4.201843 4.021696 11.134779 17 C 6.147565 5.150007 5.129402 4.815638 11.372541 18 C 6.398106 5.809563 5.488318 5.079305 11.233248 19 C 5.606501 5.273207 4.685759 5.041379 11.463952 20 C 4.703038 4.188570 3.472958 4.541488 11.511502 21 C 5.780636 4.331201 3.757640 2.409538 9.954888 22 C 7.087867 5.393826 5.042953 1.300279 8.874970 23 C 9.193836 7.252279 7.176968 2.307884 7.766436 24 C 9.304453 7.564459 7.249335 1.377683 6.863678 25 C 10.632736 8.976957 8.576163 2.459519 5.388706 26 C 11.809120 10.034556 9.738475 3.740803 4.831560 27 C 13.044710 11.337138 10.974260 4.879433 3.508943 28 C 13.219843 11.685829 11.179293 5.072689 2.596043 29 C 12.190250 10.801960 10.192244 4.226145 3.509796 30 C 10.861615 9.427694 8.851504 2.840427 4.833351 31 C 14.582155 13.094840 12.552068 6.477370 1.157876 32 H 2.151109 2.100887 3.128761 8.574506 16.182814 33 H 2.152160 3.226364 2.129239 7.332000 14.510172 34 H 5.894996 4.214722 4.477258 4.116585 11.220720 35 H 7.441423 6.893972 6.567399 5.477829 10.938771 36 H 6.024825 4.877569 4.033134 2.565615 9.716582 37 H 10.052840 8.029282 8.069308 3.351046 7.730367 38 H 11.846870 9.943939 9.783177 4.094962 5.635286 39 H 13.955639 12.176021 11.877777 5.845010 3.487529 40 H 12.512572 11.281429 10.571947 4.860842 3.489038 41 H 10.084632 8.801812 8.125706 2.466600 5.652095 42 H 3.931538 3.305283 2.069538 4.941988 12.125103 43 H 4.147164 2.791330 2.085828 5.110485 12.428359 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061884 3.621131 1.516425 0.000000 15 C 4.647899 4.124067 2.680293 1.557453 0.000000 16 C 5.049904 5.058960 3.892549 2.586947 1.483311 17 C 5.760091 5.748444 4.984268 3.820739 2.455871 18 C 6.313630 5.870165 5.296400 4.363824 2.818295 19 C 5.746427 4.919450 4.477552 3.860362 2.418095 20 C 4.810165 3.856831 3.151129 2.664017 1.473461 21 C 5.480397 4.792418 2.596563 1.471149 1.575847 22 C 6.615744 6.176489 3.879455 2.616818 2.673012 23 C 8.507637 8.405160 6.081002 4.784748 4.870115 24 C 8.801963 8.378537 6.031582 4.829487 4.729150 25 C 10.202450 9.648817 7.308516 6.184284 5.972975 26 C 11.285507 10.869160 8.485091 7.328243 7.194309 27 C 12.578946 12.061821 9.689593 8.579899 8.373473 28 C 12.890046 12.166688 9.868001 8.845865 8.517318 29 C 11.963998 11.098972 8.885350 7.934003 7.524294 30 C 10.598086 9.794291 7.557698 6.563161 6.189223 31 C 14.290102 13.506021 11.229957 10.244080 9.880331 32 H 1.080290 3.136232 4.463326 4.878590 5.415047 33 H 3.151654 1.080343 2.873779 4.066948 4.436017 34 H 5.147539 5.493083 4.171405 2.767515 2.225507 35 H 7.380559 6.918964 6.322496 5.350972 3.796151 36 H 5.950122 4.885926 2.759039 2.183465 2.210290 37 H 9.279435 9.328204 7.024298 5.724355 5.842015 38 H 11.210364 10.981379 8.581465 7.379688 7.365483 39 H 13.431306 13.001460 10.604235 9.474256 9.314116 40 H 12.396162 11.381509 9.273452 8.418422 7.926510 41 H 9.922812 8.983645 6.847491 5.938810 5.480170 42 H 4.144538 2.665384 1.087203 2.176636 2.904773 43 H 3.898658 3.169924 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344091 0.000000 20 C 2.443463 2.735647 2.360961 1.330878 0.000000 21 C 2.636260 3.730670 4.053871 3.626887 2.650189 22 C 3.092066 4.135618 4.650930 4.581434 3.877636 23 C 4.717873 5.570415 6.309124 6.613159 6.136977 24 C 4.832096 5.572807 6.002675 6.183088 5.778282 25 C 6.092437 6.659735 6.901239 7.105770 6.848094 26 C 7.170120 7.726183 8.081761 8.395015 8.155462 27 C 8.378375 8.831631 9.054345 9.368325 9.219881 28 C 8.653543 9.007931 9.004755 9.229077 9.165645 29 C 7.795564 8.123148 7.972080 8.082844 8.033432 30 C 6.481383 6.907556 6.852175 6.937595 6.791335 31 C 10.020897 10.304096 10.217834 10.446488 10.450553 32 H 5.575776 6.209400 6.889903 6.476486 5.649825 33 H 5.543331 6.148784 6.025352 4.906033 3.891016 34 H 1.082944 2.109770 3.401563 3.835100 3.432909 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385980 4.370388 3.695239 2.727875 37 H 5.536802 6.331519 7.160071 7.571316 7.140289 38 H 7.223394 7.854129 8.393122 8.769688 8.466666 39 H 9.243814 9.698730 9.993675 10.365088 10.216839 40 H 8.290502 8.529858 8.197578 8.226349 8.252822 41 H 5.926656 6.327064 6.120543 6.070868 5.926292 42 H 4.311575 5.250156 5.265749 4.247097 2.947454 43 H 4.673249 5.868685 6.282951 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539707 1.475107 0.000000 26 C 6.098034 4.721840 3.022627 2.507133 1.401153 27 C 7.283182 5.974000 4.405822 3.778388 2.421974 28 C 7.450127 6.306092 5.207645 4.267653 2.792663 29 C 6.488885 5.518127 4.953597 3.764627 2.421892 30 C 5.127312 4.131976 3.772417 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307775 7.332212 9.053353 9.470003 10.900774 33 H 5.003438 6.454748 8.788993 8.599176 9.773286 34 H 2.963984 3.065765 4.268608 4.684822 6.032773 35 H 4.862162 5.264435 6.676034 6.282106 6.995359 36 H 1.085500 2.131133 4.486129 3.910822 4.943577 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292930 4.840246 2.722848 2.734352 2.162112 39 H 8.228061 6.868842 5.068353 4.654512 3.406394 40 H 6.951574 6.156447 5.896747 4.634855 3.406445 41 H 4.471013 3.733549 4.038667 2.675805 2.146680 42 H 2.751550 4.143827 6.478744 6.199400 7.343634 43 H 3.082651 4.110010 6.087924 6.127008 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627512 12.754989 11.378655 33 H 11.051220 12.174167 12.159943 11.019247 9.770192 34 H 6.964233 8.243530 8.690997 7.976422 6.645850 35 H 8.124561 8.981007 8.850582 7.836067 6.842613 36 H 6.262151 7.326714 7.310497 6.225617 4.935254 37 H 2.912497 4.246262 5.282271 5.310432 4.312342 38 H 1.084601 2.133519 3.386020 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601992 9.716906 9.742154 8.658655 7.391400 43 H 8.490008 9.705088 9.958712 9.056286 7.743279 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088247 5.542224 6.116199 0.000000 35 H 9.977937 7.926762 7.016514 4.185971 0.000000 36 H 8.629794 6.874836 4.862094 3.974840 5.106809 37 H 6.624615 9.746140 9.766719 4.959498 7.468621 38 H 4.587106 11.773281 11.261057 6.856961 8.500114 39 H 2.673357 14.056238 13.152361 9.028223 9.903656 40 H 2.673816 13.231932 11.204450 8.591787 7.996037 41 H 4.601125 10.751183 8.889227 6.242712 6.149331 42 H 11.050371 5.193886 2.567922 4.796741 6.233328 43 H 11.319847 4.805311 3.522058 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559494 0.000000 38 H 6.611029 2.251699 0.000000 39 H 8.325649 4.699128 2.460953 0.000000 40 H 6.548782 6.332358 4.958549 4.300514 0.000000 41 H 4.133234 4.785232 4.295367 4.958039 2.483773 42 H 2.487940 7.486299 8.829305 10.683370 8.927349 43 H 3.234458 6.967953 8.516855 10.571766 9.498316 41 42 43 41 H 0.000000 42 H 6.577029 0.000000 43 H 7.120537 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488306418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000053 -0.000027 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2868 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 854. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2696 2496. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 -0.000000459 -0.000000823 2 9 -0.000000298 0.000000651 0.000000449 3 9 -0.000000522 0.000001479 0.000000503 4 8 0.000000141 0.000000947 -0.000000713 5 1 0.000000118 0.000001273 -0.000000944 6 7 -0.000000464 0.000002731 -0.000000321 7 7 -0.000000527 0.000001871 -0.000000914 8 7 0.000000093 0.000001732 -0.000000212 9 7 0.000000012 -0.000000593 0.000000264 10 7 0.000000403 -0.000003565 0.000001042 11 6 0.000000173 0.000002699 -0.000000602 12 6 -0.000000729 0.000002482 -0.000000721 13 6 -0.000000304 0.000001376 -0.000000186 14 6 -0.000000147 0.000000851 -0.000000237 15 6 -0.000000218 0.000000767 0.000000366 16 6 -0.000000271 0.000000694 -0.000000006 17 6 -0.000000293 0.000000586 0.000000363 18 6 -0.000000442 0.000001163 0.000000961 19 6 -0.000000943 0.000000622 0.000001088 20 6 -0.000000565 0.000001202 0.000000697 21 6 0.000000291 0.000000359 -0.000000388 22 6 -0.000000168 -0.000000071 -0.000000335 23 6 0.000000406 -0.000000789 -0.000000648 24 6 0.000000436 -0.000000973 -0.000000288 25 6 0.000000345 -0.000001659 -0.000000067 26 6 0.000000562 -0.000002061 -0.000000363 27 6 0.000000581 -0.000002677 0.000000009 28 6 0.000000366 -0.000002482 0.000000563 29 6 0.000000166 -0.000002158 0.000000662 30 6 0.000000187 -0.000001721 0.000000511 31 6 0.000000531 -0.000003349 0.000000485 32 1 -0.000000178 0.000002764 -0.000000799 33 1 -0.000000531 0.000002235 0.000000178 34 1 0.000000006 0.000000623 -0.000000358 35 1 -0.000000625 0.000000359 0.000001309 36 1 -0.000000132 0.000000291 0.000000221 37 1 0.000000766 -0.000001186 -0.000000932 38 1 0.000000747 -0.000001976 -0.000000590 39 1 0.000000781 -0.000002951 -0.000000177 40 1 0.000000045 -0.000002281 0.000001099 41 1 -0.000000011 -0.000001339 0.000000688 42 1 -0.000000270 0.000001264 -0.000000057 43 1 0.000000035 0.000001270 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000657 RMS 0.000000111 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 26 DE= -2.46D-11 DEPred=-2.11D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.38D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00319 0.00694 0.00964 0.01090 Eigenvalues --- 0.01297 0.01512 0.01592 0.01681 0.01809 Eigenvalues --- 0.01817 0.01871 0.01936 0.02011 0.02086 Eigenvalues --- 0.02109 0.02146 0.02152 0.02182 0.02187 Eigenvalues --- 0.02206 0.02210 0.02246 0.02311 0.02387 Eigenvalues --- 0.02484 0.02510 0.02566 0.02585 0.02790 Eigenvalues --- 0.03014 0.03122 0.03739 0.04739 0.05027 Eigenvalues --- 0.05814 0.05889 0.06693 0.06886 0.07013 Eigenvalues --- 0.08255 0.08474 0.09153 0.10280 0.12348 Eigenvalues --- 0.13071 0.14250 0.15791 0.15851 0.15964 Eigenvalues --- 0.16000 0.16000 0.16007 0.16026 0.16078 Eigenvalues --- 0.16334 0.16827 0.17806 0.20114 0.20994 Eigenvalues --- 0.21993 0.22313 0.22764 0.22888 0.23695 Eigenvalues --- 0.23844 0.24216 0.24419 0.24597 0.24982 Eigenvalues --- 0.25001 0.25417 0.25954 0.26397 0.28012 Eigenvalues --- 0.29152 0.29804 0.30908 0.31283 0.32810 Eigenvalues --- 0.33077 0.33696 0.34286 0.34465 0.34896 Eigenvalues --- 0.34988 0.35101 0.35241 0.35290 0.35379 Eigenvalues --- 0.35420 0.35445 0.35550 0.35656 0.35896 Eigenvalues --- 0.35950 0.36036 0.37437 0.39993 0.41932 Eigenvalues --- 0.42492 0.43431 0.44212 0.45753 0.46322 Eigenvalues --- 0.46507 0.47611 0.47993 0.48769 0.49635 Eigenvalues --- 0.50833 0.51101 0.51768 0.52375 0.53702 Eigenvalues --- 0.54891 0.55777 0.56851 0.58573 0.61829 Eigenvalues --- 0.64378 0.67321 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.85132369D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14193494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11828 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A26 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A27 2.14689 0.00000 0.00000 0.00000 0.00000 2.14689 A28 1.94534 -0.00000 0.00000 -0.00000 -0.00000 1.94534 A29 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 A30 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A31 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A33 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A35 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A36 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A37 2.01151 -0.00000 0.00000 -0.00000 -0.00000 2.01150 A38 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 A39 2.18318 0.00000 0.00000 0.00000 0.00000 2.18318 A40 2.16277 0.00000 0.00000 0.00000 0.00000 2.16277 A41 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 A42 2.13298 -0.00000 0.00000 0.00000 0.00000 2.13298 A43 2.07794 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10027 A63 2.07624 -0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A65 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A66 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A67 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A68 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A69 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A70 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A71 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A72 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A73 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A74 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A75 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A76 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A77 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00951 -0.00000 0.00000 0.00000 0.00000 0.00951 D2 3.13884 -0.00000 0.00000 -0.00001 -0.00001 3.13884 D3 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 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-2.56143 -0.00000 0.00000 -0.00000 -0.00000 -2.56144 D41 2.45358 -0.00000 0.00000 0.00001 0.00001 2.45359 D42 -0.06580 0.00000 0.00000 0.00000 0.00000 -0.06579 D43 0.07382 0.00000 0.00000 0.00000 0.00000 0.07382 D44 2.66576 -0.00000 0.00000 -0.00000 -0.00000 2.66576 D45 -2.39256 0.00000 0.00000 0.00001 0.00001 -2.39256 D46 0.19938 0.00000 0.00000 0.00000 0.00000 0.19938 D47 -2.88043 -0.00000 0.00000 -0.00001 -0.00001 -2.88044 D48 0.27584 -0.00000 0.00000 -0.00001 -0.00001 0.27583 D49 -0.29176 0.00000 0.00000 -0.00001 -0.00001 -0.29177 D50 2.86452 -0.00000 0.00000 -0.00001 -0.00001 2.86451 D51 2.28490 0.00000 0.00000 -0.00002 -0.00002 2.28488 D52 -0.84201 0.00000 0.00000 -0.00002 -0.00002 -0.84203 D53 0.08206 0.00000 0.00000 0.00002 0.00002 0.08208 D54 3.07670 0.00000 0.00000 0.00001 0.00001 3.07671 D55 -2.46499 0.00000 0.00000 0.00002 0.00002 -2.46497 D56 0.52964 0.00000 0.00000 0.00001 0.00001 0.52965 D57 1.25230 -0.00000 0.00000 0.00002 0.00002 1.25232 D58 -2.03625 -0.00000 0.00000 0.00002 0.00002 -2.03624 D59 -0.19979 -0.00000 0.00000 0.00001 0.00001 -0.19978 D60 -2.55438 -0.00000 0.00000 0.00000 0.00000 -2.55438 D61 2.32393 -0.00000 0.00000 -0.00000 -0.00000 2.32393 D62 -0.03066 -0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D64 -0.20761 -0.00000 0.00000 0.00000 0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 0.00000 0.00000 -0.02066 D66 2.91919 -0.00000 0.00000 0.00000 0.00000 2.91919 D67 -2.82813 -0.00000 0.00000 0.00000 0.00000 -2.82812 D68 0.52134 0.00000 0.00000 0.00001 0.00001 0.52135 D69 0.51100 0.00000 0.00000 0.00000 0.00000 0.51100 D70 -2.42272 0.00000 0.00000 0.00001 0.00001 -2.42272 D71 -0.27566 0.00000 0.00000 -0.00000 -0.00000 -0.27566 D72 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 D73 2.73403 -0.00000 0.00000 -0.00001 -0.00001 2.73401 D74 -0.25440 -0.00000 0.00000 -0.00001 -0.00001 -0.25440 D75 -0.12953 -0.00000 0.00000 -0.00001 -0.00001 -0.12954 D76 2.99913 -0.00000 0.00000 -0.00002 -0.00002 2.99911 D77 1.18851 0.00000 0.00000 -0.00001 -0.00001 1.18850 D78 -1.96601 -0.00000 0.00000 -0.00002 -0.00002 -1.96603 D79 -2.74434 0.00000 0.00000 -0.00001 -0.00001 -2.74434 D80 0.38433 -0.00000 0.00000 -0.00002 -0.00002 0.38431 D81 0.01034 0.00000 0.00000 0.00000 0.00000 0.01035 D82 -3.13917 0.00000 0.00000 0.00001 0.00001 -3.13916 D83 -3.12631 -0.00000 0.00000 -0.00000 -0.00000 -3.12632 D84 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D85 -3.01458 0.00000 0.00000 0.00001 0.00001 -3.01457 D86 0.12787 0.00000 0.00000 0.00000 0.00000 0.12787 D87 0.13527 -0.00000 0.00000 0.00000 0.00000 0.13527 D88 -3.00547 -0.00000 0.00000 -0.00000 -0.00000 -3.00547 D89 -3.13349 -0.00000 0.00000 -0.00000 -0.00000 -3.13349 D90 0.01733 -0.00000 0.00000 -0.00000 -0.00000 0.01733 D91 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12874 D100 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.905072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606749 5.318311 7.278247 2 9 0 -1.117594 7.949392 3.829950 3 9 0 3.886690 9.618561 3.858088 4 8 0 3.104067 5.630782 4.900759 5 1 0 3.259490 5.388350 3.966190 6 7 0 5.281319 7.428663 0.957518 7 7 0 4.376865 6.028857 2.471004 8 7 0 4.959901 7.077833 3.090294 9 7 0 2.045500 7.545537 8.477215 10 7 0 -0.361984 9.394073 15.463764 11 6 0 4.592530 6.285959 1.193357 12 6 0 5.490446 7.901339 2.173755 13 6 0 4.932920 7.176722 4.541299 14 6 0 3.528662 6.933784 5.059553 15 6 0 2.414482 8.012848 4.918565 16 6 0 1.056017 7.523345 4.579190 17 6 0 0.112335 8.380456 4.146366 18 6 0 0.347004 9.811587 4.260642 19 6 0 1.636144 10.187608 4.203177 20 6 0 2.660892 9.352335 4.356294 21 6 0 3.059306 7.586289 6.291715 22 6 0 2.276020 6.926782 7.357068 23 6 0 0.975859 5.536145 8.857395 24 6 0 1.308848 6.770042 9.345524 25 6 0 0.949574 7.317673 10.667251 26 6 0 0.334680 6.521048 11.642199 27 6 0 -0.006319 7.050501 12.876515 28 6 0 0.271004 8.394661 13.152932 29 6 0 0.890040 9.199498 12.190654 30 6 0 1.225393 8.659676 10.957969 31 6 0 -0.079627 8.948438 14.433055 32 1 0 4.240244 5.626582 0.413522 33 1 0 6.002647 8.815447 2.436811 34 1 0 0.824384 6.471860 4.695341 35 1 0 -0.477020 10.448615 4.576501 36 1 0 3.686006 8.378513 6.689130 37 1 0 0.399223 4.753571 9.328221 38 1 0 0.126010 5.475420 11.443507 39 1 0 -0.481328 6.430836 13.628595 40 1 0 1.103077 10.239280 12.412107 41 1 0 1.704598 9.273166 10.204410 42 1 0 5.314097 8.155712 4.821107 43 1 0 5.575852 6.399903 4.964245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122049 0.000000 3 F 5.948762 5.275394 0.000000 4 O 2.827021 4.934066 4.195479 0.000000 5 H 3.702185 5.073101 4.277821 0.977930 0.000000 6 N 7.609709 7.033357 3.892808 4.849944 4.159662 7 N 5.593568 5.976978 3.879466 2.771676 1.973413 8 N 5.646105 6.184064 2.862968 2.969151 2.552048 9 N 2.567210 5.636074 5.387369 4.192600 5.145539 10 N 9.353632 11.747497 12.360960 11.736820 12.702562 11 C 6.846687 6.505701 4.324955 4.048408 3.204887 12 C 6.914548 6.812597 2.890996 4.276305 3.808557 13 C 4.691267 6.140989 2.742982 2.421537 2.515828 14 C 3.350538 4.912339 2.963061 1.379605 1.912135 15 C 3.671657 3.696575 2.422875 2.479936 2.917027 16 C 3.528511 2.338260 3.594806 2.807082 3.128780 17 C 4.628033 1.341141 3.982683 4.132829 4.346233 18 C 5.557196 2.407969 3.567729 5.048790 5.304178 19 C 5.759078 3.568190 2.346883 4.837983 5.071912 20 C 5.091402 4.064756 1.349692 3.787189 4.027863 21 C 2.868256 4.861957 3.276772 2.400160 3.206099 22 C 1.743937 5.000291 4.699233 2.898057 3.851239 23 C 1.714405 5.956636 7.080405 4.493685 5.400065 24 C 2.543601 6.140036 6.698603 4.927136 5.886536 25 C 3.989321 7.170840 7.764369 6.382780 7.345898 26 C 4.702001 8.073444 9.099656 7.342281 8.292082 27 C 6.078082 9.158782 10.152954 8.677718 9.634425 28 C 6.764619 9.436338 10.048146 9.152248 10.117568 29 C 6.301510 8.688770 8.864941 8.413098 9.369148 30 C 4.985029 7.536760 7.642662 7.028045 7.982738 31 C 8.198351 10.700528 11.314180 10.583356 11.548990 32 H 7.358993 6.765637 5.284500 4.628845 3.693249 33 H 7.415752 7.306758 2.672507 4.961340 4.648538 34 H 2.934991 2.589070 4.469949 2.438557 2.763221 35 H 6.161294 2.685850 4.499675 6.011725 6.319831 36 H 3.746360 5.606570 3.097223 3.329707 4.066619 37 H 2.445289 6.537965 8.108816 5.261948 6.110273 38 H 4.423422 8.101441 9.425864 7.190307 8.107807 39 H 6.776776 9.936010 11.167093 9.469438 10.413575 40 H 7.129245 9.155784 9.016930 9.036734 9.975728 41 H 4.920659 7.095836 6.719868 6.584390 7.511649 42 H 5.275681 6.510883 2.259385 3.356463 3.551138 43 H 4.719982 6.963459 3.799553 2.589459 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187187 6.618924 6.142589 0.000000 10 N 15.688878 14.233523 13.667120 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818471 15.422454 12 C 1.321511 2.198775 1.341523 7.192208 14.598065 13 C 3.609480 2.431648 1.454621 4.895371 12.339080 14 C 4.488141 2.870353 2.438683 3.775503 11.377071 15 C 4.924421 3.711836 3.270472 3.608118 10.991713 16 C 5.565848 4.207847 4.201857 4.021712 11.134823 17 C 6.147606 5.150056 5.129426 4.815648 11.372594 18 C 6.398158 5.809616 5.488346 5.079307 11.233295 19 C 5.606548 5.273252 4.685783 5.041380 11.463989 20 C 4.703067 4.188603 3.472975 4.541499 11.511533 21 C 5.780644 4.331211 3.757643 2.409538 9.954888 22 C 7.087874 5.393834 5.042955 1.300279 8.874971 23 C 9.193840 7.252283 7.176967 2.307884 7.766436 24 C 9.304460 7.564464 7.249333 1.377683 6.863678 25 C 10.632745 8.976962 8.576160 2.459519 5.388706 26 C 11.809125 10.034557 9.738468 3.740803 4.831560 27 C 13.044717 11.337139 10.974252 4.879433 3.508943 28 C 13.219854 11.685834 11.179288 5.072689 2.596043 29 C 12.190264 10.801968 10.192241 4.226145 3.509797 30 C 10.861628 9.427703 8.851503 2.840427 4.833351 31 C 14.582166 13.094844 12.552061 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574523 16.182839 33 H 2.152160 3.226364 2.129239 7.331996 14.510163 34 H 5.895004 4.214742 4.477263 4.116610 11.220772 35 H 7.441480 6.894025 6.567426 5.477822 10.938819 36 H 6.024834 4.877577 4.033137 2.565611 9.716573 37 H 10.052843 8.029284 8.069306 3.351046 7.730367 38 H 11.846871 9.943936 9.783169 4.094962 5.635286 39 H 13.955643 12.176020 11.877768 5.845009 3.487529 40 H 12.512589 11.281440 10.571945 4.860842 3.489038 41 H 10.084649 8.801825 8.125708 2.466600 5.652095 42 H 3.931538 3.305283 2.069538 4.941980 12.125081 43 H 4.147163 2.791325 2.085827 5.110462 12.428308 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061891 3.621131 1.516425 0.000000 15 C 4.647926 4.124072 2.680292 1.557451 0.000000 16 C 5.049942 5.058968 3.892552 2.586949 1.483312 17 C 5.760150 5.748463 4.984274 3.820741 2.455872 18 C 6.313698 5.870191 5.296405 4.363824 2.818295 19 C 5.746485 4.919473 4.477554 3.860359 2.418092 20 C 4.810204 3.856843 3.151131 2.664017 1.473462 21 C 5.480409 4.792420 2.596561 1.471149 1.575847 22 C 6.615754 6.176490 3.879451 2.616818 2.673015 23 C 8.507645 8.405159 6.080996 4.784747 4.870121 24 C 8.801973 8.378536 6.031572 4.829486 4.729161 25 C 10.202462 9.648816 7.308502 6.184282 5.972990 26 C 11.285515 10.869156 8.485075 7.328240 7.194324 27 C 12.578955 12.061817 9.689574 8.579896 8.373492 28 C 12.890060 12.166687 9.867982 8.845862 8.517340 29 C 11.964016 11.098973 8.885332 7.934002 7.524316 30 C 10.598104 9.794293 7.557683 6.563160 6.189243 31 C 14.290117 13.506019 11.229935 10.244077 9.880356 32 H 1.080290 3.136232 4.463326 4.878599 5.415080 33 H 3.151653 1.080343 2.873779 4.066944 4.436011 34 H 5.147560 5.493081 4.171405 2.767515 2.225508 35 H 7.380630 6.918992 6.322497 5.350968 3.796149 36 H 5.950133 4.885930 2.759035 2.183466 2.210291 37 H 9.279442 9.328203 7.024292 5.724355 5.842021 38 H 11.210367 10.981373 8.581450 7.379684 7.365495 39 H 13.431313 13.001454 10.604215 9.474252 9.314134 40 H 12.396184 11.381512 9.273434 8.418421 7.926535 41 H 9.922834 8.983650 6.847478 5.938810 5.480191 42 H 4.144539 2.665384 1.087203 2.176635 2.904768 43 H 3.898653 3.169927 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454739 0.000000 19 C 2.752495 2.364533 1.344090 0.000000 20 C 2.443463 2.735646 2.360962 1.330877 0.000000 21 C 2.636261 3.730665 4.053861 3.626878 2.650189 22 C 3.092070 4.135614 4.650920 4.581425 3.877637 23 C 4.717884 5.570420 6.309121 6.613156 6.136982 24 C 4.832114 5.572820 6.002680 6.183091 5.778293 25 C 6.092464 6.659761 6.901256 7.105784 6.848111 26 C 7.170148 7.726212 8.081781 8.395030 8.155480 27 C 8.378409 8.831668 9.054375 9.368347 9.219903 28 C 8.653582 9.007975 9.004792 9.229105 9.165672 29 C 7.795602 8.123190 7.972116 8.082872 8.033459 30 C 6.481417 6.907590 6.852201 6.937616 6.791358 31 C 10.020939 10.304146 10.217878 10.446522 10.450583 32 H 5.575823 6.209475 6.889987 6.476556 5.649871 33 H 5.543326 6.148786 6.025359 4.906039 3.891014 34 H 1.082944 2.109770 3.401564 3.835096 3.432907 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385975 4.370377 3.695230 2.727876 37 H 5.536815 6.331526 7.160070 7.571314 7.140296 38 H 7.223417 7.854151 8.393136 8.769698 8.466680 39 H 9.243848 9.698769 9.993705 10.365111 10.216861 40 H 8.290543 8.529904 8.197618 8.226382 8.252852 41 H 5.926688 6.327095 6.120567 6.070889 5.926316 42 H 4.311572 5.250153 5.265744 4.247090 2.947448 43 H 4.673253 5.868691 6.282953 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539707 1.475107 0.000000 26 C 6.098033 4.721840 3.022627 2.507133 1.401153 27 C 7.283181 5.974000 4.405822 3.778388 2.421975 28 C 7.450127 6.306092 5.207645 4.267653 2.792664 29 C 6.488886 5.518127 4.953597 3.764627 2.421892 30 C 5.127312 4.131977 3.772417 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307790 7.332225 9.053364 9.470018 10.900792 33 H 5.003435 6.454745 8.788989 8.599171 9.773280 34 H 2.963990 3.065777 4.268630 4.684850 6.032809 35 H 4.862146 5.264416 6.676022 6.282102 6.995370 36 H 1.085500 2.131132 4.486127 3.910817 4.943570 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292929 4.840246 2.722848 2.734352 2.162112 39 H 8.228060 6.868841 5.068354 4.654512 3.406394 40 H 6.951575 6.156448 5.896748 4.634855 3.406445 41 H 4.471014 3.733550 4.038667 2.675805 2.146679 42 H 2.751547 4.143824 6.478740 6.199391 7.343621 43 H 3.082643 4.110000 6.087909 6.126984 7.400610 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922109 13.243377 13.627535 12.755016 11.378680 33 H 11.051212 12.174158 12.159936 11.019242 9.770187 34 H 6.964270 8.243573 8.691043 7.976467 6.645891 35 H 8.124575 8.981034 8.850617 7.836100 6.842634 36 H 6.262145 7.326706 7.310488 6.225609 4.935247 37 H 2.912496 4.246262 5.282271 5.310432 4.312342 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601977 9.716888 9.742135 8.658637 7.391385 43 H 8.489972 9.705047 9.958668 9.056244 7.743243 31 32 33 34 35 31 C 0.000000 32 H 15.041387 0.000000 33 H 13.450710 4.167569 0.000000 34 H 10.088297 5.542253 6.116189 0.000000 35 H 9.977981 7.926852 7.016523 4.185972 0.000000 36 H 8.629785 6.874850 4.862093 3.974846 5.106790 37 H 6.624616 9.746150 9.766714 4.959521 7.468612 38 H 4.587106 11.773289 11.261048 6.856993 8.500122 39 H 2.673357 14.056252 13.152350 9.028266 9.903684 40 H 2.673816 13.231963 11.204446 8.591833 7.996076 41 H 4.601125 10.751212 8.889225 6.242750 6.149349 42 H 11.050349 5.193887 2.567921 4.796738 6.233319 43 H 11.319799 4.805305 3.522062 4.759615 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611023 2.251698 0.000000 39 H 8.325641 4.699128 2.460953 0.000000 40 H 6.548774 6.332358 4.958549 4.300514 0.000000 41 H 4.133228 4.785232 4.295367 4.958039 2.483773 42 H 2.487937 7.486295 8.829291 10.683351 8.927330 43 H 3.234446 6.967939 8.516823 10.571724 9.498272 41 42 43 41 H 0.000000 42 H 6.577016 0.000000 43 H 7.120504 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267933 0.0637217 0.0618059 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5466958084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000046 0.000022 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1765 1279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3334 326. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000000098 -0.000000930 2 9 -0.000000244 0.000000658 0.000000405 3 9 -0.000000493 0.000001310 0.000000648 4 8 0.000000131 0.000000870 -0.000000820 5 1 0.000000130 0.000001323 -0.000000876 6 7 -0.000000588 0.000002844 -0.000000247 7 7 0.000000201 0.000001783 -0.000000519 8 7 -0.000000503 0.000001973 -0.000000590 9 7 0.000000050 -0.000000520 -0.000000126 10 7 0.000000504 -0.000003624 0.000000905 11 6 -0.000000453 0.000002826 -0.000000710 12 6 -0.000000185 0.000002134 -0.000000157 13 6 -0.000000128 0.000001380 -0.000000625 14 6 0.000000032 0.000000731 -0.000000415 15 6 -0.000000207 0.000001088 0.000000152 16 6 -0.000000157 0.000000636 0.000000090 17 6 -0.000000508 0.000000716 0.000000567 18 6 -0.000000636 0.000000654 0.000000943 19 6 -0.000000446 0.000000880 0.000001092 20 6 -0.000000614 0.000001022 0.000000576 21 6 -0.000000251 0.000000347 -0.000000099 22 6 0.000000321 -0.000000292 -0.000000090 23 6 0.000000598 -0.000001068 -0.000000632 24 6 0.000000379 -0.000001013 -0.000000318 25 6 0.000000357 -0.000001589 -0.000000001 26 6 0.000000523 -0.000002101 -0.000000113 27 6 0.000000566 -0.000002615 -0.000000058 28 6 0.000000454 -0.000002652 0.000000550 29 6 0.000000206 -0.000002213 0.000000709 30 6 0.000000197 -0.000001575 0.000000500 31 6 0.000000248 -0.000003189 0.000000586 32 1 -0.000000291 0.000002767 -0.000000900 33 1 -0.000000551 0.000002290 0.000000130 34 1 -0.000000019 0.000000604 -0.000000252 35 1 -0.000000703 0.000000461 0.000001267 36 1 -0.000000118 0.000000315 0.000000152 37 1 0.000000651 -0.000001197 -0.000000930 38 1 0.000000709 -0.000002035 -0.000000634 39 1 0.000000756 -0.000002934 -0.000000235 40 1 0.000000045 -0.000002229 0.000001085 41 1 0.000000018 -0.000001321 0.000000681 42 1 -0.000000269 0.000001365 -0.000000051 43 1 -0.000000009 0.000001288 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003624 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000087 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 27 DE= 4.14D-11 DEPred=-2.91D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00260 0.00621 0.00955 0.01083 Eigenvalues --- 0.01306 0.01508 0.01603 0.01674 0.01805 Eigenvalues --- 0.01832 0.01870 0.01947 0.02007 0.02088 Eigenvalues --- 0.02100 0.02145 0.02151 0.02179 0.02184 Eigenvalues --- 0.02206 0.02209 0.02246 0.02296 0.02398 Eigenvalues --- 0.02484 0.02509 0.02568 0.02584 0.02811 Eigenvalues --- 0.02927 0.03156 0.03914 0.04971 0.05149 Eigenvalues --- 0.05828 0.05898 0.06633 0.06918 0.07060 Eigenvalues --- 0.08236 0.08480 0.09145 0.10282 0.12507 Eigenvalues --- 0.12929 0.14159 0.15761 0.15841 0.15962 Eigenvalues --- 0.15998 0.16000 0.16006 0.16016 0.16082 Eigenvalues --- 0.16334 0.16759 0.17869 0.20168 0.20983 Eigenvalues --- 0.21994 0.22357 0.22693 0.22885 0.23628 Eigenvalues --- 0.23828 0.24160 0.24405 0.24583 0.24980 Eigenvalues --- 0.25026 0.25412 0.26003 0.26525 0.28055 Eigenvalues --- 0.29180 0.29771 0.30874 0.31301 0.32784 Eigenvalues --- 0.33132 0.33754 0.34290 0.34477 0.34892 Eigenvalues --- 0.34989 0.35108 0.35266 0.35300 0.35384 Eigenvalues --- 0.35418 0.35448 0.35543 0.35658 0.35908 Eigenvalues --- 0.35953 0.36040 0.37444 0.39909 0.41944 Eigenvalues --- 0.42493 0.43401 0.44493 0.45770 0.46269 Eigenvalues --- 0.46509 0.47691 0.47967 0.48766 0.49537 Eigenvalues --- 0.50763 0.51049 0.51717 0.52317 0.53639 Eigenvalues --- 0.54812 0.55592 0.56840 0.58626 0.61672 Eigenvalues --- 0.64395 0.67673 1.29685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.36570415D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08969946D-03 Quartic linear search produced a step of -0.82912. Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 -0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 -0.00000 -0.00000 -0.00000 2.05451 R20 2.06637 -0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00001 0.00001 2.94317 R22 2.78007 0.00000 -0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 -0.00000 -0.00000 2.74905 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 -0.00000 0.00000 0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R39 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R43 2.64355 0.00000 -0.00000 0.00000 0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 -0.00000 0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 0.00000 1.91161 A6 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 -0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 -0.00000 0.00000 0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 -0.00000 -0.00000 0.00000 -0.00000 1.92478 A13 2.21651 0.00000 -0.00000 0.00000 0.00000 2.21651 A14 2.14188 0.00000 0.00000 -0.00000 0.00000 2.14188 A15 1.92538 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96165 A19 1.87389 0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 -0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 -0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 -0.00000 0.00000 0.00000 2.11828 A25 2.10671 0.00000 0.00000 0.00000 0.00001 2.10671 A26 2.03448 0.00000 -0.00000 -0.00001 -0.00001 2.03447 A27 2.14689 -0.00000 -0.00000 -0.00000 -0.00000 2.14688 A28 1.94534 0.00000 0.00000 0.00000 0.00000 1.94535 A29 2.07692 -0.00000 -0.00000 0.00000 0.00000 2.07692 A30 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A31 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A32 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A33 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A34 2.11069 0.00000 -0.00000 -0.00000 -0.00000 2.11069 A35 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A36 2.08058 -0.00000 0.00000 -0.00000 0.00000 2.08058 A37 2.01150 0.00000 0.00000 0.00000 0.00001 2.01151 A38 2.06742 -0.00000 -0.00000 -0.00000 -0.00000 2.06742 A39 2.18318 0.00000 -0.00000 -0.00000 -0.00000 2.18318 A40 2.16277 -0.00000 -0.00000 -0.00000 -0.00001 2.16277 A41 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 0.00000 -0.00000 -0.00000 -0.00000 2.13298 A43 2.07794 0.00000 0.00000 0.00000 0.00001 2.07795 A44 2.18342 0.00000 0.00000 0.00000 0.00000 2.18342 A45 2.03325 -0.00000 -0.00000 -0.00000 -0.00000 2.03325 A46 2.13193 -0.00000 -0.00000 0.00000 -0.00000 2.13192 A47 1.93661 -0.00000 -0.00000 -0.00000 -0.00000 1.93661 A48 1.94746 0.00000 0.00000 -0.00000 0.00000 1.94746 A49 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A50 2.19259 -0.00000 -0.00000 -0.00000 -0.00000 2.19259 A51 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A52 1.93230 -0.00000 -0.00000 0.00000 0.00000 1.93230 A53 2.10125 -0.00000 0.00000 -0.00000 0.00000 2.10125 A54 2.24963 0.00000 0.00000 -0.00000 -0.00000 2.24963 A55 1.99649 0.00000 -0.00000 0.00000 0.00000 1.99649 A56 2.07829 0.00000 -0.00000 -0.00000 -0.00000 2.07829 A57 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 A58 2.11680 0.00000 -0.00000 0.00000 0.00000 2.11680 A59 2.08720 -0.00000 -0.00000 -0.00000 -0.00000 2.08720 A60 2.07919 -0.00000 0.00000 -0.00000 0.00000 2.07919 A61 2.10664 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.01075 D4 3.12639 -0.00000 -0.00000 0.00000 0.00000 3.12639 D5 -0.89100 0.00000 -0.00001 -0.00001 -0.00001 -0.89102 D6 1.65622 0.00000 -0.00001 -0.00001 -0.00002 1.65620 D7 2.87614 -0.00000 -0.00001 -0.00001 -0.00002 2.87612 D8 -0.00712 -0.00000 -0.00000 0.00000 0.00000 -0.00712 D9 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D10 0.00609 -0.00000 -0.00000 0.00000 -0.00000 0.00609 D11 -3.12890 0.00000 0.00000 -0.00000 -0.00000 -3.12890 D12 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D13 3.13402 -0.00000 -0.00000 0.00000 -0.00000 3.13402 D14 0.00511 0.00000 0.00000 -0.00000 0.00000 0.00511 D15 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D16 -0.00343 0.00000 0.00000 -0.00000 0.00000 -0.00343 D17 3.13189 0.00000 -0.00000 0.00000 0.00000 3.13189 D18 -3.13753 0.00000 0.00000 -0.00000 0.00000 -3.13753 D19 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D20 -0.83900 0.00000 0.00001 0.00000 0.00001 -0.83899 D21 -2.99077 0.00000 0.00001 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-2.03624 0.00000 -0.00001 -0.00003 -0.00005 -2.03628 D59 -0.19978 0.00000 -0.00000 -0.00001 -0.00002 -0.19980 D60 -2.55438 0.00000 -0.00000 -0.00001 -0.00001 -2.55439 D61 2.32393 0.00000 0.00000 0.00000 0.00000 2.32394 D62 -0.03067 0.00000 0.00000 0.00000 0.00001 -0.03066 D63 3.13572 -0.00000 -0.00000 -0.00000 -0.00000 3.13572 D64 -0.20761 0.00000 -0.00000 -0.00001 -0.00001 -0.20762 D65 -0.02066 -0.00000 -0.00000 -0.00000 -0.00000 -0.02066 D66 2.91919 0.00000 -0.00000 -0.00001 -0.00001 2.91919 D67 -2.82812 -0.00000 -0.00000 -0.00001 -0.00001 -2.82813 D68 0.52135 -0.00000 -0.00000 -0.00001 -0.00001 0.52134 D69 0.51100 -0.00000 -0.00000 -0.00000 -0.00000 0.51100 D70 -2.42272 -0.00000 -0.00000 -0.00000 -0.00001 -2.42272 D71 -0.27566 0.00000 0.00000 0.00000 0.00000 -0.27566 D72 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 D73 2.73401 -0.00000 0.00001 0.00002 0.00003 2.73404 D74 -0.25440 0.00000 0.00000 0.00001 0.00001 -0.25439 D75 -0.12954 0.00000 0.00001 0.00001 0.00002 -0.12952 D76 2.99911 0.00000 0.00002 0.00000 0.00002 2.99913 D77 1.18850 -0.00000 0.00001 0.00002 0.00002 1.18852 D78 -1.96603 0.00000 0.00002 0.00001 0.00003 -1.96601 D79 -2.74434 -0.00000 0.00000 0.00001 0.00002 -2.74432 D80 0.38431 0.00000 0.00001 0.00001 0.00002 0.38433 D81 0.01035 -0.00000 -0.00000 0.00000 -0.00000 0.01035 D82 -3.13916 -0.00000 -0.00001 0.00001 -0.00000 -3.13916 D83 -3.12632 0.00000 0.00000 -0.00000 0.00000 -3.12632 D84 0.00736 -0.00000 -0.00000 0.00000 -0.00000 0.00736 D85 -3.01457 -0.00000 -0.00000 0.00001 0.00000 -3.01457 D86 0.12787 -0.00000 -0.00000 0.00000 0.00000 0.12787 D87 0.13527 -0.00000 -0.00000 0.00000 0.00000 0.13527 D88 -3.00547 0.00000 0.00000 -0.00000 0.00000 -3.00547 D89 -3.13349 0.00000 0.00000 -0.00000 0.00000 -3.13349 D90 0.01733 0.00000 0.00000 -0.00000 0.00000 0.01733 D91 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D92 -3.12511 -0.00000 -0.00000 0.00000 0.00000 -3.12511 D93 3.13502 -0.00000 -0.00000 0.00000 -0.00000 3.13502 D94 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D99 3.12874 0.00000 0.00000 -0.00000 -0.00000 3.12874 D100 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D103 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D107 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.127846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606781 5.318290 7.278269 2 9 0 -1.117566 7.949376 3.829924 3 9 0 3.886729 9.618560 3.858158 4 8 0 3.104067 5.630773 4.900761 5 1 0 3.259469 5.388352 3.966186 6 7 0 5.281276 7.428706 0.957512 7 7 0 4.376816 6.028888 2.470985 8 7 0 4.959884 7.077840 3.090286 9 7 0 2.045510 7.545528 8.477224 10 7 0 -0.362019 9.394095 15.463748 11 6 0 4.592466 6.286012 1.193340 12 6 0 5.490433 7.901353 2.173756 13 6 0 4.932926 7.176700 4.541293 14 6 0 3.528671 6.933770 5.059561 15 6 0 2.414493 8.012845 4.918587 16 6 0 1.056031 7.523341 4.579207 17 6 0 0.112358 8.380446 4.146349 18 6 0 0.347026 9.811577 4.260602 19 6 0 1.636168 10.187602 4.203159 20 6 0 2.660911 9.352329 4.356316 21 6 0 3.059326 7.586272 6.291727 22 6 0 2.276041 6.926767 7.357082 23 6 0 0.975884 5.536130 8.857414 24 6 0 1.308861 6.770033 9.345535 25 6 0 0.949577 7.317671 10.667256 26 6 0 0.334687 6.521047 11.642208 27 6 0 -0.006323 7.050507 12.876519 28 6 0 0.270986 8.394672 13.152926 29 6 0 0.890019 9.199507 12.190644 30 6 0 1.225382 8.659679 10.957965 31 6 0 -0.079656 8.948455 14.433043 32 1 0 4.240153 5.626657 0.413497 33 1 0 6.002658 8.815444 2.436822 34 1 0 0.824391 6.471860 4.695381 35 1 0 -0.477005 10.448611 4.576428 36 1 0 3.686034 8.378491 6.689141 37 1 0 0.399254 4.753555 9.328242 38 1 0 0.126028 5.475416 11.443523 39 1 0 -0.481329 6.430844 13.628601 40 1 0 1.103045 10.239292 12.412090 41 1 0 1.704585 9.273167 10.204403 42 1 0 5.314121 8.155678 4.821116 43 1 0 5.575851 6.399863 4.964214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122086 0.000000 3 F 5.948751 5.275409 0.000000 4 O 2.827022 4.934046 4.195477 0.000000 5 H 3.702186 5.073052 4.277825 0.977930 0.000000 6 N 7.609713 7.033281 3.892810 4.849950 4.159672 7 N 5.593570 5.976891 3.879456 2.771678 1.973418 8 N 5.646106 6.184015 2.862961 2.969155 2.552055 9 N 2.567210 5.636093 5.387329 4.192603 5.145539 10 N 9.353632 11.747507 12.360904 11.736824 12.702562 11 C 6.846690 6.505600 4.324951 4.048412 3.204895 12 C 6.914551 6.812551 2.891000 4.276311 3.808567 13 C 4.691264 6.140971 2.742969 2.421535 2.515829 14 C 3.350537 4.912331 2.963051 1.379604 1.912134 15 C 3.671665 3.696574 2.422872 2.479939 2.917022 16 C 3.528528 2.338260 3.594816 2.807074 3.128756 17 C 4.628069 1.341141 3.982694 4.132816 4.346193 18 C 5.557241 2.407967 3.567731 5.048782 5.304142 19 C 5.759112 3.568194 2.346882 4.837982 5.071889 20 C 5.091411 4.064758 1.349692 3.787187 4.027851 21 C 2.868256 4.861970 3.276744 2.400160 3.206096 22 C 1.743937 5.000314 4.699206 2.898059 3.851238 23 C 1.714405 5.956673 7.080382 4.493687 5.400066 24 C 2.543601 6.140063 6.698568 4.927139 5.886537 25 C 3.989321 7.170861 7.764327 6.382784 7.345898 26 C 4.702001 8.073472 9.099617 7.342286 8.292085 27 C 6.078082 9.158805 10.152910 8.677724 9.634427 28 C 6.764619 9.436351 10.048095 9.152252 10.117568 29 C 6.301510 8.688778 8.864886 8.413101 9.369147 30 C 4.985029 7.536770 7.642610 7.028048 7.982736 31 C 8.198351 10.700540 11.314126 10.583360 11.548991 32 H 7.358996 6.765512 5.284495 4.628849 3.693255 33 H 7.415756 7.306737 2.672518 4.961346 4.648549 34 H 2.934990 2.589067 4.469964 2.438552 2.763208 35 H 6.161356 2.685844 4.499674 6.011725 6.319799 36 H 3.746357 5.606589 3.097179 3.329706 4.066617 37 H 2.445289 6.538006 8.108797 5.261950 6.110274 38 H 4.423422 8.101476 9.425831 7.190313 8.107812 39 H 6.776777 9.936036 11.167051 9.469445 10.413579 40 H 7.129245 9.155785 9.016871 9.036737 9.975725 41 H 4.920658 7.095840 6.719812 6.584391 7.511645 42 H 5.275675 6.510885 2.259372 3.356461 3.551141 43 H 4.719975 6.963436 3.799540 2.589448 2.717507 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618919 6.142589 0.000000 10 N 15.688863 14.233519 13.667123 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192205 14.598060 13 C 3.609480 2.431647 1.454621 4.895380 12.339096 14 C 4.488139 2.870346 2.438682 3.775504 11.377072 15 C 4.924406 3.711812 3.270464 3.608106 10.991692 16 C 5.565818 4.207803 4.201836 4.021702 11.134801 17 C 6.147537 5.149977 5.129382 4.815666 11.372600 18 C 6.398070 5.809532 5.488297 5.079343 11.233322 19 C 5.606473 5.273184 4.685743 5.041403 11.463999 20 C 4.703031 4.188563 3.472953 4.541490 11.511512 21 C 5.780635 4.331200 3.757639 2.409539 9.954888 22 C 7.087869 5.393829 5.042954 1.300279 8.874970 23 C 9.193840 7.252284 7.176969 2.307884 7.766436 24 C 9.304454 7.564462 7.249335 1.377683 6.863678 25 C 10.632736 8.976959 8.576162 2.459519 5.388706 26 C 11.809120 10.034559 9.738472 3.740803 4.831560 27 C 13.044710 11.337140 10.974256 4.879433 3.508943 28 C 13.219842 11.685831 11.179290 5.072689 2.596043 29 C 12.190248 10.801961 10.192241 4.226144 3.509797 30 C 10.861613 9.427695 8.851502 2.840427 4.833351 31 C 14.582152 13.094841 12.552063 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182819 33 H 2.152160 3.226364 2.129239 7.331996 14.510160 34 H 5.895002 4.214723 4.477259 4.116580 11.220729 35 H 7.441383 6.893941 6.567380 5.477881 10.938874 36 H 6.024821 4.877567 4.033131 2.565616 9.716579 37 H 10.052846 8.029288 8.069309 3.351046 7.730367 38 H 11.846871 9.943942 9.783174 4.094962 5.635286 39 H 13.955639 12.176023 11.877773 5.845009 3.487529 40 H 12.512568 11.281430 10.571944 4.860841 3.489038 41 H 10.084629 8.801813 8.125705 2.466600 5.652095 42 H 3.931540 3.305283 2.069539 4.941986 12.125092 43 H 4.147162 2.791326 2.085827 5.110489 12.428352 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621132 1.516426 0.000000 15 C 4.647901 4.124068 2.680297 1.557456 0.000000 16 C 5.049896 5.058953 3.892545 2.586945 1.483310 17 C 5.760059 5.748421 4.984261 3.820736 2.455872 18 C 6.313593 5.870137 5.296398 4.363826 2.818297 19 C 5.746400 4.919427 4.477552 3.860365 2.418097 20 C 4.810158 3.856824 3.151131 2.664018 1.473461 21 C 5.480397 4.792416 2.596564 1.471148 1.575846 22 C 6.615748 6.176489 3.879455 2.616818 2.673012 23 C 8.507645 8.405160 6.080999 4.784747 4.870120 24 C 8.801967 8.378535 6.031580 4.829486 4.729152 25 C 10.202454 9.648814 7.308513 6.184283 5.972977 26 C 11.285512 10.869156 8.485085 7.328241 7.194313 27 C 12.578950 12.061816 9.689586 8.579897 8.373477 28 C 12.890048 12.166683 9.867996 8.845863 8.517321 29 C 11.963999 11.098967 8.885348 7.934002 7.524294 30 C 10.598088 9.794287 7.557697 6.563161 6.189223 31 C 14.290104 13.506015 11.229951 10.244078 9.880335 32 H 1.080290 3.136232 4.463325 4.878592 5.415049 33 H 3.151653 1.080343 2.873780 4.066949 4.436018 34 H 5.147545 5.493086 4.171403 2.767512 2.225506 35 H 7.380518 6.918936 6.322498 5.350979 3.796155 36 H 5.950119 4.885921 2.759038 2.183463 2.210289 37 H 9.279445 9.328206 7.024293 5.724354 5.842022 38 H 11.210370 10.981375 8.581457 7.379685 7.365488 39 H 13.431310 13.001455 10.604226 9.474254 9.314122 40 H 12.396162 11.381503 9.273451 8.418421 7.926510 41 H 9.922813 8.983642 6.847493 5.938810 5.480168 42 H 4.144539 2.665387 1.087202 2.176637 2.904780 43 H 3.898654 3.169925 1.093477 2.117804 3.549363 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416654 1.454737 0.000000 19 C 2.752500 2.364537 1.344091 0.000000 20 C 2.443464 2.735647 2.360960 1.330878 0.000000 21 C 2.636261 3.730681 4.053889 3.626901 2.650190 22 C 3.092073 4.135639 4.650958 4.581454 3.877638 23 C 4.717890 5.570453 6.309167 6.613188 6.136984 24 C 4.832109 5.572844 6.002721 6.183118 5.778287 25 C 6.092452 6.659779 6.901294 7.105805 6.848100 26 C 7.170140 7.726234 8.081822 8.395054 8.155471 27 C 8.378397 8.831686 9.054412 9.368368 9.219890 28 C 8.653563 9.007985 9.004822 9.229120 9.165653 29 C 7.795579 8.123195 7.972141 8.082883 8.033437 30 C 6.481396 6.907598 6.852230 6.937630 6.791339 31 C 10.020919 10.304153 10.217906 10.446534 10.450562 32 H 5.575768 6.209366 6.889862 6.476456 5.649819 33 H 5.543326 6.148767 6.025332 4.906016 3.891012 34 H 1.082944 2.109769 3.401561 3.835101 3.432910 35 H 3.302637 2.193085 1.088387 2.161702 3.331186 36 H 3.478508 4.385995 4.370413 3.695259 2.727877 37 H 5.536823 6.331561 7.160118 7.571348 7.140299 38 H 7.223416 7.854180 8.393181 8.769727 8.466676 39 H 9.243839 9.698789 9.993745 10.365133 10.216850 40 H 8.290516 8.529903 8.197638 8.226387 8.252827 41 H 5.926663 6.327097 6.120590 6.070898 5.926293 42 H 4.311577 5.250159 5.265758 4.247108 2.947463 43 H 4.673244 5.868677 6.282951 5.517905 4.193265 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587417 2.539707 1.475107 0.000000 26 C 6.098033 4.721839 3.022627 2.507133 1.401153 27 C 7.283181 5.974000 4.405823 3.778388 2.421975 28 C 7.450127 6.306092 5.207645 4.267653 2.792663 29 C 6.488886 5.518127 4.953597 3.764627 2.421892 30 C 5.127312 4.131976 3.772417 2.485490 1.400559 31 C 8.831182 7.726949 6.621614 5.705807 4.230830 32 H 6.307776 7.332217 9.053363 9.470010 10.900780 33 H 5.003435 6.454746 8.788991 8.599172 9.773280 34 H 2.963979 3.065759 4.268613 4.684822 6.032774 35 H 4.862188 5.264474 6.676092 6.282168 6.995435 36 H 1.085500 2.131133 4.486127 3.910820 4.943575 37 H 4.931602 3.482908 1.080095 2.212209 2.944573 38 H 6.292929 4.840245 2.722849 2.734352 2.162112 39 H 8.228060 6.868841 5.068354 4.654512 3.406394 40 H 6.951575 6.156448 5.896748 4.634855 3.406445 41 H 4.471014 3.733549 4.038667 2.675805 2.146679 42 H 2.751549 4.143825 6.478737 6.199394 7.343627 43 H 3.082654 4.110012 6.087917 6.127006 7.400640 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922104 13.243369 13.627518 12.754993 11.378659 33 H 11.051212 12.174158 12.159934 11.019239 9.770185 34 H 6.964240 8.243539 8.691003 7.976423 6.645849 35 H 8.124644 8.981100 8.850676 7.836153 6.842691 36 H 6.262148 7.326710 7.310494 6.225617 4.935254 37 H 2.912497 4.246263 5.282272 5.310431 4.312342 38 H 1.084601 2.133519 3.386020 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601981 9.716894 9.742145 8.658649 7.391395 43 H 8.490000 9.705080 9.958708 9.056286 7.743282 31 32 33 34 35 31 C 0.000000 32 H 15.041368 0.000000 33 H 13.450708 4.167569 0.000000 34 H 10.088255 5.542232 6.116202 0.000000 35 H 9.978036 7.926715 7.016494 4.185968 0.000000 36 H 8.629791 6.874834 4.862088 3.974836 5.106843 37 H 6.624616 9.746153 9.766717 4.959508 7.468683 38 H 4.587105 11.773291 11.261050 6.856970 8.500195 39 H 2.673356 14.056247 13.152351 9.028234 9.903752 40 H 2.673816 13.231934 11.204442 8.591786 7.996122 41 H 4.601125 10.751185 8.889222 6.242707 6.149399 42 H 11.050360 5.193887 2.567924 4.796742 6.233342 43 H 11.319841 4.805306 3.522060 4.759604 7.292449 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611024 2.251699 0.000000 39 H 8.325644 4.699129 2.460953 0.000000 40 H 6.548783 6.332358 4.958549 4.300514 0.000000 41 H 4.133237 4.785231 4.295367 4.958039 2.483773 42 H 2.487937 7.486291 8.829292 10.683356 8.927345 43 H 3.234463 6.967944 8.516844 10.571755 9.498319 41 42 43 41 H 0.000000 42 H 6.577029 0.000000 43 H 7.120545 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267948 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5477146359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000007 0.000009 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000039 -0.000013 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2460 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1913 11. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000000019 -0.000000841 2 9 -0.000000363 0.000000645 0.000000417 3 9 -0.000000782 0.000001254 0.000000444 4 8 0.000000039 0.000000891 -0.000000946 5 1 0.000000166 0.000001306 -0.000000773 6 7 -0.000000434 0.000002914 -0.000000561 7 7 0.000000349 0.000002127 -0.000000525 8 7 -0.000000514 0.000001892 -0.000000769 9 7 0.000000359 -0.000000630 -0.000000079 10 7 0.000000431 -0.000003636 0.000000818 11 6 -0.000000561 0.000002396 -0.000000573 12 6 -0.000000410 0.000002167 0.000000375 13 6 -0.000000057 0.000001291 -0.000000555 14 6 -0.000000105 0.000001053 -0.000000483 15 6 -0.000000103 0.000000617 -0.000000132 16 6 -0.000000216 0.000000731 0.000000019 17 6 -0.000000328 0.000000644 0.000000683 18 6 -0.000000696 0.000000742 0.000000952 19 6 -0.000000534 0.000001042 0.000001190 20 6 -0.000000234 0.000001023 0.000000658 21 6 -0.000000223 0.000000408 0.000000280 22 6 0.000000217 -0.000000206 -0.000000368 23 6 0.000000553 -0.000001071 -0.000000669 24 6 0.000000244 -0.000001069 -0.000000257 25 6 0.000000376 -0.000001585 0.000000040 26 6 0.000000515 -0.000002093 -0.000000150 27 6 0.000000568 -0.000002615 -0.000000051 28 6 0.000000426 -0.000002708 0.000000397 29 6 0.000000227 -0.000002186 0.000000729 30 6 0.000000236 -0.000001623 0.000000508 31 6 0.000000343 -0.000003128 0.000000833 32 1 -0.000000270 0.000002765 -0.000001000 33 1 -0.000000586 0.000002319 0.000000082 34 1 0.000000056 0.000000593 -0.000000427 35 1 -0.000000660 0.000000440 0.000001397 36 1 -0.000000189 0.000000361 0.000000141 37 1 0.000000627 -0.000001206 -0.000000921 38 1 0.000000674 -0.000002036 -0.000000643 39 1 0.000000719 -0.000002934 -0.000000243 40 1 0.000000050 -0.000002227 0.000001086 41 1 0.000000029 -0.000001305 0.000000671 42 1 -0.000000264 0.000001302 -0.000000108 43 1 -0.000000009 0.000001353 -0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000110 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 28 DE= -6.37D-12 DEPred=-2.13D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00321 0.00512 0.00952 0.01082 Eigenvalues --- 0.01295 0.01545 0.01590 0.01672 0.01806 Eigenvalues --- 0.01819 0.01868 0.01945 0.02015 0.02090 Eigenvalues --- 0.02101 0.02145 0.02151 0.02179 0.02185 Eigenvalues --- 0.02207 0.02210 0.02248 0.02290 0.02393 Eigenvalues --- 0.02483 0.02516 0.02565 0.02590 0.02819 Eigenvalues --- 0.02936 0.03147 0.03798 0.04989 0.05411 Eigenvalues --- 0.05847 0.05921 0.06624 0.07040 0.07122 Eigenvalues --- 0.08220 0.08485 0.09154 0.10279 0.12431 Eigenvalues --- 0.12981 0.14200 0.15772 0.15841 0.15957 Eigenvalues --- 0.15998 0.16000 0.16006 0.16015 0.16085 Eigenvalues --- 0.16363 0.16777 0.17811 0.20230 0.21009 Eigenvalues --- 0.21994 0.22361 0.22696 0.22879 0.23653 Eigenvalues --- 0.23830 0.24190 0.24419 0.24619 0.24980 Eigenvalues --- 0.25017 0.25441 0.26002 0.26448 0.28045 Eigenvalues --- 0.29184 0.29785 0.30942 0.31308 0.32831 Eigenvalues --- 0.33115 0.33683 0.34288 0.34474 0.34900 Eigenvalues --- 0.34987 0.35113 0.35269 0.35306 0.35387 Eigenvalues --- 0.35417 0.35448 0.35547 0.35664 0.35909 Eigenvalues --- 0.35960 0.36044 0.37406 0.39916 0.41948 Eigenvalues --- 0.42491 0.43599 0.44326 0.45761 0.46343 Eigenvalues --- 0.46505 0.47604 0.47977 0.48850 0.49544 Eigenvalues --- 0.50923 0.51077 0.51763 0.52313 0.53506 Eigenvalues --- 0.54846 0.55477 0.56847 0.58599 0.61539 Eigenvalues --- 0.64380 0.67416 1.29665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.65579824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35125806D-03 Quartic linear search produced a step of -0.35160. Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05451 0.00000 0.00000 -0.00000 0.00000 2.05451 R20 2.06637 -0.00000 -0.00000 -0.00000 -0.00000 2.06637 R21 2.94317 -0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74905 0.00000 0.00000 -0.00000 -0.00000 2.74905 R29 2.53996 0.00000 -0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 -0.00000 0.00000 0.00000 2.51500 R32 2.79236 -0.00000 -0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 -0.00000 0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 -0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 -0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 -0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 -0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 -0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 -0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 0.00000 2.09697 A7 2.27459 -0.00000 -0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 -0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 -0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 -0.00000 0.00000 0.00000 2.14189 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 -0.00000 0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96165 0.00000 -0.00000 0.00000 0.00000 1.96165 A19 1.87389 0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 -0.00000 -0.00000 -0.00000 2.00107 A24 2.11828 0.00000 -0.00000 0.00000 0.00000 2.11828 A25 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0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.835511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606837 5.318267 7.278282 2 9 0 -1.117572 7.949381 3.830018 3 9 0 3.886726 9.618556 3.858155 4 8 0 3.104089 5.630764 4.900758 5 1 0 3.259475 5.388349 3.966178 6 7 0 5.281231 7.428722 0.957483 7 7 0 4.376797 6.028895 2.470963 8 7 0 4.959874 7.077844 3.090260 9 7 0 2.045548 7.545513 8.477229 10 7 0 -0.362118 9.394137 15.463691 11 6 0 4.592424 6.286026 1.193315 12 6 0 5.490408 7.901362 2.173726 13 6 0 4.932940 7.176696 4.541269 14 6 0 3.528694 6.933762 5.059557 15 6 0 2.414512 8.012833 4.918600 16 6 0 1.056044 7.523333 4.579243 17 6 0 0.112361 8.380445 4.146420 18 6 0 0.347034 9.811573 4.260688 19 6 0 1.636174 10.187599 4.203216 20 6 0 2.660920 9.352323 4.356338 21 6 0 3.059364 7.586257 6.291733 22 6 0 2.276088 6.926748 7.357092 23 6 0 0.975930 5.536111 8.857422 24 6 0 1.308895 6.770019 9.345539 25 6 0 0.949590 7.317667 10.667250 26 6 0 0.334662 6.521057 11.642189 27 6 0 -0.006374 7.050528 12.876488 28 6 0 0.270946 8.394690 13.152896 29 6 0 0.890017 9.199511 12.190627 30 6 0 1.225406 8.659672 10.957960 31 6 0 -0.079727 8.948487 14.432999 32 1 0 4.240098 5.626677 0.413474 33 1 0 6.002636 8.815453 2.436788 34 1 0 0.824407 6.471850 4.695409 35 1 0 -0.476988 10.448604 4.576546 36 1 0 3.686073 8.378478 6.689141 37 1 0 0.399298 4.753536 9.328249 38 1 0 0.125990 5.475428 11.443503 39 1 0 -0.481412 6.430875 13.628559 40 1 0 1.103051 10.239295 12.412073 41 1 0 1.704637 9.273150 10.204408 42 1 0 5.314141 8.155672 4.821090 43 1 0 5.575872 6.399856 4.964175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122078 0.000000 3 F 5.948752 5.275409 0.000000 4 O 2.827019 4.934054 4.195477 0.000000 5 H 3.702182 5.073062 4.277823 0.977931 0.000000 6 N 7.609710 7.033294 3.892803 4.849949 4.159671 7 N 5.593566 5.976904 3.879451 2.771677 1.973418 8 N 5.646104 6.184025 2.862958 2.969154 2.552055 9 N 2.567209 5.636045 5.387327 4.192603 5.145537 10 N 9.353632 11.747356 12.360887 11.736828 12.702562 11 C 6.846686 6.505613 4.324943 4.048412 3.204894 12 C 6.914549 6.812562 2.890995 4.276311 3.808567 13 C 4.691264 6.140978 2.742971 2.421535 2.515830 14 C 3.350537 4.912334 2.963051 1.379605 1.912134 15 C 3.671664 3.696573 2.422872 2.479937 2.917017 16 C 3.528527 2.338260 3.594814 2.807076 3.128756 17 C 4.628061 1.341142 3.982694 4.132820 4.346200 18 C 5.557227 2.407967 3.567732 5.048783 5.304146 19 C 5.759104 3.568195 2.346883 4.837983 5.071893 20 C 5.091409 4.064758 1.349692 3.787188 4.027851 21 C 2.868255 4.861963 3.276747 2.400159 3.206095 22 C 1.743937 5.000295 4.699207 2.898057 3.851236 23 C 1.714405 5.956627 7.080380 4.493687 5.400063 24 C 2.543601 6.140000 6.698564 4.927139 5.886535 25 C 3.989321 7.170771 7.764319 6.382785 7.345897 26 C 4.702002 8.073358 9.099608 7.342292 8.292087 27 C 6.078082 9.158674 10.152898 8.677729 9.634429 28 C 6.764619 9.436224 10.048081 9.152255 10.117567 29 C 6.301509 8.688672 8.864872 8.413101 9.369143 30 C 4.985029 7.536684 7.642599 7.028047 7.982732 31 C 8.198351 10.700398 11.314110 10.583364 11.548990 32 H 7.358992 6.765527 5.284487 4.628849 3.693255 33 H 7.415754 7.306746 2.672514 4.961347 4.648549 34 H 2.934993 2.589069 4.469962 2.438554 2.763207 35 H 6.161336 2.685846 4.499674 6.011723 6.319801 36 H 3.746358 5.606577 3.097183 3.329707 4.066618 37 H 2.445289 6.537955 8.108793 5.261949 6.110270 38 H 4.423423 8.101360 9.425824 7.190321 8.107817 39 H 6.776777 9.935893 11.167039 9.469452 10.413583 40 H 7.129244 9.155683 9.016856 9.036735 9.975720 41 H 4.920658 7.095778 6.719803 6.584387 7.511638 42 H 5.275676 6.510891 2.259377 3.356462 3.551141 43 H 4.719975 6.963442 3.799543 2.589447 2.717506 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618919 6.142592 0.000000 10 N 15.688860 14.233523 13.667136 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422434 12 C 1.321511 2.198775 1.341523 7.192206 14.598069 13 C 3.609479 2.431647 1.454621 4.895390 12.339125 14 C 4.488137 2.870345 2.438681 3.775506 11.377077 15 C 4.924399 3.711806 3.270458 3.608097 10.991662 16 C 5.565815 4.207801 4.201835 4.021679 11.134735 17 C 6.147545 5.149985 5.129388 4.815624 11.372482 18 C 6.398081 5.809540 5.488303 5.079291 11.233184 19 C 5.606480 5.273190 4.685747 5.041368 11.463903 20 C 4.703029 4.188561 3.472952 4.541474 11.511464 21 C 5.780634 4.331199 3.757638 2.409538 9.954888 22 C 7.087866 5.393827 5.042954 1.300279 8.874970 23 C 9.193837 7.252282 7.176971 2.307884 7.766436 24 C 9.304451 7.564462 7.249338 1.377683 6.863678 25 C 10.632734 8.976960 8.576169 2.459519 5.388706 26 C 11.809121 10.034564 9.738485 3.740804 4.831560 27 C 13.044710 11.337146 10.974270 4.879434 3.508943 28 C 13.219839 11.685833 11.179300 5.072689 2.596043 29 C 12.190241 10.801959 10.192246 4.226143 3.509797 30 C 10.861606 9.427692 8.851505 2.840425 4.833351 31 C 14.582149 13.094843 12.552075 6.477370 1.157876 32 H 2.151109 2.100887 3.128761 8.574504 16.182805 33 H 2.152160 3.226364 2.129240 7.331999 14.510175 34 H 5.894996 4.214718 4.477256 4.116564 11.220673 35 H 7.441397 6.893949 6.567384 5.477815 10.938694 36 H 6.024820 4.877567 4.033132 2.565621 9.716592 37 H 10.052841 8.029285 8.069310 3.351046 7.730368 38 H 11.846876 9.943951 9.783191 4.094965 5.635286 39 H 13.955641 12.176031 11.877790 5.845011 3.487529 40 H 12.512559 11.281425 10.571946 4.860840 3.489038 41 H 10.084620 8.801807 8.125702 2.466597 5.652095 42 H 3.931539 3.305283 2.069539 4.941998 12.125126 43 H 4.147162 2.791326 2.085827 5.110505 12.428407 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621131 1.516425 0.000000 15 C 4.647893 4.124063 2.680295 1.557454 0.000000 16 C 5.049893 5.058952 3.892547 2.586946 1.483310 17 C 5.760067 5.748428 4.984265 3.820738 2.455870 18 C 6.313604 5.870146 5.296398 4.363822 2.818294 19 C 5.746406 4.919433 4.477553 3.860363 2.418097 20 C 4.810155 3.856822 3.151131 2.664016 1.473461 21 C 5.480395 4.792415 2.596565 1.471148 1.575847 22 C 6.615745 6.176488 3.879458 2.616818 2.673010 23 C 8.507640 8.405160 6.081006 4.784749 4.870112 24 C 8.801963 8.378537 6.031592 4.829489 4.729139 25 C 10.202449 9.648817 7.308529 6.184286 5.972958 26 C 11.285511 10.869165 8.485111 7.328248 7.194291 27 C 12.578948 12.061825 9.689614 8.579904 8.373452 28 C 12.890043 12.166689 9.868020 8.845867 8.517295 29 C 11.963991 11.098968 8.885364 7.934003 7.524272 30 C 10.598080 9.794286 7.557709 6.563160 6.189204 31 C 14.290098 13.506022 11.229978 10.244083 9.880306 32 H 1.080290 3.136233 4.463326 4.878591 5.415041 33 H 3.151654 1.080343 2.873780 4.066948 4.436015 34 H 5.147538 5.493083 4.171404 2.767514 2.225506 35 H 7.380531 6.918945 6.322496 5.350972 3.796150 36 H 5.950119 4.885922 2.759042 2.183464 2.210289 37 H 9.279439 9.328205 7.024301 5.724355 5.842013 38 H 11.210372 10.981389 8.581487 7.379695 7.365468 39 H 13.431310 13.001468 10.604259 9.474263 9.314094 40 H 12.396152 11.381501 9.273463 8.418420 7.926487 41 H 9.922802 8.983635 6.847496 5.938806 5.480154 42 H 4.144539 2.665385 1.087202 2.176637 2.904782 43 H 3.898655 3.169925 1.093477 2.117804 3.549362 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416654 1.454736 0.000000 19 C 2.752501 2.364538 1.344091 0.000000 20 C 2.443464 2.735647 2.360959 1.330878 0.000000 21 C 2.636261 3.730674 4.053876 3.626893 2.650189 22 C 3.092065 4.135621 4.650933 4.581438 3.877632 23 C 4.717869 5.570416 6.309124 6.613161 6.136972 24 C 4.832080 5.572791 6.002660 6.183078 5.778269 25 C 6.092411 6.659706 6.901209 7.105748 6.848072 26 C 7.170088 7.726144 8.081721 8.394986 8.155439 27 C 8.378338 8.831583 9.054296 9.368288 9.219852 28 C 8.653506 9.007883 9.004704 9.229038 9.165613 29 C 7.795531 8.123109 7.972037 8.082809 8.033401 30 C 6.481357 6.907526 6.852143 6.937569 6.791310 31 C 10.020855 10.304042 10.217776 10.446443 10.450518 32 H 5.575763 6.209375 6.889874 6.476463 5.649815 33 H 5.543326 6.148773 6.025339 4.906021 3.891011 34 H 1.082944 2.109770 3.401561 3.835102 3.432910 35 H 3.302636 2.193085 1.088387 2.161702 3.331185 36 H 3.478504 4.385983 4.370392 3.695244 2.727871 37 H 5.536800 6.331521 7.160073 7.571319 7.140286 38 H 7.223364 7.854090 8.393083 8.769662 8.466646 39 H 9.243774 9.698678 9.993620 10.365049 10.216810 40 H 8.290470 8.529819 8.197535 8.226313 8.252790 41 H 5.926636 6.327044 6.120521 6.070849 5.926269 42 H 4.311581 5.250163 5.265758 4.247108 2.947464 43 H 4.673245 5.868680 6.282949 5.517905 4.193265 21 22 23 24 25 21 C 0.000000 22 C 1.477654 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539707 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778388 2.421974 28 C 7.450127 6.306092 5.207645 4.267653 2.792663 29 C 6.488884 5.518126 4.953598 3.764627 2.421892 30 C 5.127310 4.131975 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307774 7.332213 9.053356 9.470003 10.900772 33 H 5.003436 6.454746 8.788993 8.599176 9.773287 34 H 2.963981 3.065757 4.268597 4.684799 6.032741 35 H 4.862169 5.264440 6.676036 6.282090 6.995325 36 H 1.085500 2.131135 4.486131 3.910826 4.943583 37 H 4.931601 3.482909 1.080095 2.212210 2.944574 38 H 6.292934 4.840249 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068352 4.654512 3.406394 40 H 6.951571 6.156445 5.896748 4.634855 3.406445 41 H 4.471009 3.733547 4.038669 2.675805 2.146680 42 H 2.751553 4.143829 6.478746 6.199408 7.343646 43 H 3.082656 4.110017 6.087931 6.127027 7.400671 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922097 13.243360 13.627507 12.754980 11.378648 33 H 11.051226 12.174173 12.159945 11.019244 9.770188 34 H 6.964196 8.243489 8.690956 7.976386 6.645819 35 H 8.124513 8.980948 8.850522 7.836017 6.842578 36 H 6.262161 7.326724 7.310505 6.225623 4.935258 37 H 2.912495 4.246262 5.282272 5.310434 4.312345 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150493 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716926 9.742173 8.658669 7.391410 43 H 8.490045 9.705130 9.958753 9.056319 7.743306 31 32 33 34 35 31 C 0.000000 32 H 15.041356 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088203 5.542223 6.116200 0.000000 35 H 9.977867 7.926730 7.016501 4.185968 0.000000 36 H 8.629803 6.874834 4.862089 3.974837 5.106815 37 H 6.624616 9.746145 9.766719 4.959489 7.468625 38 H 4.587106 11.773288 11.261068 6.856924 8.500068 39 H 2.673357 14.056240 13.152370 9.028179 9.903591 40 H 2.673816 13.231919 11.204444 8.591751 7.995988 41 H 4.601124 10.751173 8.889218 6.242688 6.149309 42 H 11.050391 5.193887 2.567923 4.796745 6.233339 43 H 11.319892 4.805307 3.522061 4.759605 7.292444 36 37 38 39 40 36 H 0.000000 37 H 5.559495 0.000000 38 H 6.611040 2.251694 0.000000 39 H 8.325660 4.699126 2.460953 0.000000 40 H 6.548786 6.332361 4.958549 4.300514 0.000000 41 H 4.133235 4.785236 4.295367 4.958039 2.483773 42 H 2.487943 7.486301 8.829324 10.683392 8.927361 43 H 3.234469 6.967958 8.516894 10.571812 9.498348 41 42 43 41 H 0.000000 42 H 6.577034 0.000000 43 H 7.120557 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267973 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5498859769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000061 -0.000037 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2120 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2875 1863. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000000369 -0.000000830 2 9 -0.000000243 0.000000716 0.000000377 3 9 -0.000000634 0.000001427 0.000000432 4 8 0.000000252 0.000001034 -0.000001141 5 1 0.000000141 0.000001313 -0.000000658 6 7 -0.000000494 0.000003048 -0.000000502 7 7 -0.000000174 0.000001940 -0.000000719 8 7 -0.000000113 0.000001812 -0.000000295 9 7 0.000000049 -0.000000471 -0.000000011 10 7 0.000000486 -0.000003553 0.000001037 11 6 -0.000000085 0.000002680 -0.000000472 12 6 -0.000000570 0.000002025 -0.000000530 13 6 -0.000000156 0.000001457 -0.000000513 14 6 -0.000000386 0.000000204 -0.000000166 15 6 0.000000238 0.000001175 0.000000209 16 6 -0.000000377 0.000000741 0.000000181 17 6 -0.000000454 0.000000101 0.000000673 18 6 -0.000000442 0.000001423 0.000000708 19 6 -0.000000534 0.000000623 0.000001271 20 6 -0.000000728 0.000001068 0.000000718 21 6 0.000000181 0.000000624 -0.000000328 22 6 -0.000000234 -0.000000241 -0.000000142 23 6 0.000000538 -0.000000934 -0.000000870 24 6 0.000000409 -0.000000983 -0.000000198 25 6 0.000000340 -0.000001588 -0.000000041 26 6 0.000000529 -0.000002115 -0.000000326 27 6 0.000000538 -0.000002611 0.000000085 28 6 0.000000414 -0.000002564 0.000000495 29 6 0.000000172 -0.000002118 0.000000673 30 6 0.000000214 -0.000001707 0.000000510 31 6 0.000000341 -0.000003349 0.000000573 32 1 -0.000000261 0.000002778 -0.000000850 33 1 -0.000000532 0.000002242 0.000000195 34 1 0.000000027 0.000000672 -0.000000470 35 1 -0.000000742 0.000000361 0.000001260 36 1 -0.000000149 0.000000258 0.000000303 37 1 0.000000793 -0.000001170 -0.000000883 38 1 0.000000775 -0.000001980 -0.000000599 39 1 0.000000792 -0.000002917 -0.000000194 40 1 0.000000045 -0.000002302 0.000001117 41 1 0.000000024 -0.000001358 0.000000651 42 1 -0.000000349 0.000001321 -0.000000064 43 1 0.000000057 0.000001286 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000092 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 29 DE= -1.50D-11 DEPred=-4.84D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00257 0.00501 0.00937 0.01081 Eigenvalues --- 0.01291 0.01555 0.01581 0.01659 0.01808 Eigenvalues --- 0.01836 0.01882 0.01936 0.02022 0.02090 Eigenvalues --- 0.02092 0.02146 0.02150 0.02179 0.02184 Eigenvalues --- 0.02206 0.02211 0.02244 0.02314 0.02394 Eigenvalues --- 0.02480 0.02525 0.02566 0.02589 0.02787 Eigenvalues --- 0.02973 0.03185 0.03786 0.05024 0.05434 Eigenvalues --- 0.05867 0.05943 0.06626 0.07028 0.07179 Eigenvalues --- 0.08289 0.08460 0.09153 0.10272 0.12602 Eigenvalues --- 0.13002 0.14232 0.15760 0.15839 0.15960 Eigenvalues --- 0.15998 0.16000 0.16006 0.16016 0.16087 Eigenvalues --- 0.16367 0.16742 0.17895 0.20238 0.21014 Eigenvalues --- 0.21991 0.22352 0.22756 0.22891 0.23629 Eigenvalues --- 0.23829 0.24152 0.24445 0.24600 0.24985 Eigenvalues --- 0.25026 0.25437 0.26041 0.26532 0.28072 Eigenvalues --- 0.29379 0.29791 0.30834 0.31335 0.32879 Eigenvalues --- 0.33199 0.33818 0.34278 0.34487 0.34928 Eigenvalues --- 0.34987 0.35120 0.35269 0.35301 0.35389 Eigenvalues --- 0.35424 0.35448 0.35545 0.35672 0.35910 Eigenvalues --- 0.35958 0.36055 0.37531 0.39887 0.41946 Eigenvalues --- 0.42493 0.43656 0.44374 0.45767 0.46247 Eigenvalues --- 0.46504 0.47682 0.48030 0.48745 0.49480 Eigenvalues --- 0.50819 0.50851 0.51722 0.52286 0.53385 Eigenvalues --- 0.54736 0.55461 0.56809 0.58591 0.61529 Eigenvalues --- 0.64389 0.67670 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.31000052D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03634967D-03 Quartic linear search produced a step of -0.41070. Iteration 1 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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0.00000 0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 -0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 -0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 -0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 -0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 0.00000 2.04742 A1 1.55320 -0.00000 -0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 -0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 -0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14189 -0.00000 -0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 -0.00000 0.00000 0.00000 1.90353 A18 1.96165 -0.00000 -0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 0.00000 2.00107 A24 2.11828 -0.00000 -0.00000 -0.00000 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0.00000 3.13501 D94 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D96 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 -0.00000 -0.00000 3.12875 D100 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.031003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606778 5.318299 7.278255 2 9 0 -1.117591 7.949389 3.829992 3 9 0 3.886695 9.618558 3.858094 4 8 0 3.104080 5.630777 4.900758 5 1 0 3.259494 5.388348 3.966188 6 7 0 5.281283 7.428679 0.957501 7 7 0 4.376851 6.028863 2.470992 8 7 0 4.959894 7.077836 3.090280 9 7 0 2.045524 7.545528 8.477221 10 7 0 -0.362041 9.394096 15.463733 11 6 0 4.592496 6.285973 1.193344 12 6 0 5.490428 7.901347 2.173739 13 6 0 4.932929 7.176718 4.541285 14 6 0 3.528676 6.933778 5.059552 15 6 0 2.414494 8.012843 4.918577 16 6 0 1.056027 7.523340 4.579213 17 6 0 0.112341 8.380452 4.146399 18 6 0 0.347011 9.811583 4.260675 19 6 0 1.636151 10.187604 4.203200 20 6 0 2.660900 9.352331 4.356308 21 6 0 3.059330 7.586279 6.291720 22 6 0 2.276048 6.926771 7.357075 23 6 0 0.975883 5.536135 8.857401 24 6 0 1.308869 6.770034 9.345528 25 6 0 0.949583 7.317671 10.667250 26 6 0 0.334667 6.521053 11.642190 27 6 0 -0.006349 7.050512 12.876499 28 6 0 0.270980 8.394671 13.152916 29 6 0 0.890039 9.199500 12.190646 30 6 0 1.225408 8.659672 10.957969 31 6 0 -0.079670 8.948455 14.433031 32 1 0 4.240198 5.626601 0.413510 33 1 0 6.002633 8.815453 2.436793 34 1 0 0.824394 6.471855 4.695365 35 1 0 -0.477010 10.448611 4.576542 36 1 0 3.686033 8.378503 6.689133 37 1 0 0.399246 4.753562 9.328225 38 1 0 0.125990 5.475426 11.443497 39 1 0 -0.481377 6.430854 13.628572 40 1 0 1.103081 10.239281 12.412100 41 1 0 1.704630 9.273156 10.204415 42 1 0 5.314109 8.155707 4.821093 43 1 0 5.575865 6.399898 4.964221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122043 0.000000 3 F 5.948760 5.275395 0.000000 4 O 2.827020 4.934066 4.195478 0.000000 5 H 3.702184 5.073101 4.277820 0.977930 0.000000 6 N 7.609705 7.033344 3.892799 4.849942 4.159660 7 N 5.593565 5.976971 3.879461 2.771675 1.973412 8 N 5.646104 6.184060 2.862964 2.969152 2.552047 9 N 2.567210 5.636056 5.387364 4.192600 5.145539 10 N 9.353632 11.747424 12.360946 11.736823 12.702562 11 C 6.846681 6.505686 4.324947 4.048406 3.204885 12 C 6.914546 6.812591 2.890990 4.276305 3.808556 13 C 4.691269 6.140989 2.742979 2.421537 2.515828 14 C 3.350538 4.912339 2.963060 1.379605 1.912135 15 C 3.671655 3.696575 2.422874 2.479937 2.917027 16 C 3.528507 2.338260 3.594806 2.807082 3.128780 17 C 4.628028 1.341141 3.982684 4.132829 4.346233 18 C 5.557193 2.407968 3.567730 5.048790 5.304177 19 C 5.759075 3.568190 2.346883 4.837983 5.071911 20 C 5.091400 4.064757 1.349692 3.787189 4.027862 21 C 2.868256 4.861956 3.276770 2.400160 3.206099 22 C 1.743937 5.000285 4.699231 2.898057 3.851238 23 C 1.714405 5.956616 7.080400 4.493685 5.400064 24 C 2.543600 6.140010 6.698598 4.927136 5.886536 25 C 3.989321 7.170800 7.764361 6.382781 7.345898 26 C 4.702001 8.073391 9.099648 7.342285 8.292084 27 C 6.078082 9.158718 10.152944 8.677722 9.634426 28 C 6.764619 9.436277 10.048135 9.152250 10.117568 29 C 6.301509 8.688722 8.864930 8.413098 9.369147 30 C 4.985029 7.536723 7.642652 7.028045 7.982736 31 C 8.198351 10.700460 11.314167 10.583358 11.548991 32 H 7.358986 6.765619 5.284491 4.628842 3.693246 33 H 7.415752 7.306754 2.672503 4.961340 4.648538 34 H 2.934984 2.589070 4.469949 2.438558 2.763223 35 H 6.161292 2.685850 4.499675 6.011726 6.319830 36 H 3.746359 5.606569 3.097222 3.329707 4.066619 37 H 2.445289 6.537941 8.108811 5.261947 6.110271 38 H 4.423422 8.101385 9.425857 7.190312 8.107810 39 H 6.776776 9.935939 11.167083 9.469443 10.413578 40 H 7.129245 9.155739 9.016918 9.036734 9.975725 41 H 4.920659 7.095813 6.719859 6.584388 7.511646 42 H 5.275682 6.510884 2.259383 3.356463 3.551138 43 H 4.719985 6.963458 3.799550 2.589459 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618923 6.142591 0.000000 10 N 15.688873 14.233524 13.667129 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818466 15.422447 12 C 1.321511 2.198775 1.341523 7.192208 14.598070 13 C 3.609480 2.431648 1.454621 4.895377 12.339098 14 C 4.488138 2.870351 2.438683 3.775504 11.377074 15 C 4.924414 3.711831 3.270470 3.608111 10.991693 16 C 5.565838 4.207841 4.201854 4.021699 11.134784 17 C 6.147593 5.150049 5.129422 4.815633 11.372536 18 C 6.398143 5.809608 5.488341 5.079292 11.233235 19 C 5.606533 5.273244 4.685778 5.041369 11.463945 20 C 4.703056 4.188597 3.472971 4.541491 11.511508 21 C 5.780640 4.331209 3.757643 2.409538 9.954889 22 C 7.087870 5.393832 5.042955 1.300279 8.874971 23 C 9.193835 7.252281 7.176968 2.307884 7.766436 24 C 9.304455 7.564463 7.249335 1.377683 6.863678 25 C 10.632740 8.976961 8.576164 2.459519 5.388706 26 C 11.809123 10.034559 9.738476 3.740804 4.831560 27 C 13.044714 11.337141 10.974261 4.879434 3.508943 28 C 13.219850 11.685834 11.179294 5.072690 2.596043 29 C 12.190257 10.801966 10.192244 4.226145 3.509796 30 C 10.861622 9.427700 8.851504 2.840426 4.833351 31 C 14.582162 13.094845 12.552069 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574515 16.182826 33 H 2.152160 3.226364 2.129239 7.331998 14.510172 34 H 5.894998 4.214739 4.477262 4.116596 11.220734 35 H 7.441464 6.894017 6.567422 5.477806 10.938745 36 H 6.024831 4.877576 4.033138 2.565614 9.716581 37 H 10.052838 8.029282 8.069307 3.351046 7.730367 38 H 11.846871 9.943940 9.783179 4.094964 5.635286 39 H 13.955642 12.176024 11.877778 5.845010 3.487529 40 H 12.512581 11.281436 10.571947 4.860841 3.489038 41 H 10.084640 8.801820 8.125706 2.466599 5.652095 42 H 3.931538 3.305283 2.069538 4.941987 12.125101 43 H 4.147165 2.791325 2.085828 5.110473 12.428343 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061888 3.621130 1.516426 0.000000 15 C 4.647917 4.124068 2.680292 1.557452 0.000000 16 C 5.049931 5.058963 3.892551 2.586949 1.483312 17 C 5.760136 5.748456 4.984273 3.820741 2.455872 18 C 6.313683 5.870183 5.296404 4.363824 2.818295 19 C 5.746471 4.919465 4.477553 3.860359 2.418092 20 C 4.810193 3.856837 3.151130 2.664017 1.473462 21 C 5.480405 4.792418 2.596562 1.471149 1.575846 22 C 6.615749 6.176489 3.879454 2.616818 2.673012 23 C 8.507639 8.405158 6.081001 4.784748 4.870115 24 C 8.801968 8.378536 6.031580 4.829487 4.729152 25 C 10.202456 9.648818 7.308512 6.184284 5.972978 26 C 11.285511 10.869161 8.485090 7.328244 7.194310 27 C 12.578951 12.061822 9.689591 8.579900 8.373475 28 C 12.890054 12.166690 9.867997 8.845865 8.517323 29 C 11.964008 11.098973 8.885343 7.934003 7.524301 30 C 10.598096 9.794292 7.557691 6.563160 6.189230 31 C 14.290110 13.506023 11.229952 10.244080 9.880337 32 H 1.080290 3.136232 4.463325 4.878595 5.415070 33 H 3.151653 1.080343 2.873779 4.066944 4.436009 34 H 5.147552 5.493079 4.171406 2.767516 2.225508 35 H 7.380615 6.918983 6.322496 5.350969 3.796149 36 H 5.950130 4.885929 2.759037 2.183466 2.210291 37 H 9.279435 9.328202 7.024297 5.724355 5.842014 38 H 11.210366 10.981380 8.581467 7.379689 7.365481 39 H 13.431309 13.001462 10.604235 9.474257 9.314116 40 H 12.396175 11.381511 9.273443 8.418421 7.926520 41 H 9.922824 8.983646 6.847481 5.938808 5.480181 42 H 4.144538 2.665384 1.087203 2.176636 2.904768 43 H 3.898655 3.169928 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636260 3.730665 4.053862 3.626878 2.650189 22 C 3.092065 4.135609 4.650916 4.581422 3.877635 23 C 4.717871 5.570403 6.309107 6.613146 6.136975 24 C 4.832097 5.572798 6.002660 6.183077 5.778284 25 C 6.092440 6.659728 6.901224 7.105761 6.848097 26 C 7.170118 7.726169 8.081739 8.395001 8.155463 27 C 8.378375 8.831618 9.054325 9.368312 9.219883 28 C 8.653549 9.007926 9.004742 9.229069 9.165650 29 C 7.795574 8.123151 7.972074 8.082842 8.033440 30 C 6.481394 6.907559 6.852169 6.937593 6.791343 31 C 10.020903 10.304091 10.217821 10.446481 10.450559 32 H 5.575810 6.209458 6.889968 6.476539 5.649859 33 H 5.543323 6.148782 6.025354 4.906033 3.891010 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385975 4.370377 3.695230 2.727876 37 H 5.536800 6.331506 7.160054 7.571303 7.140288 38 H 7.223387 7.854108 8.393095 8.769670 8.466664 39 H 9.243811 9.698714 9.993650 10.365073 10.216839 40 H 8.290516 8.529867 8.197578 8.226352 8.252833 41 H 5.926672 6.327075 6.120546 6.070873 5.926304 42 H 4.311573 5.250154 5.265744 4.247090 2.947448 43 H 4.673253 5.868690 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539707 1.475107 0.000000 26 C 6.098035 4.721841 3.022627 2.507133 1.401153 27 C 7.283182 5.974001 4.405822 3.778388 2.421975 28 C 7.450128 6.306092 5.207645 4.267653 2.792664 29 C 6.488885 5.518127 4.953598 3.764627 2.421892 30 C 5.127311 4.131976 3.772417 2.485491 1.400559 31 C 8.831183 7.726950 6.621613 5.705808 4.230830 32 H 6.307785 7.332219 9.053355 9.470010 10.900782 33 H 5.003435 6.454745 8.788990 8.599174 9.773285 34 H 2.963988 3.065770 4.268614 4.684831 6.032784 35 H 4.862147 5.264414 6.676007 6.282079 6.995332 36 H 1.085500 2.131133 4.486129 3.910821 4.943575 37 H 4.931601 3.482909 1.080095 2.212209 2.944573 38 H 6.292932 4.840247 2.722847 2.734352 2.162112 39 H 8.228062 6.868842 5.068353 4.654512 3.406394 40 H 6.951574 6.156447 5.896748 4.634855 3.406445 41 H 4.471012 3.733548 4.038668 2.675805 2.146680 42 H 2.751548 4.143827 6.478745 6.199399 7.343632 43 H 3.082645 4.110004 6.087920 6.126998 7.400630 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922101 13.243368 13.627523 12.755004 11.378669 33 H 11.051220 12.174167 12.159943 11.019245 9.770189 34 H 6.964239 8.243539 8.691010 7.976440 6.645868 35 H 8.124525 8.980973 8.850556 7.836050 6.842597 36 H 6.262152 7.326714 7.310495 6.225614 4.935250 37 H 2.912495 4.246261 5.282271 5.310433 4.312343 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601994 9.716907 9.742152 8.658649 7.391394 43 H 8.490000 9.705078 9.958697 9.056266 7.743259 31 32 33 34 35 31 C 0.000000 32 H 15.041375 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088261 5.542243 6.116188 0.000000 35 H 9.977911 7.926832 7.016517 4.185972 0.000000 36 H 8.629793 6.874846 4.862094 3.974844 5.106791 37 H 6.624615 9.746141 9.766716 4.959503 7.468594 38 H 4.587106 11.773283 11.261058 6.856961 8.500073 39 H 2.673357 14.056243 13.152362 9.028228 9.903617 40 H 2.673816 13.231949 11.204448 8.591807 7.996028 41 H 4.601124 10.751200 8.889223 6.242735 6.149326 42 H 11.050369 5.193886 2.567921 4.796739 6.233319 43 H 11.319831 4.805307 3.522063 4.759615 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611031 2.251696 0.000000 39 H 8.325650 4.699126 2.460953 0.000000 40 H 6.548778 6.332359 4.958549 4.300514 0.000000 41 H 4.133228 4.785234 4.295367 4.958039 2.483773 42 H 2.487939 7.486301 8.829310 10.683373 8.927341 43 H 3.234449 6.967950 8.516854 10.571760 9.498292 41 42 43 41 H 0.000000 42 H 6.577019 0.000000 43 H 7.120513 1.780973 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267950 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5481266387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000063 0.000029 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2130 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000000310 -0.000000780 2 9 -0.000000229 0.000000663 0.000000419 3 9 -0.000000518 0.000001486 0.000000614 4 8 0.000000227 0.000000945 -0.000000864 5 1 0.000000086 0.000001271 -0.000000939 6 7 -0.000000519 0.000002793 -0.000000259 7 7 -0.000000160 0.000002030 -0.000000787 8 7 -0.000000163 0.000001834 -0.000000350 9 7 -0.000000028 -0.000000543 -0.000000163 10 7 0.000000429 -0.000003603 0.000000883 11 6 -0.000000262 0.000002598 -0.000000684 12 6 -0.000000475 0.000002234 -0.000000298 13 6 -0.000000101 0.000001333 -0.000000476 14 6 -0.000000172 0.000000733 -0.000000213 15 6 -0.000000118 0.000000994 -0.000000011 16 6 -0.000000185 0.000000732 0.000000138 17 6 -0.000000524 0.000000654 0.000000467 18 6 -0.000000531 0.000000654 0.000000979 19 6 -0.000000486 0.000000991 0.000001041 20 6 -0.000000780 0.000000938 0.000000639 21 6 0.000000089 0.000000402 -0.000000108 22 6 0.000000068 -0.000000178 -0.000000111 23 6 0.000000543 -0.000000914 -0.000000744 24 6 0.000000373 -0.000001041 -0.000000188 25 6 0.000000374 -0.000001587 -0.000000008 26 6 0.000000535 -0.000002053 -0.000000282 27 6 0.000000582 -0.000002580 0.000000003 28 6 0.000000402 -0.000002668 0.000000465 29 6 0.000000176 -0.000002180 0.000000695 30 6 0.000000212 -0.000001720 0.000000482 31 6 0.000000394 -0.000003207 0.000000747 32 1 -0.000000251 0.000002784 -0.000000899 33 1 -0.000000551 0.000002295 0.000000159 34 1 -0.000000023 0.000000605 -0.000000318 35 1 -0.000000688 0.000000457 0.000001265 36 1 -0.000000129 0.000000310 0.000000207 37 1 0.000000700 -0.000001197 -0.000000894 38 1 0.000000729 -0.000002031 -0.000000622 39 1 0.000000760 -0.000002937 -0.000000207 40 1 0.000000044 -0.000002245 0.000001105 41 1 0.000000023 -0.000001329 0.000000663 42 1 -0.000000279 0.000001323 -0.000000032 43 1 0.000000027 0.000001264 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000039 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 30 DE= -2.77D-11 DEPred=-2.03D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00213 0.00262 0.00424 0.00939 0.01062 Eigenvalues --- 0.01286 0.01541 0.01577 0.01669 0.01806 Eigenvalues --- 0.01827 0.01873 0.01930 0.02020 0.02079 Eigenvalues --- 0.02093 0.02146 0.02149 0.02177 0.02184 Eigenvalues --- 0.02206 0.02210 0.02246 0.02301 0.02380 Eigenvalues --- 0.02484 0.02521 0.02574 0.02583 0.02780 Eigenvalues --- 0.02907 0.03193 0.03823 0.05009 0.05444 Eigenvalues --- 0.05875 0.05971 0.06604 0.07055 0.07238 Eigenvalues --- 0.08277 0.08510 0.09151 0.10259 0.12493 Eigenvalues --- 0.12970 0.14198 0.15739 0.15854 0.15965 Eigenvalues --- 0.15998 0.16000 0.16007 0.16019 0.16094 Eigenvalues --- 0.16359 0.16729 0.17893 0.20237 0.20997 Eigenvalues --- 0.21991 0.22332 0.22717 0.22898 0.23619 Eigenvalues --- 0.23821 0.24165 0.24462 0.24603 0.24979 Eigenvalues --- 0.25031 0.25426 0.26064 0.26525 0.28212 Eigenvalues --- 0.29478 0.29776 0.30870 0.31384 0.32797 Eigenvalues --- 0.33223 0.33773 0.34265 0.34498 0.34890 Eigenvalues --- 0.34986 0.35106 0.35278 0.35305 0.35390 Eigenvalues --- 0.35431 0.35457 0.35555 0.35668 0.35911 Eigenvalues --- 0.35961 0.36058 0.37556 0.39908 0.41949 Eigenvalues --- 0.42492 0.43529 0.44452 0.45778 0.46242 Eigenvalues --- 0.46494 0.47631 0.48073 0.48763 0.49417 Eigenvalues --- 0.50851 0.51076 0.51735 0.52211 0.53387 Eigenvalues --- 0.54721 0.55367 0.56885 0.58610 0.61424 Eigenvalues --- 0.64430 0.67834 1.29706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.05736233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13142883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 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2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96165 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11828 A25 2.10671 0.00000 0.00000 0.00000 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3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.529589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318273 7.278277 2 9 0 -1.117576 7.949387 3.830015 3 9 0 3.886718 9.618555 3.858130 4 8 0 3.104088 5.630767 4.900759 5 1 0 3.259483 5.388347 3.966182 6 7 0 5.281239 7.428709 0.957487 7 7 0 4.376803 6.028889 2.470971 8 7 0 4.959880 7.077840 3.090266 9 7 0 2.045539 7.545519 8.477225 10 7 0 -0.362109 9.394128 15.463698 11 6 0 4.592431 6.286015 1.193323 12 6 0 5.490415 7.901354 2.173729 13 6 0 4.932939 7.176701 4.541273 14 6 0 3.528691 6.933766 5.059556 15 6 0 2.414510 8.012835 4.918593 16 6 0 1.056041 7.523336 4.579235 17 6 0 0.112357 8.380449 4.146418 18 6 0 0.347030 9.811578 4.260690 19 6 0 1.636171 10.187601 4.203216 20 6 0 2.660917 9.352325 4.356329 21 6 0 3.059356 7.586263 6.291729 22 6 0 2.276078 6.926754 7.357087 23 6 0 0.975927 5.536114 8.857420 24 6 0 1.308891 6.770022 9.345536 25 6 0 0.949589 7.317668 10.667250 26 6 0 0.334664 6.521055 11.642189 27 6 0 -0.006369 7.050523 12.876489 28 6 0 0.270951 8.394686 13.152899 29 6 0 0.890020 9.199508 12.190631 30 6 0 1.225406 8.659672 10.957962 31 6 0 -0.079721 8.948479 14.433004 32 1 0 4.240105 5.626663 0.413484 33 1 0 6.002644 8.815445 2.436788 34 1 0 0.824405 6.471852 4.695393 35 1 0 -0.476991 10.448608 4.576551 36 1 0 3.686063 8.378485 6.689139 37 1 0 0.399300 4.753536 9.328249 38 1 0 0.125992 5.475427 11.443501 39 1 0 -0.481405 6.430870 13.628561 40 1 0 1.103054 10.239292 12.412078 41 1 0 1.704635 9.273152 10.204410 42 1 0 5.314133 8.155682 4.821089 43 1 0 5.575873 6.399868 4.964189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122077 0.000000 3 F 5.948758 5.275402 0.000000 4 O 2.827018 4.934059 4.195478 0.000000 5 H 3.702181 5.073077 4.277821 0.977931 0.000000 6 N 7.609705 7.033302 3.892793 4.849945 4.159666 7 N 5.593560 5.976915 3.879445 2.771673 1.973411 8 N 5.646101 6.184035 2.862958 2.969153 2.552051 9 N 2.567209 5.636042 5.387342 4.192602 5.145537 10 N 9.353632 11.747365 12.360910 11.736826 12.702562 11 C 6.846678 6.505622 4.324933 4.048406 3.204888 12 C 6.914547 6.812572 2.890992 4.276308 3.808563 13 C 4.691263 6.140982 2.742975 2.421536 2.515829 14 C 3.350536 4.912337 2.963056 1.379605 1.912134 15 C 3.671665 3.696574 2.422873 2.479937 2.917020 16 C 3.528527 2.338260 3.594811 2.807079 3.128764 17 C 4.628058 1.341141 3.982689 4.132825 4.346212 18 C 5.557223 2.407968 3.567730 5.048786 5.304158 19 C 5.759099 3.568193 2.346883 4.837984 5.071900 20 C 5.091410 4.064757 1.349692 3.787188 4.027854 21 C 2.868255 4.861960 3.276758 2.400160 3.206097 22 C 1.743937 5.000290 4.699218 2.898057 3.851236 23 C 1.714405 5.956630 7.080391 4.493684 5.400062 24 C 2.543601 6.140002 6.698579 4.927138 5.886534 25 C 3.989321 7.170776 7.764337 6.382783 7.345897 26 C 4.702002 8.073364 9.099625 7.342289 8.292085 27 C 6.078082 9.158681 10.152917 8.677726 9.634428 28 C 6.764619 9.436232 10.048103 9.152253 10.117567 29 C 6.301510 8.688679 8.864896 8.413100 9.369144 30 C 4.985029 7.536690 7.642621 7.028046 7.982733 31 C 8.198351 10.700407 11.314133 10.583362 11.548990 32 H 7.358982 6.765535 5.284474 4.628842 3.693247 33 H 7.415754 7.306755 2.672516 4.961346 4.648546 34 H 2.935000 2.589069 4.469956 2.438556 2.763211 35 H 6.161330 2.685847 4.499675 6.011725 6.319813 36 H 3.746357 5.606573 3.097201 3.329708 4.066619 37 H 2.445289 6.537963 8.108804 5.261946 6.110269 38 H 4.423423 8.101365 9.425839 7.190318 8.107814 39 H 6.776777 9.935900 11.167057 9.469449 10.413581 40 H 7.129245 9.155691 9.016881 9.036734 9.975721 41 H 4.920659 7.095783 6.719826 6.584387 7.511640 42 H 5.275676 6.510888 2.259381 3.356463 3.551140 43 H 4.719974 6.963448 3.799547 2.589452 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350482 0.000000 9 N 8.187176 6.618915 6.142592 0.000000 10 N 15.688862 14.233519 13.667135 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818454 15.422432 12 C 1.321511 2.198775 1.341523 7.192208 14.598071 13 C 3.609480 2.431648 1.454621 4.895387 12.339120 14 C 4.488136 2.870343 2.438681 3.775505 11.377077 15 C 4.924398 3.711804 3.270460 3.608100 10.991670 16 C 5.565816 4.207803 4.201839 4.021682 11.134745 17 C 6.147554 5.149996 5.129398 4.815619 11.372488 18 C 6.398095 5.809553 5.488315 5.079284 11.233188 19 C 5.606493 5.273199 4.685757 5.041362 11.463907 20 C 4.703031 4.188563 3.472957 4.541478 11.511476 21 C 5.780633 4.331198 3.757639 2.409538 9.954889 22 C 7.087865 5.393824 5.042954 1.300279 8.874971 23 C 9.193833 7.252276 7.176968 2.307884 7.766436 24 C 9.304450 7.564457 7.249337 1.377683 6.863678 25 C 10.632733 8.976955 8.576167 2.459519 5.388706 26 C 11.809119 10.034558 9.738482 3.740805 4.831560 27 C 13.044709 11.337140 10.974268 4.879434 3.508943 28 C 13.219840 11.685829 11.179299 5.072690 2.596043 29 C 12.190244 10.801956 10.192246 4.226144 3.509796 30 C 10.861609 9.427690 8.851505 2.840425 4.833351 31 C 14.582151 13.094840 12.552074 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574499 16.182802 33 H 2.152160 3.226364 2.129240 7.332003 14.510180 34 H 5.894988 4.214712 4.477254 4.116573 11.220690 35 H 7.441413 6.893962 6.567397 5.477805 10.938696 36 H 6.024823 4.877567 4.033135 2.565619 9.716589 37 H 10.052837 8.029278 8.069307 3.351046 7.730367 38 H 11.846872 9.943943 9.783187 4.094965 5.635286 39 H 13.955639 12.176025 11.877787 5.845011 3.487530 40 H 12.512564 11.281424 10.571948 4.860840 3.489038 41 H 10.084623 8.801806 8.125703 2.466597 5.652095 42 H 3.931538 3.305282 2.069538 4.941997 12.125122 43 H 4.147165 2.791331 2.085828 5.110498 12.428391 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061881 3.621131 1.516426 0.000000 15 C 4.647890 4.124064 2.680294 1.557453 0.000000 16 C 5.049892 5.058955 3.892548 2.586948 1.483311 17 C 5.760077 5.748438 4.984268 3.820740 2.455871 18 C 6.313617 5.870160 5.296401 4.363824 2.818295 19 C 5.746417 4.919446 4.477553 3.860362 2.418095 20 C 4.810156 3.856827 3.151130 2.664017 1.473461 21 C 5.480393 4.792417 2.596565 1.471149 1.575847 22 C 6.615740 6.176488 3.879457 2.616818 2.673011 23 C 8.507634 8.405159 6.081003 4.784747 4.870116 24 C 8.801959 8.378537 6.031588 4.829488 4.729144 25 C 10.202445 9.648818 7.308525 6.184285 5.972965 26 C 11.285505 10.869165 8.485105 7.328247 7.194297 27 C 12.578943 12.061826 9.689609 8.579903 8.373459 28 C 12.890040 12.166691 9.868015 8.845867 8.517303 29 C 11.963990 11.098972 8.885360 7.934003 7.524281 30 C 10.598079 9.794289 7.557705 6.563160 6.189212 31 C 14.290096 13.506025 11.229973 10.244082 9.880315 32 H 1.080290 3.136232 4.463326 4.878587 5.415036 33 H 3.151653 1.080343 2.873779 4.066949 4.436017 34 H 5.147528 5.493079 4.171404 2.767515 2.225507 35 H 7.380546 6.918960 6.322497 5.350972 3.796151 36 H 5.950120 4.885926 2.759042 2.183465 2.210290 37 H 9.279432 9.328203 7.024297 5.724354 5.842017 38 H 11.210365 10.981386 8.581482 7.379693 7.365473 39 H 13.431304 13.001467 10.604253 9.474261 9.314101 40 H 12.396153 11.381507 9.273460 8.418420 7.926497 41 H 9.922803 8.983640 6.847493 5.938807 5.480162 42 H 4.144538 2.665385 1.087203 2.176637 2.904776 43 H 3.898660 3.169926 1.093477 2.117804 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752499 2.364536 1.344091 0.000000 20 C 2.443463 2.735647 2.360960 1.330878 0.000000 21 C 2.636260 3.730670 4.053870 3.626886 2.650189 22 C 3.092064 4.135615 4.650925 4.581430 3.877633 23 C 4.717874 5.570416 6.309123 6.613159 6.136976 24 C 4.832085 5.572791 6.002658 6.183075 5.778274 25 C 6.092418 6.659708 6.901209 7.105747 6.848080 26 C 7.170096 7.726147 8.081722 8.394986 8.155446 27 C 8.378347 8.831588 9.054298 9.368290 9.219861 28 C 8.653516 9.007889 9.004707 9.229041 9.165624 29 C 7.795541 8.123114 7.972040 8.082812 8.033413 30 C 6.481366 6.907530 6.852144 6.937570 6.791320 31 C 10.020866 10.304048 10.217780 10.446447 10.450529 32 H 5.575760 6.209382 6.889886 6.476472 5.649815 33 H 5.543329 6.148783 6.025352 4.906034 3.891017 34 H 1.082944 2.109770 3.401562 3.835100 3.432909 35 H 3.302637 2.193086 1.088387 2.161702 3.331187 36 H 3.478504 4.385979 4.370385 3.695236 2.727873 37 H 5.536807 6.331525 7.160075 7.571319 7.140291 38 H 7.223370 7.854092 8.393083 8.769661 8.466652 39 H 9.243783 9.698683 9.993623 10.365051 10.216818 40 H 8.290480 8.529825 8.197539 8.226317 8.252803 41 H 5.926645 6.327047 6.120523 6.070850 5.926280 42 H 4.311577 5.250159 5.265752 4.247101 2.947458 43 H 4.673248 5.868684 6.282951 5.517903 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539707 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405821 3.778388 2.421975 28 C 7.450128 6.306092 5.207645 4.267653 2.792664 29 C 6.488884 5.518126 4.953598 3.764627 2.421892 30 C 5.127310 4.131975 3.772418 2.485491 1.400559 31 C 8.831183 7.726950 6.621614 5.705808 4.230830 32 H 6.307770 7.332206 9.053347 9.469996 10.900766 33 H 5.003439 6.454749 8.788994 8.599179 9.773290 34 H 2.963985 3.065763 4.268610 4.684812 6.032756 35 H 4.862161 5.264430 6.676033 6.282085 6.995322 36 H 1.085500 2.131134 4.486129 3.910824 4.943581 37 H 4.931601 3.482909 1.080095 2.212210 2.944574 38 H 6.292933 4.840248 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068352 4.654512 3.406394 40 H 6.951572 6.156446 5.896749 4.634855 3.406445 41 H 4.471010 3.733547 4.038669 2.675805 2.146680 42 H 2.751552 4.143830 6.478745 6.199406 7.343644 43 H 3.082653 4.110014 6.087924 6.127018 7.400660 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922089 13.243353 13.627502 12.754978 11.378645 33 H 11.051228 12.174176 12.159950 11.019251 9.770193 34 H 6.964211 8.243505 8.690973 7.976402 6.645835 35 H 8.124512 8.980948 8.850523 7.836018 6.842576 36 H 6.262158 7.326721 7.310503 6.225620 4.935256 37 H 2.912494 4.246261 5.282272 5.310434 4.312345 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602007 9.716923 9.742170 8.658666 7.391408 43 H 8.490032 9.705116 9.958739 9.056305 7.743294 31 32 33 34 35 31 C 0.000000 32 H 15.041352 0.000000 33 H 13.450727 4.167569 0.000000 34 H 10.088220 5.542210 6.116198 0.000000 35 H 9.977869 7.926744 7.016515 4.185970 0.000000 36 H 8.629801 6.874833 4.862095 3.974840 5.106805 37 H 6.624616 9.746135 9.766719 4.959503 7.468625 38 H 4.587106 11.773278 11.261068 6.856938 8.500066 39 H 2.673357 14.056232 13.152372 9.028195 9.903591 40 H 2.673816 13.231919 11.204452 8.591768 7.995989 41 H 4.601124 10.751172 8.889225 6.242703 6.149307 42 H 11.050388 5.193886 2.567923 4.796742 6.233332 43 H 11.319877 4.805313 3.522059 4.759609 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611037 2.251692 0.000000 39 H 8.325658 4.699125 2.460953 0.000000 40 H 6.548784 6.332361 4.958549 4.300514 0.000000 41 H 4.133233 4.785236 4.295367 4.958039 2.483773 42 H 2.487944 7.486299 8.829322 10.683389 8.927359 43 H 3.234464 6.967950 8.516882 10.571798 9.498334 41 42 43 41 H 0.000000 42 H 6.577032 0.000000 43 H 7.120544 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267969 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5496525262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000051 -0.000024 0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2191 158. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000000336 -0.000000835 2 9 -0.000000385 0.000000626 0.000000408 3 9 -0.000000589 0.000001444 0.000000529 4 8 0.000000289 0.000001017 -0.000000896 5 1 0.000000083 0.000001320 -0.000000823 6 7 -0.000000446 0.000002848 -0.000000398 7 7 -0.000000188 0.000001813 -0.000000993 8 7 -0.000000146 0.000001932 -0.000000234 9 7 0.000000183 -0.000000610 0.000000066 10 7 0.000000498 -0.000003598 0.000001060 11 6 -0.000000096 0.000002507 -0.000000477 12 6 -0.000000591 0.000002360 -0.000000501 13 6 -0.000000329 0.000001427 -0.000000284 14 6 -0.000000303 0.000000727 -0.000000257 15 6 -0.000000089 0.000000814 0.000000349 16 6 -0.000000331 0.000000797 0.000000057 17 6 -0.000000166 0.000000311 0.000000485 18 6 -0.000000477 0.000001221 0.000000938 19 6 -0.000000940 0.000000868 0.000001016 20 6 -0.000000390 0.000000929 0.000000760 21 6 0.000000097 0.000000471 -0.000000432 22 6 0.000000035 -0.000000119 -0.000000237 23 6 0.000000572 -0.000000897 -0.000000835 24 6 0.000000276 -0.000001006 -0.000000148 25 6 0.000000338 -0.000001599 -0.000000042 26 6 0.000000549 -0.000002093 -0.000000338 27 6 0.000000610 -0.000002343 0.000000145 28 6 0.000000399 -0.000002542 0.000000570 29 6 0.000000096 -0.000002261 0.000000898 30 6 0.000000156 -0.000001698 0.000000546 31 6 0.000000456 -0.000003406 0.000000254 32 1 -0.000000153 0.000002745 -0.000000853 33 1 -0.000000565 0.000002298 0.000000202 34 1 0.000000029 0.000000660 -0.000000347 35 1 -0.000000641 0.000000377 0.000001310 36 1 -0.000000121 0.000000237 0.000000233 37 1 0.000000679 -0.000001171 -0.000000894 38 1 0.000000719 -0.000002006 -0.000000618 39 1 0.000000790 -0.000002948 -0.000000233 40 1 0.000000050 -0.000002326 0.000001069 41 1 0.000000012 -0.000001322 0.000000623 42 1 -0.000000331 0.000001273 -0.000000056 43 1 0.000000099 0.000001259 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000722 RMS 0.000000121 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 31 DE= 2.36D-11 DEPred=-1.53D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00220 0.00266 0.00480 0.00945 0.01067 Eigenvalues --- 0.01297 0.01545 0.01588 0.01666 0.01809 Eigenvalues --- 0.01825 0.01868 0.01941 0.02029 0.02084 Eigenvalues --- 0.02093 0.02145 0.02150 0.02182 0.02184 Eigenvalues --- 0.02207 0.02211 0.02250 0.02343 0.02408 Eigenvalues --- 0.02485 0.02520 0.02573 0.02586 0.02857 Eigenvalues --- 0.02968 0.03219 0.03818 0.05063 0.05462 Eigenvalues --- 0.05885 0.06024 0.06706 0.07156 0.07279 Eigenvalues --- 0.08212 0.08506 0.09166 0.10235 0.12463 Eigenvalues --- 0.13151 0.14320 0.15739 0.15852 0.15961 Eigenvalues --- 0.15997 0.16000 0.16007 0.16026 0.16096 Eigenvalues --- 0.16393 0.16739 0.17863 0.20289 0.21021 Eigenvalues --- 0.21994 0.22374 0.22792 0.22891 0.23704 Eigenvalues --- 0.23852 0.24207 0.24472 0.24617 0.24976 Eigenvalues --- 0.25048 0.25429 0.26065 0.26502 0.28250 Eigenvalues --- 0.29487 0.29830 0.30984 0.31390 0.32875 Eigenvalues --- 0.33181 0.33703 0.34314 0.34548 0.34936 Eigenvalues --- 0.34991 0.35115 0.35286 0.35304 0.35387 Eigenvalues --- 0.35432 0.35453 0.35563 0.35664 0.35913 Eigenvalues --- 0.35969 0.36054 0.37568 0.40045 0.41987 Eigenvalues --- 0.42494 0.43643 0.44482 0.45768 0.46221 Eigenvalues --- 0.46507 0.47616 0.48021 0.48823 0.49534 Eigenvalues --- 0.50810 0.51120 0.51790 0.52196 0.53355 Eigenvalues --- 0.54788 0.55367 0.56894 0.58660 0.61380 Eigenvalues --- 0.64438 0.67654 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.53635483D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20293569D-03 Quartic linear search produced a step of -0.73034. Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 -0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 -0.00000 0.00000 -0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74905 0.00000 0.00000 -0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51499 0.00000 -0.00000 0.00000 -0.00000 2.51499 R32 2.79236 0.00000 -0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58530 0.00000 -0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 -0.00000 0.00000 0.00000 2.78755 R37 2.64780 -0.00000 -0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 -0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 -0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 -0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 -0.00000 -0.00000 -0.00000 1.90353 A18 1.96165 -0.00000 -0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 -0.00000 0.00000 2.00841 A23 2.00107 0.00000 -0.00000 0.00000 -0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 0.00000 2.11828 A25 2.10672 -0.00000 -0.00000 0.00000 -0.00000 2.10671 A26 2.03448 0.00000 0.00000 -0.00000 0.00000 2.03448 A27 2.14689 0.00000 0.00000 0.00000 0.00000 2.14689 A28 1.94534 -0.00000 -0.00000 0.00000 -0.00000 1.94534 A29 2.07692 0.00000 -0.00000 0.00000 -0.00000 2.07692 A30 2.10616 -0.00000 0.00000 -0.00000 0.00000 2.10616 A31 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A32 2.08492 -0.00000 -0.00000 0.00000 -0.00000 2.08492 A33 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A34 2.11069 0.00000 0.00000 -0.00000 0.00000 2.11069 A35 2.07450 -0.00000 -0.00000 -0.00000 -0.00000 2.07450 A36 2.08058 0.00000 -0.00000 0.00000 0.00000 2.08058 A37 2.01151 -0.00000 -0.00000 0.00000 -0.00000 2.01151 A38 2.06742 0.00000 0.00000 -0.00000 0.00000 2.06742 A39 2.18318 0.00000 0.00000 -0.00000 0.00000 2.18318 A40 2.16277 0.00000 0.00000 -0.00000 0.00000 2.16277 A41 2.06241 0.00000 0.00000 -0.00000 0.00000 2.06241 A42 2.13298 -0.00000 0.00000 -0.00000 0.00000 2.13298 A43 2.07794 0.00000 -0.00000 0.00000 -0.00000 2.07794 A44 2.18342 0.00000 -0.00000 0.00000 -0.00000 2.18342 A45 2.03325 -0.00000 -0.00000 -0.00000 -0.00000 2.03325 A46 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A47 1.93661 0.00000 0.00000 -0.00000 0.00000 1.93661 A48 1.94746 -0.00000 -0.00000 -0.00000 -0.00000 1.94746 A49 1.99303 0.00000 -0.00000 0.00000 -0.00000 1.99303 A50 2.19259 0.00000 0.00000 0.00000 0.00000 2.19259 A51 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A52 1.93230 0.00000 0.00000 0.00000 0.00000 1.93230 A53 2.10125 -0.00000 0.00000 -0.00000 0.00000 2.10125 A54 2.24963 -0.00000 -0.00000 -0.00000 -0.00000 2.24963 A55 1.99649 -0.00000 0.00000 -0.00000 -0.00000 1.99649 A56 2.07829 -0.00000 0.00000 -0.00000 0.00000 2.07829 A57 2.20838 0.00000 -0.00000 0.00000 0.00000 2.20838 A58 2.11680 0.00000 -0.00000 0.00000 0.00000 2.11680 A59 2.08720 0.00000 0.00000 -0.00000 0.00000 2.08720 A60 2.07919 -0.00000 -0.00000 -0.00000 -0.00000 2.07919 A61 2.10664 -0.00000 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D3 -0.01075 -0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D4 3.12639 0.00000 -0.00000 0.00000 0.00000 3.12639 D5 -0.89101 -0.00000 0.00001 0.00000 0.00001 -0.89100 D6 1.65620 -0.00000 0.00001 0.00000 0.00001 1.65622 D7 2.87613 0.00000 0.00001 0.00000 0.00001 2.87614 D8 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D9 3.13425 0.00000 0.00000 -0.00000 0.00000 3.13425 D10 0.00609 -0.00000 -0.00000 0.00000 0.00000 0.00609 D11 -3.12890 -0.00000 -0.00000 -0.00000 -0.00000 -3.12890 D12 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D13 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D14 0.00512 -0.00000 -0.00000 -0.00000 -0.00000 0.00512 D15 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D16 -0.00343 -0.00000 0.00000 -0.00000 -0.00000 -0.00343 D17 3.13189 0.00000 0.00000 -0.00000 0.00000 3.13189 D18 -3.13752 -0.00000 -0.00000 0.00000 -0.00000 -3.13752 D19 -0.00221 -0.00000 -0.00000 0.00000 0.00000 -0.00221 D20 -0.83899 -0.00000 -0.00001 -0.00000 -0.00001 -0.83900 D21 -2.99076 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D39 -0.04206 -0.00000 0.00000 -0.00000 0.00000 -0.04205 D40 -2.56144 -0.00000 0.00000 -0.00000 -0.00000 -2.56144 D41 2.45358 0.00000 0.00001 -0.00000 0.00000 2.45359 D42 -0.06580 0.00000 0.00000 -0.00000 0.00000 -0.06580 D43 0.07381 -0.00000 0.00000 0.00000 0.00000 0.07382 D44 2.66576 -0.00000 -0.00000 0.00000 -0.00000 2.66576 D45 -2.39257 -0.00000 0.00000 0.00000 0.00000 -2.39256 D46 0.19938 -0.00000 -0.00000 0.00000 -0.00000 0.19938 D47 -2.88043 -0.00000 -0.00001 0.00000 -0.00001 -2.88044 D48 0.27584 -0.00000 -0.00001 0.00000 -0.00001 0.27583 D49 -0.29176 0.00000 -0.00001 0.00000 -0.00000 -0.29176 D50 2.86452 -0.00000 -0.00001 0.00000 -0.00001 2.86451 D51 2.28490 0.00000 -0.00001 0.00000 -0.00001 2.28489 D52 -0.84201 0.00000 -0.00001 0.00000 -0.00001 -0.84202 D53 0.08206 0.00000 0.00001 -0.00000 0.00001 0.08207 D54 3.07670 0.00000 0.00001 -0.00000 0.00001 3.07671 D55 -2.46499 0.00000 0.00001 -0.00000 0.00001 -2.46498 D56 0.52964 -0.00000 0.00001 -0.00000 0.00000 0.52965 D57 1.25230 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-0.00002 0.00000 -0.00002 -0.12953 D76 2.99915 -0.00000 -0.00002 -0.00000 -0.00002 2.99913 D77 1.18853 -0.00000 -0.00002 0.00000 -0.00002 1.18851 D78 -1.96600 -0.00000 -0.00002 -0.00000 -0.00002 -1.96602 D79 -2.74432 -0.00000 -0.00002 0.00000 -0.00002 -2.74433 D80 0.38434 -0.00000 -0.00002 -0.00000 -0.00002 0.38432 D81 0.01034 0.00000 0.00000 0.00000 0.00000 0.01035 D82 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D83 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12632 D84 0.00735 0.00000 0.00000 -0.00000 0.00000 0.00735 D85 -3.01461 0.00000 0.00001 -0.00001 0.00001 -3.01460 D86 0.12784 -0.00000 0.00001 -0.00001 0.00000 0.12785 D87 0.13524 -0.00000 0.00001 -0.00001 0.00000 0.13525 D88 -3.00549 -0.00000 0.00001 -0.00001 0.00000 -3.00549 D89 -3.13349 -0.00000 -0.00000 -0.00000 -0.00000 -3.13349 D90 0.01733 -0.00000 -0.00000 -0.00000 -0.00000 0.01733 D91 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 0.00000 0.00000 -0.00000 0.00000 -3.12511 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 0.00000 -0.00000 3.12875 D100 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.381214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606791 5.318292 7.278261 2 9 0 -1.117584 7.949384 3.829986 3 9 0 3.886702 9.618560 3.858110 4 8 0 3.104082 5.630775 4.900759 5 1 0 3.259494 5.388347 3.966188 6 7 0 5.281268 7.428690 0.957500 7 7 0 4.376844 6.028867 2.470989 8 7 0 4.959891 7.077838 3.090279 9 7 0 2.045523 7.545527 8.477221 10 7 0 -0.362050 9.394102 15.463728 11 6 0 4.592482 6.285984 1.193341 12 6 0 5.490419 7.901353 2.173738 13 6 0 4.932931 7.176715 4.541285 14 6 0 3.528679 6.933775 5.059555 15 6 0 2.414497 8.012841 4.918580 16 6 0 1.056030 7.523338 4.579215 17 6 0 0.112346 8.380449 4.146395 18 6 0 0.347015 9.811579 4.260669 19 6 0 1.636155 10.187603 4.203199 20 6 0 2.660903 9.352329 4.356313 21 6 0 3.059334 7.586276 6.291723 22 6 0 2.276052 6.926768 7.357078 23 6 0 0.975893 5.536130 8.857407 24 6 0 1.308872 6.770032 9.345530 25 6 0 0.949583 7.317670 10.667250 26 6 0 0.334660 6.521056 11.642189 27 6 0 -0.006358 7.050517 12.876496 28 6 0 0.270976 8.394674 13.152914 29 6 0 0.890043 9.199500 12.190647 30 6 0 1.225413 8.659671 10.957970 31 6 0 -0.079676 8.948460 14.433027 32 1 0 4.240180 5.626615 0.413506 33 1 0 6.002626 8.815458 2.436793 34 1 0 0.824398 6.471853 4.695369 35 1 0 -0.477009 10.448607 4.576529 36 1 0 3.686037 8.378499 6.689135 37 1 0 0.399262 4.753554 9.328233 38 1 0 0.125978 5.475430 11.443495 39 1 0 -0.481391 6.430861 13.628568 40 1 0 1.103088 10.239280 12.412101 41 1 0 1.704641 9.273152 10.204419 42 1 0 5.314114 8.155701 4.821095 43 1 0 5.575866 6.399891 4.964215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122057 0.000000 3 F 5.948759 5.275398 0.000000 4 O 2.827020 4.934063 4.195479 0.000000 5 H 3.702185 5.073094 4.277823 0.977930 0.000000 6 N 7.609704 7.033321 3.892799 4.849942 4.159660 7 N 5.593566 5.976955 3.879463 2.771675 1.973412 8 N 5.646104 6.184050 2.862965 2.969151 2.552047 9 N 2.567210 5.636058 5.387354 4.192601 5.145539 10 N 9.353632 11.747426 12.360932 11.736823 12.702563 11 C 6.846681 6.505663 4.324949 4.048405 3.204885 12 C 6.914545 6.812575 2.890989 4.276304 3.808556 13 C 4.691267 6.140985 2.742978 2.421537 2.515827 14 C 3.350538 4.912338 2.963059 1.379605 1.912135 15 C 3.671659 3.696574 2.422874 2.479937 2.917026 16 C 3.528515 2.338260 3.594808 2.807081 3.128776 17 C 4.628040 1.341141 3.982686 4.132827 4.346227 18 C 5.557205 2.407968 3.567730 5.048788 5.304172 19 C 5.759085 3.568192 2.346883 4.837984 5.071909 20 C 5.091404 4.064756 1.349692 3.787189 4.027861 21 C 2.868256 4.861959 3.276764 2.400160 3.206098 22 C 1.743937 5.000290 4.699225 2.898057 3.851238 23 C 1.714405 5.956627 7.080396 4.493685 5.400065 24 C 2.543601 6.140016 6.698589 4.927137 5.886536 25 C 3.989321 7.170804 7.764351 6.382782 7.345898 26 C 4.702002 8.073392 9.099638 7.342287 8.292085 27 C 6.078082 9.158720 10.152933 8.677724 9.634428 28 C 6.764619 9.436280 10.048122 9.152251 10.117568 29 C 6.301510 8.688729 8.864916 8.413099 9.369147 30 C 4.985029 7.536731 7.642640 7.028045 7.982736 31 C 8.198351 10.700463 11.314153 10.583359 11.548991 32 H 7.358986 6.765592 5.284494 4.628842 3.693246 33 H 7.415750 7.306741 2.672499 4.961340 4.648538 34 H 2.934991 2.589070 4.469952 2.438557 2.763220 35 H 6.161308 2.685848 4.499675 6.011726 6.319826 36 H 3.746359 5.606572 3.097211 3.329707 4.066619 37 H 2.445289 6.537957 8.108808 5.261948 6.110272 38 H 4.423422 8.101384 9.425849 7.190315 8.107813 39 H 6.776777 9.935938 11.167072 9.469445 10.413580 40 H 7.129245 9.155747 9.016903 9.036733 9.975725 41 H 4.920659 7.095824 6.719845 6.584387 7.511644 42 H 5.275681 6.510884 2.259381 3.356463 3.551138 43 H 4.719982 6.963454 3.799549 2.589456 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618922 6.142591 0.000000 10 N 15.688867 14.233523 13.667128 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192205 14.598066 13 C 3.609480 2.431647 1.454621 4.895379 12.339101 14 C 4.488136 2.870350 2.438682 3.775504 11.377074 15 C 4.924405 3.711827 3.270466 3.608109 10.991690 16 C 5.565825 4.207833 4.201848 4.021696 11.134781 17 C 6.147573 5.150035 5.129412 4.815633 11.372536 18 C 6.398120 5.809594 5.488332 5.079295 11.233237 19 C 5.606515 5.273235 4.685771 5.041370 11.463943 20 C 4.703045 4.188592 3.472967 4.541487 11.511501 21 C 5.780636 4.331207 3.757642 2.409538 9.954888 22 C 7.087866 5.393831 5.042955 1.300279 8.874971 23 C 9.193833 7.252281 7.176968 2.307884 7.766436 24 C 9.304452 7.564462 7.249335 1.377683 6.863678 25 C 10.632736 8.976961 8.576164 2.459519 5.388706 26 C 11.809120 10.034560 9.738477 3.740805 4.831560 27 C 13.044711 11.337142 10.974262 4.879434 3.508943 28 C 13.219844 11.685834 11.179294 5.072690 2.596043 29 C 12.190251 10.801964 10.192243 4.226144 3.509796 30 C 10.861615 9.427698 8.851503 2.840425 4.833351 31 C 14.582156 13.094844 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182821 33 H 2.152160 3.226364 2.129239 7.331995 14.510168 34 H 5.894989 4.214733 4.477258 4.116591 11.220729 35 H 7.441439 6.894003 6.567412 5.477814 10.938753 36 H 6.024827 4.877575 4.033137 2.565615 9.716581 37 H 10.052836 8.029282 8.069307 3.351046 7.730368 38 H 11.846870 9.943943 9.783182 4.094965 5.635286 39 H 13.955639 12.176026 11.877781 5.845011 3.487529 40 H 12.512573 11.281434 10.571945 4.860840 3.489038 41 H 10.084632 8.801817 8.125703 2.466597 5.652095 42 H 3.931538 3.305283 2.069538 4.941989 12.125103 43 H 4.147166 2.791324 2.085828 5.110480 12.428352 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621128 1.516426 0.000000 15 C 4.647910 4.124062 2.680293 1.557453 0.000000 16 C 5.049919 5.058954 3.892550 2.586948 1.483311 17 C 5.760116 5.748441 4.984271 3.820740 2.455871 18 C 6.313661 5.870166 5.296403 4.363824 2.818295 19 C 5.746455 4.919451 4.477553 3.860361 2.418093 20 C 4.810184 3.856829 3.151131 2.664017 1.473462 21 C 5.480401 4.792415 2.596563 1.471149 1.575847 22 C 6.615747 6.176486 3.879455 2.616818 2.673012 23 C 8.507638 8.405156 6.081001 4.784748 4.870117 24 C 8.801965 8.378534 6.031582 4.829487 4.729151 25 C 10.202453 9.648815 7.308515 6.184284 5.972976 26 C 11.285510 10.869160 8.485095 7.328245 7.194308 27 C 12.578949 12.061820 9.689595 8.579900 8.373472 28 C 12.890050 12.166687 9.868000 8.845865 8.517320 29 C 11.964003 11.098969 8.885344 7.934002 7.524299 30 C 10.598091 9.794287 7.557692 6.563159 6.189228 31 C 14.290107 13.506020 11.229955 10.244080 9.880334 32 H 1.080290 3.136232 4.463325 4.878593 5.415061 33 H 3.151653 1.080343 2.873780 4.066942 4.436004 34 H 5.147544 5.493073 4.171405 2.767515 2.225507 35 H 7.380591 6.918967 6.322497 5.350971 3.796151 36 H 5.950128 4.885926 2.759038 2.183465 2.210291 37 H 9.279435 9.328200 7.024297 5.724355 5.842017 38 H 11.210366 10.981380 8.581472 7.379691 7.365479 39 H 13.431308 13.001461 10.604240 9.474258 9.314114 40 H 12.396168 11.381504 9.273443 8.418419 7.926517 41 H 9.922818 8.983639 6.847481 5.938806 5.480179 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898656 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053866 3.626882 2.650189 22 C 3.092067 4.135614 4.650922 4.581427 3.877634 23 C 4.717875 5.570413 6.309117 6.613154 6.136977 24 C 4.832097 5.572802 6.002666 6.183080 5.778281 25 C 6.092439 6.659731 6.901229 7.105762 6.848093 26 C 7.170115 7.726169 8.081741 8.395000 8.155458 27 C 8.378372 8.831618 9.054326 9.368311 9.219877 28 C 8.653546 9.007928 9.004745 9.229069 9.165645 29 C 7.795573 8.123155 7.972081 8.082843 8.033435 30 C 6.481394 6.907564 6.852177 6.937595 6.791339 31 C 10.020900 10.304092 10.217824 10.446480 10.450553 32 H 5.575796 6.209435 6.889944 6.476522 5.649849 33 H 5.543315 6.148769 6.025339 4.906021 3.891002 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385977 4.370381 3.695233 2.727875 37 H 5.536806 6.331519 7.160067 7.571312 7.140290 38 H 7.223383 7.854107 8.393095 8.769669 8.466660 39 H 9.243807 9.698712 9.993650 10.365071 10.216834 40 H 8.290516 8.529872 8.197586 8.226354 8.252828 41 H 5.926674 6.327083 6.120557 6.070877 5.926301 42 H 4.311574 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539707 1.475107 0.000000 26 C 6.098035 4.721841 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207645 4.267653 2.792664 29 C 6.488884 5.518126 4.953598 3.764627 2.421892 30 C 5.127310 4.131976 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307781 7.332216 9.053354 9.470007 10.900779 33 H 5.003432 6.454743 8.788988 8.599171 9.773282 34 H 2.963987 3.065769 4.268616 4.684829 6.032781 35 H 4.862155 5.264423 6.676023 6.282091 6.995343 36 H 1.085500 2.131133 4.486128 3.910821 4.943576 37 H 4.931601 3.482909 1.080095 2.212209 2.944573 38 H 6.292933 4.840248 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068353 4.654512 3.406394 40 H 6.951572 6.156447 5.896749 4.634855 3.406445 41 H 4.471010 3.733548 4.038669 2.675805 2.146680 42 H 2.751550 4.143828 6.478744 6.199400 7.343634 43 H 3.082648 4.110008 6.087920 6.127003 7.400637 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922099 13.243365 13.627519 12.754998 11.378664 33 H 11.051218 12.174165 12.159939 11.019240 9.770184 34 H 6.964235 8.243533 8.691006 7.976437 6.645866 35 H 8.124532 8.980980 8.850566 7.836063 6.842612 36 H 6.262154 7.326715 7.310496 6.225613 4.935249 37 H 2.912495 4.246261 5.282272 5.310434 4.312345 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601997 9.716910 9.742154 8.658650 7.391394 43 H 8.490009 9.705088 9.958705 9.056272 7.743265 31 32 33 34 35 31 C 0.000000 32 H 15.041370 0.000000 33 H 13.450715 4.167569 0.000000 34 H 10.088256 5.542233 6.116183 0.000000 35 H 9.977920 7.926805 7.016502 4.185971 0.000000 36 H 8.629793 6.874843 4.862091 3.974843 5.106799 37 H 6.624616 9.746140 9.766714 4.959508 7.468613 38 H 4.587105 11.773282 11.261059 6.856956 8.500077 39 H 2.673357 14.056241 13.152361 9.028222 9.903621 40 H 2.673816 13.231943 11.204441 8.591805 7.996044 41 H 4.601124 10.751194 8.889216 6.242734 6.149344 42 H 11.050371 5.193887 2.567922 4.796739 6.233325 43 H 11.319840 4.805307 3.522066 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611034 2.251693 0.000000 39 H 8.325652 4.699126 2.460953 0.000000 40 H 6.548776 6.332361 4.958549 4.300514 0.000000 41 H 4.133225 4.785235 4.295367 4.958039 2.483773 42 H 2.487941 7.486299 8.829314 10.683376 8.927341 43 H 3.234454 6.967949 8.516864 10.571770 9.498297 41 42 43 41 H 0.000000 42 H 6.577018 0.000000 43 H 7.120516 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5483506466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000014 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000037 0.000018 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2480 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3204 1150. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000217 -0.000000832 2 9 -0.000000340 0.000000657 0.000000432 3 9 -0.000000610 0.000001418 0.000000575 4 8 0.000000239 0.000000922 -0.000000850 5 1 0.000000069 0.000001301 -0.000000893 6 7 -0.000000453 0.000002759 -0.000000271 7 7 -0.000000206 0.000001937 -0.000000808 8 7 -0.000000254 0.000001908 -0.000000372 9 7 0.000000156 -0.000000605 -0.000000114 10 7 0.000000433 -0.000003607 0.000000922 11 6 -0.000000300 0.000002642 -0.000000646 12 6 -0.000000348 0.000002264 -0.000000326 13 6 -0.000000168 0.000001390 -0.000000366 14 6 -0.000000205 0.000000803 -0.000000326 15 6 -0.000000196 0.000000923 0.000000180 16 6 -0.000000193 0.000000761 0.000000057 17 6 -0.000000291 0.000000456 0.000000494 18 6 -0.000000651 0.000000860 0.000000988 19 6 -0.000000638 0.000001001 0.000001003 20 6 -0.000000428 0.000000872 0.000000677 21 6 -0.000000021 0.000000408 -0.000000202 22 6 0.000000131 -0.000000133 -0.000000184 23 6 0.000000573 -0.000000982 -0.000000717 24 6 0.000000282 -0.000001031 -0.000000198 25 6 0.000000380 -0.000001603 -0.000000006 26 6 0.000000563 -0.000002095 -0.000000236 27 6 0.000000615 -0.000002518 0.000000032 28 6 0.000000389 -0.000002612 0.000000512 29 6 0.000000132 -0.000002218 0.000000753 30 6 0.000000187 -0.000001646 0.000000511 31 6 0.000000418 -0.000003262 0.000000565 32 1 -0.000000247 0.000002778 -0.000000887 33 1 -0.000000539 0.000002278 0.000000166 34 1 -0.000000001 0.000000659 -0.000000311 35 1 -0.000000660 0.000000441 0.000001316 36 1 -0.000000130 0.000000278 0.000000198 37 1 0.000000662 -0.000001193 -0.000000901 38 1 0.000000728 -0.000002032 -0.000000619 39 1 0.000000775 -0.000002954 -0.000000220 40 1 0.000000019 -0.000002252 0.000001070 41 1 -0.000000008 -0.000001317 0.000000650 42 1 -0.000000287 0.000001288 -0.000000057 43 1 0.000000051 0.000001270 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003607 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000047 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 32 DE= 4.55D-12 DEPred=-4.38D-11 R=-1.04D-01 Trust test=-1.04D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00215 0.00449 0.00943 0.01057 Eigenvalues --- 0.01275 0.01542 0.01579 0.01669 0.01807 Eigenvalues --- 0.01854 0.01868 0.01938 0.02019 0.02073 Eigenvalues --- 0.02095 0.02145 0.02150 0.02179 0.02184 Eigenvalues --- 0.02206 0.02210 0.02247 0.02317 0.02387 Eigenvalues --- 0.02491 0.02521 0.02572 0.02583 0.02827 Eigenvalues --- 0.02940 0.03228 0.03848 0.05056 0.05491 Eigenvalues --- 0.05887 0.06077 0.06560 0.07072 0.07312 Eigenvalues --- 0.08254 0.08499 0.09144 0.10302 0.12579 Eigenvalues --- 0.13040 0.14160 0.15726 0.15842 0.15964 Eigenvalues --- 0.15997 0.16000 0.16007 0.16014 0.16098 Eigenvalues --- 0.16389 0.16693 0.17883 0.20266 0.20987 Eigenvalues --- 0.21996 0.22388 0.22697 0.22885 0.23619 Eigenvalues --- 0.23860 0.24159 0.24493 0.24611 0.24981 Eigenvalues --- 0.25050 0.25447 0.26102 0.26651 0.28261 Eigenvalues --- 0.29723 0.29949 0.30783 0.31415 0.32848 Eigenvalues --- 0.33260 0.33945 0.34281 0.34547 0.34978 Eigenvalues --- 0.34994 0.35137 0.35284 0.35329 0.35389 Eigenvalues --- 0.35439 0.35478 0.35588 0.35688 0.35945 Eigenvalues --- 0.35973 0.36064 0.37606 0.39889 0.41982 Eigenvalues --- 0.42496 0.43896 0.44486 0.45771 0.46219 Eigenvalues --- 0.46496 0.47659 0.48233 0.48802 0.49460 Eigenvalues --- 0.50786 0.51202 0.51676 0.52259 0.53367 Eigenvalues --- 0.54767 0.55447 0.56857 0.58663 0.61429 Eigenvalues --- 0.64465 0.67875 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.28331430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65653 0.34347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 -0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 0.00000 0.00000 2.78007 R23 2.80305 -0.00000 -0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 -0.00000 0.00000 0.00000 -3.12511 D93 3.13501 -0.00000 -0.00000 0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D99 3.12875 0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.080877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606789 5.318293 7.278260 2 9 0 -1.117590 7.949394 3.829997 3 9 0 3.886698 9.618556 3.858093 4 8 0 3.104078 5.630775 4.900757 5 1 0 3.259486 5.388350 3.966184 6 7 0 5.281286 7.428680 0.957501 7 7 0 4.376837 6.028870 2.470988 8 7 0 4.959893 7.077835 3.090279 9 7 0 2.045521 7.545528 8.477219 10 7 0 -0.362049 9.394099 15.463729 11 6 0 4.592486 6.285982 1.193340 12 6 0 5.490436 7.901342 2.173740 13 6 0 4.932929 7.176714 4.541284 14 6 0 3.528676 6.933775 5.059552 15 6 0 2.414496 8.012843 4.918578 16 6 0 1.056027 7.523342 4.579216 17 6 0 0.112342 8.380456 4.146403 18 6 0 0.347015 9.811586 4.260679 19 6 0 1.636155 10.187605 4.203203 20 6 0 2.660903 9.352330 4.356309 21 6 0 3.059332 7.586277 6.291721 22 6 0 2.276050 6.926769 7.357076 23 6 0 0.975893 5.536130 8.857406 24 6 0 1.308870 6.770032 9.345529 25 6 0 0.949582 7.317670 10.667249 26 6 0 0.334672 6.521051 11.642193 27 6 0 -0.006344 7.050512 12.876501 28 6 0 0.270975 8.394673 13.152914 29 6 0 0.890027 9.199503 12.190640 30 6 0 1.225398 8.659675 10.957964 31 6 0 -0.079676 8.948458 14.433027 32 1 0 4.240181 5.626615 0.413504 33 1 0 6.002652 8.815441 2.436796 34 1 0 0.824394 6.471857 4.695369 35 1 0 -0.477005 10.448615 4.576546 36 1 0 3.686037 8.378498 6.689134 37 1 0 0.399262 4.753554 9.328233 38 1 0 0.126003 5.475423 11.443503 39 1 0 -0.481366 6.430852 13.628576 40 1 0 1.103062 10.239286 12.412091 41 1 0 1.704615 9.273159 10.204408 42 1 0 5.314111 8.155702 4.821094 43 1 0 5.575864 6.399892 4.964218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122055 0.000000 3 F 5.948763 5.275394 0.000000 4 O 2.827020 4.934066 4.195478 0.000000 5 H 3.702183 5.073095 4.277817 0.977930 0.000000 6 N 7.609708 7.033349 3.892797 4.849945 4.159663 7 N 5.593563 5.976960 3.879451 2.771673 1.973411 8 N 5.646103 6.184060 2.862961 2.969152 2.552049 9 N 2.567210 5.636049 5.387364 4.192601 5.145538 10 N 9.353632 11.747413 12.360946 11.736823 12.702562 11 C 6.846682 6.505680 4.324939 4.048406 3.204886 12 C 6.914549 6.812599 2.890994 4.276307 3.808560 13 C 4.691265 6.140989 2.742980 2.421537 2.515829 14 C 3.350537 4.912339 2.963061 1.379605 1.912134 15 C 3.671660 3.696575 2.422875 2.479937 2.917024 16 C 3.528515 2.338260 3.594806 2.807082 3.128775 17 C 4.628039 1.341141 3.982684 4.132829 4.346227 18 C 5.557204 2.407968 3.567729 5.048790 5.304172 19 C 5.759083 3.568190 2.346883 4.837983 5.071906 20 C 5.091405 4.064756 1.349692 3.787189 4.027858 21 C 2.868256 4.861956 3.276772 2.400160 3.206098 22 C 1.743937 5.000284 4.699232 2.898057 3.851237 23 C 1.714405 5.956622 7.080403 4.493684 5.400063 24 C 2.543601 6.140007 6.698599 4.927137 5.886535 25 C 3.989321 7.170794 7.764362 6.382782 7.345898 26 C 4.702002 8.073390 9.099649 7.342286 8.292084 27 C 6.078082 9.158716 10.152945 8.677723 9.634426 28 C 6.764619 9.436268 10.048135 9.152251 10.117568 29 C 6.301510 8.688708 8.864930 8.413100 9.369147 30 C 4.985029 7.536710 7.642652 7.028046 7.982736 31 C 8.198351 10.700450 11.314167 10.583359 11.548990 32 H 7.358986 6.765607 5.284481 4.628842 3.693246 33 H 7.415755 7.306771 2.672516 4.961344 4.648542 34 H 2.934992 2.589070 4.469949 2.438558 2.763218 35 H 6.161303 2.685849 4.499675 6.011726 6.319826 36 H 3.746358 5.606570 3.097224 3.329707 4.066619 37 H 2.445289 6.537953 8.108814 5.261947 6.110271 38 H 4.423423 8.101390 9.425859 7.190312 8.107811 39 H 6.776777 9.935940 11.167084 9.469444 10.413578 40 H 7.129245 9.155721 9.016918 9.036735 9.975725 41 H 4.920659 7.095795 6.719858 6.584389 7.511645 42 H 5.275679 6.510884 2.259385 3.356463 3.551139 43 H 4.719979 6.963457 3.799551 2.589458 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187184 6.618920 6.142591 0.000000 10 N 15.688874 14.233521 13.667129 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422445 12 C 1.321511 2.198775 1.341523 7.192211 14.598072 13 C 3.609480 2.431648 1.454621 4.895378 12.339099 14 C 4.488140 2.870348 2.438683 3.775504 11.377074 15 C 4.924416 3.711823 3.270469 3.608108 10.991691 16 C 5.565842 4.207832 4.201854 4.021693 11.134778 17 C 6.147597 5.150037 5.129421 4.815626 11.372528 18 C 6.398145 5.809596 5.488340 5.079287 11.233228 19 C 5.606534 5.273232 4.685776 5.041365 11.463940 20 C 4.703056 4.188586 3.472969 4.541489 11.511505 21 C 5.780642 4.331205 3.757642 2.409539 9.954888 22 C 7.087871 5.393829 5.042955 1.300279 8.874971 23 C 9.193838 7.252279 7.176968 2.307884 7.766436 24 C 9.304457 7.564460 7.249336 1.377683 6.863678 25 C 10.632742 8.976958 8.576165 2.459519 5.388706 26 C 11.809124 10.034557 9.738476 3.740804 4.831559 27 C 13.044716 11.337139 10.974261 4.879434 3.508943 28 C 13.219851 11.685832 11.179295 5.072690 2.596043 29 C 12.190258 10.801963 10.192245 4.226145 3.509796 30 C 10.861623 9.427697 8.851505 2.840426 4.833351 31 C 14.582162 13.094842 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574512 16.182821 33 H 2.152160 3.226364 2.129239 7.332003 14.510177 34 H 5.895003 4.214731 4.477262 4.116589 11.220727 35 H 7.441466 6.894005 6.567420 5.477800 10.938737 36 H 6.024832 4.877573 4.033137 2.565615 9.716581 37 H 10.052841 8.029280 8.069307 3.351046 7.730367 38 H 11.846873 9.943939 9.783178 4.094964 5.635285 39 H 13.955643 12.176022 11.877778 5.845010 3.487529 40 H 12.512582 11.281433 10.571949 4.860841 3.489038 41 H 10.084641 8.801816 8.125707 2.466599 5.652095 42 H 3.931538 3.305283 2.069538 4.941987 12.125102 43 H 4.147163 2.791330 2.085828 5.110477 12.428347 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621133 1.516426 0.000000 15 C 4.647912 4.124073 2.680292 1.557452 0.000000 16 C 5.049926 5.058970 3.892551 2.586949 1.483312 17 C 5.760129 5.748464 4.984273 3.820741 2.455872 18 C 6.313674 5.870190 5.296404 4.363824 2.818296 19 C 5.746462 4.919471 4.477552 3.860359 2.418092 20 C 4.810185 3.856842 3.151130 2.664017 1.473462 21 C 5.480402 4.792421 2.596562 1.471149 1.575846 22 C 6.615748 6.176492 3.879454 2.616818 2.673012 23 C 8.507639 8.405160 6.080999 4.784747 4.870117 24 C 8.801967 8.378539 6.031580 4.829487 4.729152 25 C 10.202455 9.648820 7.308513 6.184284 5.972977 26 C 11.285511 10.869163 8.485090 7.328244 7.194310 27 C 12.578950 12.061824 9.689591 8.579900 8.373474 28 C 12.890052 12.166693 9.867998 8.845865 8.517321 29 C 11.964005 11.098977 8.885346 7.934003 7.524297 30 C 10.598093 9.794295 7.557694 6.563161 6.189227 31 C 14.290108 13.506026 11.229954 10.244080 9.880334 32 H 1.080290 3.136232 4.463326 4.878593 5.415062 33 H 3.151653 1.080343 2.873779 4.066949 4.436020 34 H 5.147550 5.493086 4.171406 2.767515 2.225507 35 H 7.380606 6.918991 6.322497 5.350969 3.796150 36 H 5.950128 4.885931 2.759036 2.183466 2.210291 37 H 9.279436 9.328204 7.024294 5.724354 5.842018 38 H 11.210366 10.981381 8.581465 7.379688 7.365483 39 H 13.431309 13.001463 10.604234 9.474257 9.314117 40 H 12.396171 11.381514 9.273447 8.418422 7.926515 41 H 9.922821 8.983650 6.847486 5.938809 5.480176 42 H 4.144538 2.665384 1.087203 2.176636 2.904768 43 H 3.898657 3.169925 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730664 4.053862 3.626878 2.650190 22 C 3.092064 4.135608 4.650916 4.581422 3.877636 23 C 4.717875 5.570409 6.309114 6.613151 6.136979 24 C 4.832095 5.572796 6.002659 6.183077 5.778284 25 C 6.092436 6.659724 6.901221 7.105758 6.848096 26 C 7.170117 7.726169 8.081740 8.395001 8.155463 27 C 8.378373 8.831616 9.054324 9.368311 9.219883 28 C 8.653543 9.007919 9.004736 9.229065 9.165648 29 C 7.795566 8.123140 7.972064 8.082835 8.033436 30 C 6.481386 6.907549 6.852160 6.937586 6.791339 31 C 10.020897 10.304084 10.217814 10.446476 10.450556 32 H 5.575801 6.209446 6.889955 6.476526 5.649848 33 H 5.543336 6.148798 6.025370 4.906049 3.891024 34 H 1.082944 2.109770 3.401564 3.835096 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385975 4.370378 3.695231 2.727878 37 H 5.536807 6.331516 7.160064 7.571311 7.140293 38 H 7.223389 7.854112 8.393100 8.769673 8.466666 39 H 9.243811 9.698714 9.993652 10.365074 10.216840 40 H 8.290506 8.529852 8.197564 8.226342 8.252828 41 H 5.926661 6.327060 6.120531 6.070862 5.926298 42 H 4.311572 5.250154 5.265744 4.247090 2.947449 43 H 4.673253 5.868690 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098035 4.721841 3.022627 2.507133 1.401153 27 C 7.283182 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207645 4.267653 2.792664 29 C 6.488886 5.518127 4.953598 3.764627 2.421892 30 C 5.127312 4.131976 3.772417 2.485491 1.400559 31 C 8.831182 7.726950 6.621613 5.705807 4.230830 32 H 6.307781 7.332216 9.053355 9.470008 10.900779 33 H 5.003441 6.454750 8.788994 8.599179 9.773290 34 H 2.963987 3.065768 4.268617 4.684828 6.032779 35 H 4.862148 5.264414 6.676016 6.282079 6.995329 36 H 1.085500 2.131133 4.486127 3.910821 4.943576 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292931 4.840247 2.722847 2.734353 2.162112 39 H 8.228062 6.868842 5.068353 4.654512 3.406394 40 H 6.951574 6.156447 5.896748 4.634855 3.406445 41 H 4.471013 3.733549 4.038668 2.675805 2.146680 42 H 2.751548 4.143826 6.478742 6.199399 7.343633 43 H 3.082646 4.110005 6.087916 6.126999 7.400633 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922099 13.243366 13.627519 12.754999 11.378664 33 H 11.051224 12.174171 12.159948 11.019252 9.770196 34 H 6.964238 8.243536 8.691004 7.976431 6.645860 35 H 8.124527 8.980973 8.850550 7.836038 6.842586 36 H 6.262152 7.326714 7.310496 6.225616 4.935252 37 H 2.912495 4.246261 5.282271 5.310432 4.312343 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601993 9.716906 9.742153 8.658652 7.391396 43 H 8.490001 9.705080 9.958701 9.056272 7.743266 31 32 33 34 35 31 C 0.000000 32 H 15.041370 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088255 5.542238 6.116200 0.000000 35 H 9.977904 7.926818 7.016534 4.185972 0.000000 36 H 8.629793 6.874843 4.862099 3.974843 5.106793 37 H 6.624615 9.746141 9.766719 4.959509 7.468607 38 H 4.587105 11.773282 11.261061 6.856963 8.500080 39 H 2.673356 14.056242 13.152365 9.028227 9.903620 40 H 2.673816 13.231943 11.204455 8.591797 7.996011 41 H 4.601124 10.751194 8.889231 6.242723 6.149309 42 H 11.050369 5.193886 2.567922 4.796738 6.233320 43 H 11.319835 4.805310 3.522057 4.759614 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611030 2.251695 0.000000 39 H 8.325649 4.699127 2.460953 0.000000 40 H 6.548780 6.332359 4.958549 4.300514 0.000000 41 H 4.133231 4.785234 4.295367 4.958039 2.483773 42 H 2.487938 7.486297 8.829307 10.683370 8.927345 43 H 3.234449 6.967945 8.516851 10.571759 9.498300 41 42 43 41 H 0.000000 42 H 6.577024 0.000000 43 H 7.120521 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267951 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5481731157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000010 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2627 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2064 704. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000000298 -0.000000810 2 9 -0.000000304 0.000000596 0.000000393 3 9 -0.000000527 0.000001420 0.000000685 4 8 0.000000125 0.000000908 -0.000000825 5 1 0.000000131 0.000001268 -0.000000899 6 7 -0.000000571 0.000002856 -0.000000435 7 7 0.000000066 0.000001986 -0.000000715 8 7 -0.000000265 0.000001871 -0.000000515 9 7 0.000000026 -0.000000591 0.000000049 10 7 0.000000447 -0.000003625 0.000000846 11 6 -0.000000314 0.000002522 -0.000000628 12 6 -0.000000472 0.000002252 -0.000000012 13 6 -0.000000158 0.000001348 -0.000000441 14 6 0.000000037 0.000000873 -0.000000428 15 6 -0.000000199 0.000000887 0.000000114 16 6 -0.000000240 0.000000632 0.000000106 17 6 -0.000000414 0.000000926 0.000000473 18 6 -0.000000480 0.000000548 0.000000978 19 6 -0.000000606 0.000000917 0.000001032 20 6 -0.000000671 0.000001123 0.000000567 21 6 -0.000000037 0.000000325 -0.000000033 22 6 0.000000133 -0.000000174 -0.000000194 23 6 0.000000528 -0.000000847 -0.000000668 24 6 0.000000388 -0.000001054 -0.000000262 25 6 0.000000357 -0.000001574 -0.000000003 26 6 0.000000600 -0.000002050 -0.000000326 27 6 0.000000514 -0.000002685 -0.000000066 28 6 0.000000433 -0.000002712 0.000000352 29 6 0.000000290 -0.000002124 0.000000666 30 6 0.000000179 -0.000001790 0.000000414 31 6 0.000000332 -0.000003082 0.000000994 32 1 -0.000000244 0.000002780 -0.000000948 33 1 -0.000000604 0.000002323 0.000000121 34 1 -0.000000013 0.000000559 -0.000000284 35 1 -0.000000661 0.000000469 0.000001267 36 1 -0.000000124 0.000000351 0.000000157 37 1 0.000000663 -0.000001188 -0.000000941 38 1 0.000000682 -0.000002016 -0.000000627 39 1 0.000000708 -0.000002944 -0.000000202 40 1 0.000000074 -0.000002225 0.000001115 41 1 0.000000047 -0.000001318 0.000000698 42 1 -0.000000264 0.000001297 -0.000000053 43 1 0.000000026 0.000001259 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000075 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 33 DE= -1.27D-11 DEPred=-1.08D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00266 0.00365 0.00948 0.01118 Eigenvalues --- 0.01306 0.01546 0.01583 0.01669 0.01808 Eigenvalues --- 0.01830 0.01873 0.01932 0.02034 0.02078 Eigenvalues --- 0.02095 0.02145 0.02149 0.02180 0.02189 Eigenvalues --- 0.02207 0.02217 0.02256 0.02348 0.02396 Eigenvalues --- 0.02491 0.02519 0.02572 0.02584 0.02796 Eigenvalues --- 0.02930 0.03244 0.03781 0.05086 0.05532 Eigenvalues --- 0.05898 0.06131 0.06679 0.07230 0.07627 Eigenvalues --- 0.08319 0.08490 0.09179 0.10407 0.12535 Eigenvalues --- 0.13072 0.14379 0.15753 0.15858 0.15961 Eigenvalues --- 0.15999 0.16001 0.16007 0.16035 0.16101 Eigenvalues --- 0.16414 0.16787 0.17860 0.20298 0.21040 Eigenvalues --- 0.21992 0.22393 0.22779 0.22902 0.23666 Eigenvalues --- 0.23825 0.24170 0.24478 0.24656 0.24979 Eigenvalues --- 0.25043 0.25555 0.26087 0.26549 0.28283 Eigenvalues --- 0.29424 0.29860 0.30988 0.31411 0.32909 Eigenvalues --- 0.33083 0.33574 0.34335 0.34559 0.34963 Eigenvalues --- 0.34993 0.35117 0.35286 0.35314 0.35392 Eigenvalues --- 0.35433 0.35454 0.35569 0.35666 0.35912 Eigenvalues --- 0.35982 0.36060 0.37563 0.39969 0.41962 Eigenvalues --- 0.42496 0.43574 0.44683 0.45783 0.46466 Eigenvalues --- 0.46592 0.47660 0.48116 0.48938 0.49690 Eigenvalues --- 0.50907 0.51430 0.51838 0.52314 0.53386 Eigenvalues --- 0.54876 0.55466 0.56852 0.58656 0.61483 Eigenvalues --- 0.64492 0.67532 1.29738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.19778329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01418604D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 -0.00000 2.05451 R20 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00001 0.00001 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74905 R29 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14189 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96165 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 0.00000 0.00001 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D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 0.00001 0.00001 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14094 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.486962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606849 5.318267 7.278281 2 9 0 -1.117578 7.949370 3.830037 3 9 0 3.886708 9.618565 3.858136 4 8 0 3.104103 5.630768 4.900759 5 1 0 3.259508 5.388343 3.966185 6 7 0 5.281204 7.428720 0.957476 7 7 0 4.376831 6.028873 2.470973 8 7 0 4.959881 7.077845 3.090259 9 7 0 2.045553 7.545514 8.477227 10 7 0 -0.362131 9.394142 15.463682 11 6 0 4.592438 6.286003 1.193321 12 6 0 5.490376 7.901376 2.173714 13 6 0 4.932945 7.176710 4.541266 14 6 0 3.528700 6.933769 5.059555 15 6 0 2.414513 8.012831 4.918595 16 6 0 1.056046 7.523326 4.579241 17 6 0 0.112355 8.380437 4.146435 18 6 0 0.347021 9.811566 4.260716 19 6 0 1.636159 10.187597 4.203236 20 6 0 2.660911 9.352325 4.356338 21 6 0 3.059367 7.586262 6.291731 22 6 0 2.276094 6.926750 7.357090 23 6 0 0.975939 5.536110 8.857420 24 6 0 1.308902 6.770019 9.345537 25 6 0 0.949594 7.317667 10.667248 26 6 0 0.334617 6.521071 11.642168 27 6 0 -0.006421 7.050542 12.876465 28 6 0 0.270945 8.394691 13.152892 29 6 0 0.890065 9.199498 12.190643 30 6 0 1.225456 8.659659 10.957977 31 6 0 -0.079733 8.948489 14.432993 32 1 0 4.240127 5.626637 0.413488 33 1 0 6.002575 8.815486 2.436764 34 1 0 0.824417 6.471840 4.695395 35 1 0 -0.477001 10.448590 4.576587 36 1 0 3.686069 8.378489 6.689137 37 1 0 0.399314 4.753531 9.328248 38 1 0 0.125904 5.475453 11.443466 39 1 0 -0.481499 6.430901 13.628521 40 1 0 1.103135 10.239271 12.412103 41 1 0 1.704724 9.273126 10.204439 42 1 0 5.314138 8.155692 4.821078 43 1 0 5.575884 6.399879 4.964179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948757 5.275403 0.000000 4 O 2.827019 4.934060 4.195481 0.000000 5 H 3.702184 5.073094 4.277831 0.977931 0.000000 6 N 7.609695 7.033284 3.892797 4.849936 4.159654 7 N 5.593565 5.976947 3.879476 2.771676 1.973411 8 N 5.646101 6.184039 2.862970 2.969150 2.552045 9 N 2.567209 5.636034 5.387336 4.192601 5.145539 10 N 9.353632 11.747330 12.360894 11.736827 12.702564 11 C 6.846677 6.505639 4.324958 4.048403 3.204882 12 C 6.914538 6.812545 2.890981 4.276299 3.808551 13 C 4.691266 6.140984 2.742980 2.421536 2.515823 14 C 3.350538 4.912338 2.963057 1.379605 1.912136 15 C 3.671663 3.696573 2.422873 2.479934 2.917026 16 C 3.528524 2.338260 3.594811 2.807078 3.128776 17 C 4.628051 1.341142 3.982690 4.132825 4.346228 18 C 5.557211 2.407967 3.567731 5.048785 5.304172 19 C 5.759091 3.568193 2.346883 4.837984 5.071913 20 C 5.091406 4.064757 1.349692 3.787189 4.027865 21 C 2.868255 4.861960 3.276756 2.400158 3.206099 22 C 1.743937 5.000286 4.699215 2.898056 3.851238 23 C 1.714405 5.956612 7.080385 4.493686 5.400065 24 C 2.543601 6.139985 6.698572 4.927138 5.886537 25 C 3.989321 7.170754 7.764327 6.382784 7.345899 26 C 4.702002 8.073308 9.099614 7.342294 8.292091 27 C 6.078082 9.158626 10.152903 8.677730 9.634432 28 C 6.764620 9.436203 10.048089 9.152254 10.117570 29 C 6.301510 8.688681 8.864883 8.413097 9.369144 30 C 4.985029 7.536700 7.642610 7.028042 7.982733 31 C 8.198352 10.700375 11.314117 10.583363 11.548993 32 H 7.358983 6.765567 5.284506 4.628841 3.693245 33 H 7.415742 7.306706 2.672476 4.961334 4.648533 34 H 2.935001 2.589070 4.469957 2.438554 2.763220 35 H 6.161315 2.685847 4.499675 6.011722 6.319826 36 H 3.746358 5.606570 3.097194 3.329707 4.066620 37 H 2.445289 6.537942 8.108798 5.261947 6.110272 38 H 4.423423 8.101285 9.425829 7.190327 8.107823 39 H 6.776777 9.935826 11.167043 9.469455 10.413587 40 H 7.129245 9.155712 9.016867 9.036728 9.975719 41 H 4.920659 7.095824 6.719817 6.584379 7.511638 42 H 5.275681 6.510891 2.259383 3.356463 3.551136 43 H 4.719977 6.963450 3.799551 2.589451 2.717498 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187169 6.618924 6.142593 0.000000 10 N 15.688854 14.233528 13.667138 7.617409 0.000000 11 C 1.354926 1.320983 2.088157 7.818457 15.422434 12 C 1.321511 2.198775 1.341523 7.192199 14.598063 13 C 3.609480 2.431647 1.454621 4.895390 12.339126 14 C 4.488128 2.870352 2.438680 3.775506 11.377077 15 C 4.924384 3.711824 3.270460 3.608099 10.991663 16 C 5.565797 4.207826 4.201839 4.021680 11.134731 17 C 6.147538 5.150028 5.129402 4.815611 11.372459 18 C 6.398086 5.809589 5.488322 5.079269 11.233147 19 C 5.606488 5.273235 4.685766 5.041350 11.463873 20 C 4.703026 4.188594 3.472964 4.541471 11.511457 21 C 5.780627 4.331208 3.757641 2.409538 9.954887 22 C 7.087857 5.393832 5.042954 1.300279 8.874971 23 C 9.193824 7.252282 7.176969 2.307883 7.766437 24 C 9.304442 7.564464 7.249339 1.377683 6.863678 25 C 10.632725 8.976963 8.576169 2.459519 5.388706 26 C 11.809114 10.034569 9.738491 3.740807 4.831560 27 C 13.044704 11.337150 10.974276 4.879435 3.508943 28 C 13.219832 11.685837 11.179302 5.072689 2.596043 29 C 12.190233 10.801962 10.192242 4.226141 3.509796 30 C 10.861598 9.427695 8.851500 2.840422 4.833351 31 C 14.582143 13.094848 12.552077 6.477370 1.157876 32 H 2.151109 2.100887 3.128762 8.574505 16.182807 33 H 2.152159 3.226364 2.129240 7.331988 14.510166 34 H 5.894964 4.214727 4.477250 4.116577 11.220685 35 H 7.441404 6.893998 6.567403 5.477785 10.938643 36 H 6.024820 4.877577 4.033138 2.565620 9.716590 37 H 10.052826 8.029282 8.069307 3.351046 7.730370 38 H 11.846871 9.943957 9.783203 4.094970 5.635285 39 H 13.955635 12.176037 11.877799 5.845013 3.487530 40 H 12.512551 11.281428 10.571939 4.860836 3.489038 41 H 10.084610 8.801809 8.125692 2.466590 5.652095 42 H 3.931539 3.305284 2.069538 4.942002 12.125131 43 H 4.147170 2.791318 2.085827 5.110501 12.428403 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621120 1.516426 0.000000 15 C 4.647898 4.124042 2.680294 1.557452 0.000000 16 C 5.049900 5.058929 3.892549 2.586948 1.483310 17 C 5.760094 5.748412 4.984270 3.820740 2.455870 18 C 6.313641 5.870137 5.296403 4.363822 2.818293 19 C 5.746443 4.919426 4.477556 3.860362 2.418095 20 C 4.810177 3.856809 3.151134 2.664017 1.473461 21 C 5.480398 4.792407 2.596566 1.471149 1.575849 22 C 6.615742 6.176478 3.879459 2.616818 2.673011 23 C 8.507633 8.405150 6.081008 4.784749 4.870112 24 C 8.801960 8.378529 6.031593 4.829489 4.729141 25 C 10.202447 9.648810 7.308530 6.184286 5.972960 26 C 11.285508 10.869163 8.485122 7.328253 7.194286 27 C 12.578945 12.061823 9.689624 8.579907 8.373447 28 C 12.890042 12.166683 9.868020 8.845867 8.517297 29 C 11.963991 11.098957 8.885354 7.933999 7.524281 30 C 10.598080 9.794274 7.557698 6.563156 6.189214 31 C 14.290098 13.506016 11.229978 10.244083 9.880308 32 H 1.080290 3.136233 4.463326 4.878592 5.415051 33 H 3.151654 1.080343 2.873782 4.066933 4.435981 34 H 5.147527 5.493052 4.171403 2.767516 2.225506 35 H 7.380571 6.918937 6.322497 5.350969 3.796149 36 H 5.950126 4.885919 2.759044 2.183465 2.210290 37 H 9.279429 9.328194 7.024302 5.724356 5.842013 38 H 11.210369 10.981392 8.581508 7.379704 7.365457 39 H 13.431307 13.001469 10.604275 9.474268 9.314086 40 H 12.396154 11.381487 9.273446 8.418413 7.926501 41 H 9.922804 8.983618 6.847474 5.938797 5.480173 42 H 4.144540 2.665385 1.087202 2.176638 2.904779 43 H 3.898654 3.169937 1.093477 2.117804 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416654 1.454736 0.000000 19 C 2.752500 2.364537 1.344091 0.000000 20 C 2.443464 2.735647 2.360960 1.330878 0.000000 21 C 2.636262 3.730668 4.053865 3.626882 2.650187 22 C 3.092065 4.135611 4.650916 4.581423 3.877629 23 C 4.717866 5.570400 6.309101 6.613143 6.136967 24 C 4.832079 5.572776 6.002635 6.183057 5.778264 25 C 6.092410 6.659688 6.901180 7.105725 6.848067 26 C 7.170070 7.726102 8.081667 8.394947 8.155425 27 C 8.378322 8.831543 9.054243 9.368249 9.219839 28 C 8.653505 9.007864 9.004672 9.229012 9.165607 29 C 7.795546 8.123113 7.972030 8.082801 8.033404 30 C 6.481375 6.907536 6.852141 6.937564 6.791314 31 C 10.020854 10.304021 10.217741 10.446415 10.450511 32 H 5.575778 6.209413 6.889925 6.476511 5.649844 33 H 5.543288 6.148735 6.025303 4.905987 3.890975 34 H 1.082944 2.109771 3.401562 3.835101 3.432909 35 H 3.302637 2.193086 1.088387 2.161702 3.331186 36 H 3.478504 4.385974 4.370376 3.695228 2.727867 37 H 5.536798 6.331507 7.160052 7.571302 7.140282 38 H 7.223332 7.854029 8.393013 8.769612 8.466627 39 H 9.243749 9.698624 9.993554 10.365001 10.216792 40 H 8.290495 8.529840 8.197545 8.226316 8.252799 41 H 5.926671 6.327080 6.120549 6.070864 5.926285 42 H 4.311580 5.250162 5.265755 4.247104 2.947461 43 H 4.673248 5.868685 6.282951 5.517905 4.193266 21 22 23 24 25 21 C 0.000000 22 C 1.477654 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267654 2.792664 29 C 6.488880 5.518124 4.953600 3.764627 2.421892 30 C 5.127305 4.131973 3.772420 2.485491 1.400559 31 C 8.831181 7.726950 6.621615 5.705808 4.230831 32 H 6.307778 7.332212 9.053348 9.470000 10.900770 33 H 5.003422 6.454734 8.788982 8.599165 9.773277 34 H 2.963988 3.065767 4.268607 4.684811 6.032754 35 H 4.862154 5.264417 6.676005 6.282056 6.995285 36 H 1.085500 2.131135 4.486131 3.910826 4.943582 37 H 4.931601 3.482909 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068350 4.654512 3.406394 40 H 6.951565 6.156443 5.896751 4.634855 3.406445 41 H 4.471001 3.733543 4.038672 2.675805 2.146680 42 H 2.751556 4.143834 6.478752 6.199414 7.343652 43 H 3.082654 4.110015 6.087932 6.127025 7.400668 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922092 13.243356 13.627507 12.754984 11.378651 33 H 11.051224 12.174170 12.159936 11.019227 9.770169 34 H 6.964193 8.243488 8.690969 7.976413 6.645850 35 H 8.124443 8.980877 8.850477 7.836004 6.842571 36 H 6.262168 7.326729 7.310503 6.225613 4.935247 37 H 2.912492 4.246260 5.282275 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602027 9.716942 9.742178 8.658662 7.391402 43 H 8.490059 9.705141 9.958748 9.056298 7.743283 31 32 33 34 35 31 C 0.000000 32 H 15.041357 0.000000 33 H 13.450712 4.167569 0.000000 34 H 10.088216 5.542217 6.116160 0.000000 35 H 9.977819 7.926785 7.016465 4.185971 0.000000 36 H 8.629801 6.874842 4.862082 3.974843 5.106794 37 H 6.624619 9.746133 9.766707 4.959499 7.468596 38 H 4.587106 11.773279 11.261073 6.856907 8.499977 39 H 2.673358 14.056233 13.152371 9.028169 9.903502 40 H 2.673816 13.231927 11.204421 8.591787 7.995997 41 H 4.601124 10.751180 8.889192 6.242733 6.149338 42 H 11.050397 5.193888 2.567923 4.796744 6.233334 43 H 11.319887 4.805304 3.522080 4.759608 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559496 0.000000 38 H 6.611054 2.251682 0.000000 39 H 8.325669 4.699122 2.460952 0.000000 40 H 6.548770 6.332367 4.958549 4.300514 0.000000 41 H 4.133213 4.785243 4.295367 4.958039 2.483773 42 H 2.487949 7.486306 8.829353 10.683415 8.927346 43 H 3.234467 6.967958 8.516924 10.571833 9.498314 41 42 43 41 H 0.000000 42 H 6.577013 0.000000 43 H 7.120516 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267973 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5501157472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000082 -0.000047 0.000033 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2130 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2645 638. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000000426 -0.000000909 2 9 -0.000000195 0.000000714 0.000000440 3 9 -0.000000569 0.000001358 0.000000526 4 8 0.000000564 0.000000861 -0.000001215 5 1 -0.000000065 0.000001495 -0.000000467 6 7 -0.000000305 0.000003254 -0.000000631 7 7 -0.000000024 0.000001676 -0.000000744 8 7 -0.000000576 0.000002030 -0.000000557 9 7 -0.000000008 -0.000000382 -0.000000046 10 7 0.000000601 -0.000003546 0.000001171 11 6 -0.000000264 0.000002786 -0.000000117 12 6 -0.000000289 0.000001845 -0.000000610 13 6 -0.000000188 0.000001529 -0.000000474 14 6 -0.000000512 -0.000000140 -0.000000124 15 6 0.000000376 0.000001614 0.000000666 16 6 -0.000000399 0.000000765 0.000000048 17 6 -0.000000532 -0.000000082 0.000000467 18 6 -0.000000324 0.000001681 0.000000854 19 6 -0.000000602 0.000000537 0.000001085 20 6 -0.000000858 0.000000962 0.000000651 21 6 0.000000154 0.000000577 -0.000000775 22 6 -0.000000017 -0.000000197 -0.000000035 23 6 0.000000729 -0.000001000 -0.000000886 24 6 0.000000293 -0.000001030 -0.000000176 25 6 0.000000335 -0.000001577 -0.000000046 26 6 0.000000540 -0.000002172 -0.000000411 27 6 0.000000500 -0.000002651 0.000000210 28 6 0.000000508 -0.000002616 0.000000449 29 6 0.000000229 -0.000001980 0.000000633 30 6 0.000000191 -0.000001710 0.000000531 31 6 0.000000120 -0.000003348 0.000000461 32 1 -0.000000229 0.000002759 -0.000000802 33 1 -0.000000517 0.000002222 0.000000252 34 1 0.000000001 0.000000666 -0.000000361 35 1 -0.000000745 0.000000303 0.000001296 36 1 -0.000000124 0.000000204 0.000000329 37 1 0.000000786 -0.000001124 -0.000000888 38 1 0.000000778 -0.000001934 -0.000000570 39 1 0.000000813 -0.000002911 -0.000000205 40 1 0.000000028 -0.000002329 0.000001111 41 1 -0.000000009 -0.000001352 0.000000659 42 1 -0.000000406 0.000001348 -0.000000022 43 1 0.000000094 0.000001321 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000137 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 34 DE= 1.82D-11 DEPred=-4.49D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00259 0.00363 0.00919 0.01066 Eigenvalues --- 0.01290 0.01533 0.01580 0.01664 0.01809 Eigenvalues --- 0.01833 0.01868 0.01935 0.02028 0.02073 Eigenvalues --- 0.02096 0.02145 0.02150 0.02181 0.02187 Eigenvalues --- 0.02207 0.02214 0.02252 0.02340 0.02395 Eigenvalues --- 0.02482 0.02524 0.02571 0.02602 0.02825 Eigenvalues --- 0.03064 0.03278 0.03826 0.05095 0.05571 Eigenvalues --- 0.05900 0.06166 0.06613 0.07151 0.07736 Eigenvalues --- 0.08363 0.08490 0.09152 0.10201 0.12464 Eigenvalues --- 0.13158 0.14402 0.15729 0.15847 0.15963 Eigenvalues --- 0.16000 0.16001 0.16007 0.16021 0.16104 Eigenvalues --- 0.16444 0.16695 0.17862 0.20353 0.21026 Eigenvalues --- 0.21998 0.22391 0.22745 0.22931 0.23647 Eigenvalues --- 0.23856 0.24168 0.24528 0.24616 0.24980 Eigenvalues --- 0.25058 0.25470 0.26111 0.26685 0.28268 Eigenvalues --- 0.29604 0.29987 0.30960 0.31408 0.32898 Eigenvalues --- 0.33298 0.34064 0.34300 0.34584 0.34994 Eigenvalues --- 0.35033 0.35130 0.35287 0.35330 0.35395 Eigenvalues --- 0.35442 0.35502 0.35586 0.35675 0.35926 Eigenvalues --- 0.35987 0.36081 0.37898 0.39895 0.41949 Eigenvalues --- 0.42498 0.44015 0.44603 0.45790 0.46314 Eigenvalues --- 0.46498 0.47671 0.48108 0.48765 0.49504 Eigenvalues --- 0.50864 0.51036 0.51830 0.52229 0.53337 Eigenvalues --- 0.54783 0.55492 0.56875 0.58655 0.61569 Eigenvalues --- 0.64489 0.68005 1.29769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.13845329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58508 0.41492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 0.00000 0.00000 2.86563 R19 2.05451 0.00000 0.00000 -0.00000 0.00000 2.05451 R20 2.06637 -0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74905 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 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-0.00000 -0.00104 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.473648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606806 5.318286 7.278267 2 9 0 -1.117580 7.949374 3.829989 3 9 0 3.886704 9.618562 3.858121 4 8 0 3.104088 5.630773 4.900761 5 1 0 3.259500 5.388346 3.966189 6 7 0 5.281247 7.428701 0.957495 7 7 0 4.376841 6.028869 2.470987 8 7 0 4.959888 7.077841 3.090275 9 7 0 2.045529 7.545525 8.477223 10 7 0 -0.362064 9.394110 15.463721 11 6 0 4.592469 6.285990 1.193338 12 6 0 5.490405 7.901362 2.173733 13 6 0 4.932935 7.176715 4.541281 14 6 0 3.528685 6.933774 5.059556 15 6 0 2.414500 8.012839 4.918585 16 6 0 1.056035 7.523333 4.579220 17 6 0 0.112349 8.380442 4.146398 18 6 0 0.347015 9.811572 4.260670 19 6 0 1.636154 10.187599 4.203201 20 6 0 2.660904 9.352328 4.356319 21 6 0 3.059342 7.586273 6.291725 22 6 0 2.276062 6.926764 7.357082 23 6 0 0.975906 5.536125 8.857411 24 6 0 1.308878 6.770029 9.345533 25 6 0 0.949585 7.317670 10.667251 26 6 0 0.334641 6.521062 11.642181 27 6 0 -0.006380 7.050525 12.876487 28 6 0 0.270970 8.394678 13.152911 29 6 0 0.890057 9.199497 12.190650 30 6 0 1.225431 8.659666 10.957976 31 6 0 -0.079687 8.948466 14.433021 32 1 0 4.240165 5.626622 0.413503 33 1 0 6.002608 8.815469 2.436787 34 1 0 0.824404 6.471848 4.695377 35 1 0 -0.477010 10.448599 4.576527 36 1 0 3.686044 8.378498 6.689136 37 1 0 0.399277 4.753547 9.328239 38 1 0 0.125945 5.475440 11.443483 39 1 0 -0.481430 6.430874 13.628552 40 1 0 1.103115 10.239273 12.412108 41 1 0 1.704674 9.273142 10.204430 42 1 0 5.314120 8.155700 4.821092 43 1 0 5.575871 6.399890 4.964207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948757 5.275400 0.000000 4 O 2.827019 4.934060 4.195479 0.000000 5 H 3.702184 5.073090 4.277826 0.977930 0.000000 6 N 7.609700 7.033300 3.892797 4.849940 4.159658 7 N 5.593565 5.976947 3.879468 2.771675 1.973412 8 N 5.646103 6.184041 2.862966 2.969151 2.552047 9 N 2.567210 5.636057 5.387348 4.192601 5.145539 10 N 9.353632 11.747416 12.360921 11.736824 12.702563 11 C 6.846679 6.505647 4.324952 4.048404 3.204884 12 C 6.914542 6.812559 2.890985 4.276302 3.808555 13 C 4.691266 6.140983 2.742977 2.421537 2.515826 14 C 3.350537 4.912337 2.963057 1.379605 1.912135 15 C 3.671660 3.696574 2.422873 2.479937 2.917027 16 C 3.528518 2.338260 3.594810 2.807079 3.128775 17 C 4.628045 1.341141 3.982688 4.132825 4.346225 18 C 5.557211 2.407968 3.567730 5.048787 5.304170 19 C 5.759089 3.568192 2.346883 4.837983 5.071909 20 C 5.091405 4.064757 1.349692 3.787189 4.027862 21 C 2.868256 4.861961 3.276760 2.400159 3.206098 22 C 1.743937 5.000292 4.699220 2.898056 3.851238 23 C 1.714405 5.956629 7.080392 4.493685 5.400064 24 C 2.543601 6.140014 6.698583 4.927137 5.886536 25 C 3.989321 7.170800 7.764343 6.382782 7.345898 26 C 4.702002 8.073374 9.099630 7.342289 8.292086 27 C 6.078082 9.158702 10.152923 8.677725 9.634429 28 C 6.764620 9.436272 10.048112 9.152251 10.117568 29 C 6.301510 8.688732 8.864906 8.413097 9.369146 30 C 4.985030 7.536738 7.642631 7.028044 7.982735 31 C 8.198352 10.700454 11.314142 10.583360 11.548991 32 H 7.358983 6.765573 5.284497 4.628841 3.693245 33 H 7.415747 7.306724 2.672489 4.961338 4.648536 34 H 2.934992 2.589070 4.469954 2.438555 2.763220 35 H 6.161315 2.685848 4.499675 6.011725 6.319824 36 H 3.746358 5.606574 3.097204 3.329707 4.066619 37 H 2.445289 6.537959 8.108804 5.261947 6.110271 38 H 4.423422 8.101357 9.425842 7.190318 8.107815 39 H 6.776777 9.935913 11.167062 9.469448 10.413581 40 H 7.129246 9.155758 9.016893 9.036731 9.975723 41 H 4.920659 7.095842 6.719837 6.584384 7.511642 42 H 5.275680 6.510885 2.259379 3.356463 3.551137 43 H 4.719981 6.963450 3.799548 2.589455 2.717506 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187175 6.618922 6.142591 0.000000 10 N 15.688862 14.233524 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422440 12 C 1.321511 2.198775 1.341523 7.192202 14.598064 13 C 3.609480 2.431647 1.454621 4.895382 12.339106 14 C 4.488133 2.870351 2.438682 3.775505 11.377074 15 C 4.924397 3.711826 3.270465 3.608106 10.991684 16 C 5.565813 4.207829 4.201844 4.021693 11.134772 17 C 6.147554 5.150028 5.129405 4.815632 11.372527 18 C 6.398100 5.809588 5.488325 5.079296 11.233228 19 C 5.606499 5.273231 4.685766 5.041370 11.463935 20 C 4.703035 4.188591 3.472965 4.541484 11.511493 21 C 5.780632 4.331207 3.757641 2.409538 9.954888 22 C 7.087862 5.393831 5.042954 1.300279 8.874971 23 C 9.193829 7.252281 7.176968 2.307884 7.766437 24 C 9.304448 7.564463 7.249336 1.377683 6.863678 25 C 10.632732 8.976961 8.576165 2.459519 5.388706 26 C 11.809117 10.034563 9.738481 3.740805 4.831560 27 C 13.044708 11.337144 10.974266 4.879434 3.508943 28 C 13.219840 11.685835 11.179296 5.072689 2.596043 29 C 12.190244 10.801963 10.192241 4.226143 3.509796 30 C 10.861609 9.427697 8.851501 2.840424 4.833351 31 C 14.582151 13.094845 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182816 33 H 2.152160 3.226364 2.129240 7.331992 14.510165 34 H 5.894980 4.214731 4.477255 4.116587 11.220719 35 H 7.441418 6.893997 6.567406 5.477816 10.938745 36 H 6.024824 4.877575 4.033137 2.565616 9.716583 37 H 10.052832 8.029282 8.069306 3.351046 7.730369 38 H 11.846869 9.943947 9.783189 4.094967 5.635286 39 H 13.955637 12.176029 11.877786 5.845012 3.487529 40 H 12.512565 11.281431 10.571941 4.860838 3.489038 41 H 10.084624 8.801814 8.125698 2.466594 5.652095 42 H 3.931539 3.305283 2.069538 4.941993 12.125109 43 H 4.147168 2.791322 2.085827 5.110487 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621125 1.516426 0.000000 15 C 4.647905 4.124055 2.680294 1.557453 0.000000 16 C 5.049910 5.058944 3.892549 2.586948 1.483311 17 C 5.760101 5.748427 4.984269 3.820740 2.455871 18 C 6.313647 5.870151 5.296402 4.363824 2.818295 19 C 5.746445 4.919438 4.477553 3.860362 2.418094 20 C 4.810179 3.856820 3.151131 2.664017 1.473462 21 C 5.480399 4.792412 2.596564 1.471149 1.575847 22 C 6.615745 6.176483 3.879456 2.616818 2.673012 23 C 8.507635 8.405154 6.081003 4.784748 4.870115 24 C 8.801963 8.378532 6.031584 4.829487 4.729148 25 C 10.202451 9.648813 7.308519 6.184284 5.972972 26 C 11.285508 10.869160 8.485103 7.328247 7.194301 27 C 12.578947 12.061821 9.689603 8.579902 8.373465 28 C 12.890047 12.166684 9.868004 8.845865 8.517314 29 C 11.963999 11.098964 8.885345 7.934000 7.524295 30 C 10.598087 9.794282 7.557692 6.563158 6.189226 31 C 14.290103 13.506018 11.229960 10.244080 9.880328 32 H 1.080290 3.136232 4.463325 4.878592 5.415057 33 H 3.151653 1.080343 2.873780 4.066939 4.435996 34 H 5.147537 5.493065 4.171404 2.767515 2.225507 35 H 7.380576 6.918951 6.322497 5.350972 3.796151 36 H 5.950126 4.885923 2.759040 2.183465 2.210290 37 H 9.279432 9.328198 7.024297 5.724354 5.842016 38 H 11.210366 10.981384 8.581484 7.379695 7.365472 39 H 13.431307 13.001463 10.604250 9.474261 9.314105 40 H 12.396163 11.381497 9.273441 8.418417 7.926515 41 H 9.922813 8.983631 6.847476 5.938803 5.480180 42 H 4.144539 2.665385 1.087203 2.176637 2.904774 43 H 3.898655 3.169932 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636261 3.730670 4.053869 3.626885 2.650189 22 C 3.092067 4.135616 4.650926 4.581429 3.877634 23 C 4.717874 5.570414 6.309120 6.613155 6.136975 24 C 4.832094 5.572801 6.002666 6.183079 5.778278 25 C 6.092433 6.659727 6.901226 7.105759 6.848088 26 C 7.170103 7.726155 8.081728 8.394990 8.155450 27 C 8.378359 8.831604 9.054313 9.368300 9.219868 28 C 8.653539 9.007920 9.004739 9.229062 9.165637 29 C 7.795572 8.123156 7.972084 8.082843 8.033431 30 C 6.481394 6.907569 6.852183 6.937598 6.791336 31 C 10.020891 10.304084 10.217816 10.446472 10.450545 32 H 5.575787 6.209420 6.889929 6.476511 5.649845 33 H 5.543305 6.148754 6.025322 4.906005 3.890991 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385980 4.370385 3.695236 2.727874 37 H 5.536806 6.331521 7.160070 7.571314 7.140289 38 H 7.223367 7.854086 8.393076 8.769656 8.466651 39 H 9.243791 9.698692 9.993631 10.365056 10.216823 40 H 8.290518 8.529879 8.197595 8.226358 8.252826 41 H 5.926681 6.327097 6.120574 6.070887 5.926302 42 H 4.311575 5.250156 5.265750 4.247097 2.947455 43 H 4.673249 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721842 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518125 4.953599 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307779 7.332214 9.053351 9.470004 10.900775 33 H 5.003428 6.454739 8.788985 8.599168 9.773279 34 H 2.963987 3.065768 4.268613 4.684824 6.032773 35 H 4.862160 5.264429 6.676027 6.282093 6.995342 36 H 1.085500 2.131134 4.486129 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162112 39 H 8.228064 6.868844 5.068352 4.654512 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733546 4.038671 2.675805 2.146680 42 H 2.751551 4.143829 6.478746 6.199404 7.343639 43 H 3.082650 4.110010 6.087923 6.127009 7.400645 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243361 13.627514 12.754993 11.378659 33 H 11.051219 12.174166 12.159937 11.019234 9.770178 34 H 6.964221 8.243520 8.690997 7.976434 6.645864 35 H 8.124518 8.980965 8.850560 7.836070 6.842622 36 H 6.262158 7.326719 7.310497 6.225612 4.935247 37 H 2.912493 4.246261 5.282273 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602006 9.716919 9.742159 8.658651 7.391394 43 H 8.490024 9.705103 9.958716 9.056276 7.743267 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450712 4.167569 0.000000 34 H 10.088247 5.542227 6.116175 0.000000 35 H 9.977913 7.926789 7.016485 4.185971 0.000000 36 H 8.629794 6.874842 4.862087 3.974843 5.106805 37 H 6.624618 9.746137 9.766711 4.959505 7.468618 38 H 4.587105 11.773280 11.261063 6.856938 8.500056 39 H 2.673357 14.056237 13.152364 9.028205 9.903600 40 H 2.673816 13.231938 11.204432 8.591805 7.996058 41 H 4.601124 10.751189 8.889206 6.242738 6.149369 42 H 11.050376 5.193887 2.567922 4.796740 6.233329 43 H 11.319851 4.805306 3.522071 4.759610 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611041 2.251688 0.000000 39 H 8.325657 4.699124 2.460952 0.000000 40 H 6.548772 6.332364 4.958549 4.300514 0.000000 41 H 4.133219 4.785238 4.295367 4.958039 2.483773 42 H 2.487943 7.486300 8.829327 10.683388 8.927338 43 H 3.234458 6.967951 8.516884 10.571790 9.498297 41 42 43 41 H 0.000000 42 H 6.577013 0.000000 43 H 7.120511 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488007509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000049 0.000028 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2627 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000000276 -0.000000771 2 9 -0.000000192 0.000000673 0.000000480 3 9 -0.000000529 0.000001450 0.000000575 4 8 0.000000265 0.000000932 -0.000000890 5 1 0.000000047 0.000001315 -0.000000889 6 7 -0.000000531 0.000002908 -0.000000536 7 7 0.000000077 0.000002123 -0.000000719 8 7 -0.000000326 0.000001788 -0.000000466 9 7 0.000000097 -0.000000528 -0.000000175 10 7 0.000000361 -0.000003561 0.000000906 11 6 -0.000000374 0.000002522 -0.000000553 12 6 -0.000000442 0.000002128 -0.000000049 13 6 -0.000000080 0.000001340 -0.000000507 14 6 -0.000000136 0.000000712 -0.000000290 15 6 -0.000000009 0.000000889 0.000000183 16 6 -0.000000289 0.000000766 -0.000000001 17 6 -0.000000498 0.000000658 0.000000415 18 6 -0.000000549 0.000000780 0.000001050 19 6 -0.000000675 0.000000941 0.000001053 20 6 -0.000000637 0.000000984 0.000000627 21 6 -0.000000021 0.000000417 -0.000000206 22 6 0.000000121 -0.000000155 -0.000000134 23 6 0.000000591 -0.000001016 -0.000000772 24 6 0.000000300 -0.000001065 -0.000000223 25 6 0.000000397 -0.000001585 -0.000000003 26 6 0.000000469 -0.000002105 -0.000000182 27 6 0.000000568 -0.000002370 0.000000070 28 6 0.000000358 -0.000002615 0.000000543 29 6 0.000000111 -0.000002267 0.000000893 30 6 0.000000269 -0.000001622 0.000000557 31 6 0.000000529 -0.000003386 0.000000419 32 1 -0.000000248 0.000002774 -0.000000926 33 1 -0.000000549 0.000002333 0.000000157 34 1 -0.000000005 0.000000582 -0.000000306 35 1 -0.000000627 0.000000385 0.000001311 36 1 -0.000000130 0.000000308 0.000000217 37 1 0.000000684 -0.000001189 -0.000000898 38 1 0.000000680 -0.000002017 -0.000000646 39 1 0.000000727 -0.000002917 -0.000000281 40 1 0.000000069 -0.000002295 0.000001076 41 1 0.000000060 -0.000001337 0.000000656 42 1 -0.000000319 0.000001289 -0.000000028 43 1 0.000000039 0.000001308 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000098 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 35 DE= -2.14D-11 DEPred=-3.47D-11 R= 6.15D-01 Trust test= 6.15D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00214 0.00352 0.00952 0.01074 Eigenvalues --- 0.01261 0.01547 0.01597 0.01661 0.01806 Eigenvalues --- 0.01849 0.01869 0.01942 0.02029 0.02073 Eigenvalues --- 0.02100 0.02145 0.02149 0.02180 0.02190 Eigenvalues --- 0.02208 0.02217 0.02253 0.02338 0.02386 Eigenvalues --- 0.02489 0.02524 0.02579 0.02603 0.02816 Eigenvalues --- 0.03011 0.03279 0.03769 0.05049 0.05599 Eigenvalues --- 0.05905 0.06283 0.06626 0.07255 0.07832 Eigenvalues --- 0.08435 0.08648 0.09167 0.10329 0.12672 Eigenvalues --- 0.13302 0.14505 0.15741 0.15851 0.15968 Eigenvalues --- 0.16000 0.16002 0.16008 0.16030 0.16110 Eigenvalues --- 0.16451 0.16716 0.17946 0.20395 0.20998 Eigenvalues --- 0.21996 0.22365 0.22759 0.22909 0.23661 Eigenvalues --- 0.23858 0.24166 0.24511 0.24623 0.24982 Eigenvalues --- 0.25054 0.25591 0.26127 0.26642 0.28387 Eigenvalues --- 0.29805 0.30110 0.31168 0.31526 0.32862 Eigenvalues --- 0.33309 0.34141 0.34354 0.34580 0.34990 Eigenvalues --- 0.35004 0.35132 0.35291 0.35345 0.35395 Eigenvalues --- 0.35441 0.35520 0.35661 0.35731 0.35931 Eigenvalues --- 0.36019 0.36121 0.37882 0.40006 0.42070 Eigenvalues --- 0.42497 0.43855 0.44695 0.45789 0.46360 Eigenvalues --- 0.46514 0.47720 0.48473 0.48923 0.49581 Eigenvalues --- 0.50894 0.51410 0.51937 0.52256 0.53670 Eigenvalues --- 0.55123 0.55474 0.57024 0.58718 0.61533 Eigenvalues --- 0.64516 0.68463 1.29793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.38830150D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36095 0.63905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 -0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 0.00000 -0.00000 2.45717 R14 2.60344 0.00000 -0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 0.00000 0.00000 2.86563 R19 2.05451 -0.00000 -0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 -0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 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0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.118246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606836 5.318273 7.278276 2 9 0 -1.117583 7.949377 3.830031 3 9 0 3.886702 9.618559 3.858114 4 8 0 3.104097 5.630769 4.900759 5 1 0 3.259498 5.388345 3.966185 6 7 0 5.281233 7.428707 0.957483 7 7 0 4.376826 6.028877 2.470976 8 7 0 4.959884 7.077843 3.090264 9 7 0 2.045542 7.545519 8.477223 10 7 0 -0.362108 9.394130 15.463695 11 6 0 4.592448 6.286001 1.193326 12 6 0 5.490402 7.901362 2.173721 13 6 0 4.932940 7.176712 4.541270 14 6 0 3.528693 6.933770 5.059554 15 6 0 2.414508 8.012834 4.918591 16 6 0 1.056040 7.523331 4.579236 17 6 0 0.112350 8.380442 4.146430 18 6 0 0.347018 9.811572 4.260709 19 6 0 1.636157 10.187598 4.203227 20 6 0 2.660908 9.352325 4.356328 21 6 0 3.059357 7.586266 6.291727 22 6 0 2.276081 6.926756 7.357085 23 6 0 0.975931 5.536114 8.857417 24 6 0 1.308893 6.770023 9.345534 25 6 0 0.949590 7.317668 10.667248 26 6 0 0.334631 6.521066 11.642174 27 6 0 -0.006401 7.050534 12.876474 28 6 0 0.270951 8.394687 13.152897 29 6 0 0.890053 9.199500 12.190641 30 6 0 1.225439 8.659664 10.957973 31 6 0 -0.079719 8.948481 14.433001 32 1 0 4.240134 5.626637 0.413491 33 1 0 6.002614 8.815464 2.436775 34 1 0 0.824410 6.471844 4.695388 35 1 0 -0.477003 10.448597 4.576582 36 1 0 3.686061 8.378491 6.689137 37 1 0 0.399307 4.753534 9.328247 38 1 0 0.125932 5.475445 11.443476 39 1 0 -0.481463 6.430888 13.628535 40 1 0 1.103113 10.239276 12.412099 41 1 0 1.704693 9.273135 10.204430 42 1 0 5.314126 8.155698 4.821081 43 1 0 5.575880 6.399887 4.964191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827018 4.934064 4.195480 0.000000 5 H 3.702182 5.073092 4.277824 0.977930 0.000000 6 N 7.609701 7.033312 3.892793 4.849942 4.159661 7 N 5.593562 5.976946 3.879458 2.771674 1.973411 8 N 5.646102 6.184047 2.862963 2.969152 2.552048 9 N 2.567210 5.636033 5.387349 4.192601 5.145538 10 N 9.353632 11.747349 12.360917 11.736826 12.702562 11 C 6.846678 6.505651 4.324942 4.048404 3.204885 12 C 6.914544 6.812572 2.890986 4.276304 3.808557 13 C 4.691265 6.140986 2.742979 2.421537 2.515827 14 C 3.350537 4.912339 2.963059 1.379605 1.912135 15 C 3.671663 3.696574 2.422874 2.479936 2.917024 16 C 3.528523 2.338260 3.594808 2.807081 3.128774 17 C 4.628048 1.341141 3.982687 4.132828 4.346226 18 C 5.557211 2.407968 3.567730 5.048788 5.304170 19 C 5.759089 3.568192 2.346883 4.837984 5.071908 20 C 5.091407 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861958 3.276765 2.400159 3.206098 22 C 1.743937 5.000283 4.699224 2.898056 3.851237 23 C 1.714405 5.956615 7.080394 4.493684 5.400063 24 C 2.543601 6.139988 6.698585 4.927137 5.886535 25 C 3.989321 7.170760 7.764343 6.382783 7.345898 26 C 4.702002 8.073326 9.099630 7.342292 8.292088 27 C 6.078083 9.158645 10.152922 8.677728 9.634430 28 C 6.764620 9.436216 10.048109 9.152253 10.117568 29 C 6.301510 8.688684 8.864904 8.413098 9.369144 30 C 4.985030 7.536698 7.642630 7.028044 7.982733 31 C 8.198352 10.700390 11.314139 10.583362 11.548991 32 H 7.358982 6.765575 5.284485 4.628841 3.693245 33 H 7.415750 7.306742 2.672499 4.961341 4.648540 34 H 2.935000 2.589070 4.469952 2.438556 2.763216 35 H 6.161312 2.685849 4.499675 6.011725 6.319824 36 H 3.746357 5.606570 3.097211 3.329707 4.066619 37 H 2.445289 6.537947 8.108806 5.261946 6.110269 38 H 4.423423 8.101310 9.425842 7.190323 8.107818 39 H 6.776777 9.935852 11.167061 9.469452 10.413583 40 H 7.129246 9.155710 9.016890 9.036731 9.975720 41 H 4.920660 7.095812 6.719836 6.584382 7.511639 42 H 5.275679 6.510886 2.259383 3.356463 3.551138 43 H 4.719978 6.963454 3.799550 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618920 6.142593 0.000000 10 N 15.688862 14.233523 13.667136 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192206 14.598070 13 C 3.609480 2.431647 1.454621 4.895387 12.339118 14 C 4.488134 2.870348 2.438682 3.775506 11.377076 15 C 4.924398 3.711818 3.270463 3.608100 10.991670 16 C 5.565816 4.207823 4.201845 4.021681 11.134743 17 C 6.147564 5.150026 5.129410 4.815611 11.372474 18 C 6.398112 5.809586 5.488329 5.079269 11.233166 19 C 5.606507 5.273227 4.685769 5.041351 11.463891 20 C 4.703037 4.188584 3.472964 4.541476 11.511472 21 C 5.780634 4.331204 3.757641 2.409538 9.954888 22 C 7.087864 5.393828 5.042955 1.300279 8.874971 23 C 9.193830 7.252279 7.176969 2.307884 7.766437 24 C 9.304449 7.564461 7.249338 1.377683 6.863678 25 C 10.632733 8.976960 8.576168 2.459519 5.388706 26 C 11.809120 10.034564 9.738487 3.740806 4.831560 27 C 13.044710 11.337145 10.974272 4.879435 3.508943 28 C 13.219840 11.685834 11.179300 5.072690 2.596043 29 C 12.190243 10.801960 10.192244 4.226142 3.509796 30 C 10.861608 9.427693 8.851502 2.840423 4.833351 31 C 14.582151 13.094844 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182808 33 H 2.152160 3.226364 2.129240 7.331998 14.510175 34 H 5.894981 4.214723 4.477254 4.116579 11.220696 35 H 7.441431 6.893995 6.567410 5.477783 10.938663 36 H 6.024825 4.877573 4.033138 2.565618 9.716588 37 H 10.052833 8.029279 8.069307 3.351046 7.730369 38 H 11.846874 9.943950 9.783196 4.094968 5.635285 39 H 13.955640 12.176031 11.877794 5.845013 3.487529 40 H 12.512563 11.281427 10.571942 4.860838 3.489038 41 H 10.084622 8.801808 8.125696 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125122 43 H 4.147167 2.791326 2.085828 5.110495 12.428386 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621127 1.516426 0.000000 15 C 4.647900 4.124058 2.680292 1.557452 0.000000 16 C 5.049907 5.058950 3.892549 2.586949 1.483311 17 C 5.760103 5.748438 4.984271 3.820741 2.455871 18 C 6.313650 5.870164 5.296403 4.363824 2.818295 19 C 5.746445 4.919449 4.477553 3.860360 2.418093 20 C 4.810174 3.856825 3.151131 2.664017 1.473462 21 C 5.480397 4.792415 2.596564 1.471149 1.575847 22 C 6.615743 6.176486 3.879457 2.616818 2.673010 23 C 8.507634 8.405156 6.081004 4.784748 4.870114 24 C 8.801961 8.378535 6.031589 4.829488 4.729143 25 C 10.202448 9.648817 7.308525 6.184285 5.972964 26 C 11.285508 10.869167 8.485113 7.328250 7.194292 27 C 12.578946 12.061827 9.689615 8.579905 8.373454 28 C 12.890044 12.166689 9.868015 8.845867 8.517303 29 C 11.963994 11.098967 8.885352 7.934001 7.524285 30 C 10.598083 9.794284 7.557697 6.563157 6.189217 31 C 14.290100 13.506023 11.229971 10.244082 9.880315 32 H 1.080290 3.136232 4.463325 4.878590 5.415050 33 H 3.151653 1.080343 2.873780 4.066943 4.436003 34 H 5.147532 5.493069 4.171404 2.767515 2.225507 35 H 7.380580 6.918964 6.322496 5.350969 3.796149 36 H 5.950125 4.885926 2.759041 2.183466 2.210290 37 H 9.279430 9.328199 7.024298 5.724354 5.842015 38 H 11.210368 10.981392 8.581496 7.379699 7.365464 39 H 13.431307 13.001471 10.604264 9.474265 9.314094 40 H 12.396157 11.381499 9.273447 8.418416 7.926504 41 H 9.922807 8.983632 6.847477 5.938801 5.480173 42 H 4.144538 2.665384 1.087203 2.176637 2.904772 43 H 3.898657 3.169930 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636261 3.730666 4.053863 3.626880 2.650188 22 C 3.092063 4.135608 4.650914 4.581421 3.877632 23 C 4.717869 5.570402 6.309105 6.613145 6.136972 24 C 4.832081 5.572778 6.002640 6.183061 5.778271 25 C 6.092415 6.659695 6.901188 7.105732 6.848077 26 C 7.170081 7.726117 8.081684 8.394960 8.155437 27 C 8.378334 8.831559 9.054262 9.368264 9.219852 28 C 8.653513 9.007875 9.004686 9.229025 9.165620 29 C 7.795549 8.123116 7.972036 8.082808 8.033415 30 C 6.481376 6.907536 6.852143 6.937568 6.791323 31 C 10.020863 10.304034 10.217758 10.446431 10.450525 32 H 5.575781 6.209418 6.889929 6.476508 5.649838 33 H 5.543315 6.148770 6.025341 4.906022 3.891003 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161702 3.331187 36 H 3.478504 4.385975 4.370377 3.695229 2.727873 37 H 5.536802 6.331511 7.160057 7.571305 7.140287 38 H 7.223346 7.854049 8.393034 8.769627 8.466639 39 H 9.243764 9.698645 9.993577 10.365019 10.216806 40 H 8.290496 8.529840 8.197547 8.226322 8.252809 41 H 5.926667 6.327071 6.120541 6.070863 5.926291 42 H 4.311575 5.250157 5.265748 4.247096 2.947454 43 H 4.673251 5.868688 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307776 7.332210 9.053348 9.470000 10.900770 33 H 5.003433 6.454744 8.788989 8.599175 9.773286 34 H 2.963988 3.065767 4.268611 4.684816 6.032761 35 H 4.862150 5.264413 6.676007 6.282058 6.995291 36 H 1.085500 2.131134 4.486129 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292938 4.840251 2.722844 2.734353 2.162113 39 H 8.228066 6.868844 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896751 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146680 42 H 2.751552 4.143831 6.478748 6.199408 7.343646 43 H 3.082651 4.110013 6.087927 6.127018 7.400658 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922092 13.243356 13.627508 12.754985 11.378652 33 H 11.051229 12.174176 12.159946 11.019241 9.770184 34 H 6.964205 8.243501 8.690978 7.976418 6.645852 35 H 8.124460 8.980897 8.850490 7.836006 6.842568 36 H 6.262163 7.326725 7.310502 6.225614 4.935249 37 H 2.912492 4.246260 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602017 9.716932 9.742170 8.658658 7.391399 43 H 8.490043 9.705124 9.958735 9.056290 7.743278 31 32 33 34 35 31 C 0.000000 32 H 15.041358 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088225 5.542219 6.116182 0.000000 35 H 9.977835 7.926790 7.016504 4.185971 0.000000 36 H 8.629799 6.874839 4.862093 3.974843 5.106793 37 H 6.624618 9.746134 9.766714 4.959504 7.468600 38 H 4.587105 11.773278 11.261074 6.856922 8.500001 39 H 2.673357 14.056233 13.152375 9.028184 9.903529 40 H 2.673816 13.231928 11.204438 8.591789 7.995994 41 H 4.601124 10.751181 8.889210 6.242730 6.149324 42 H 11.050389 5.193886 2.567922 4.796740 6.233326 43 H 11.319872 4.805309 3.522066 4.759611 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611047 2.251684 0.000000 39 H 8.325663 4.699123 2.460952 0.000000 40 H 6.548774 6.332365 4.958548 4.300514 0.000000 41 H 4.133218 4.785240 4.295367 4.958039 2.483773 42 H 2.487944 7.486301 8.829339 10.683402 8.927345 43 H 3.234459 6.967953 8.516905 10.571813 9.498310 41 42 43 41 H 0.000000 42 H 6.577015 0.000000 43 H 7.120516 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267967 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5495846533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000029 -0.000018 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1045 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3233 3109. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000000274 -0.000000790 2 9 -0.000000326 0.000000659 0.000000394 3 9 -0.000000588 0.000001463 0.000000581 4 8 0.000000295 0.000000987 -0.000000897 5 1 0.000000068 0.000001316 -0.000000879 6 7 -0.000000440 0.000002750 -0.000000212 7 7 -0.000000136 0.000001927 -0.000000927 8 7 -0.000000229 0.000002007 -0.000000259 9 7 0.000000092 -0.000000603 -0.000000086 10 7 0.000000488 -0.000003622 0.000000954 11 6 -0.000000280 0.000002549 -0.000000688 12 6 -0.000000461 0.000002287 -0.000000406 13 6 -0.000000107 0.000001361 -0.000000375 14 6 -0.000000228 0.000000508 -0.000000286 15 6 -0.000000170 0.000001112 0.000000250 16 6 -0.000000142 0.000000705 0.000000142 17 6 -0.000000407 0.000000415 0.000000491 18 6 -0.000000516 0.000000937 0.000000942 19 6 -0.000000495 0.000000909 0.000001012 20 6 -0.000000648 0.000000929 0.000000648 21 6 0.000000026 0.000000485 -0.000000329 22 6 0.000000078 -0.000000132 -0.000000174 23 6 0.000000564 -0.000000915 -0.000000754 24 6 0.000000287 -0.000001047 -0.000000151 25 6 0.000000350 -0.000001609 -0.000000027 26 6 0.000000567 -0.000002060 -0.000000318 27 6 0.000000600 -0.000002614 0.000000015 28 6 0.000000414 -0.000002603 0.000000495 29 6 0.000000197 -0.000002181 0.000000676 30 6 0.000000177 -0.000001701 0.000000507 31 6 0.000000355 -0.000003220 0.000000656 32 1 -0.000000224 0.000002770 -0.000000884 33 1 -0.000000584 0.000002288 0.000000183 34 1 -0.000000014 0.000000642 -0.000000299 35 1 -0.000000727 0.000000448 0.000001281 36 1 -0.000000115 0.000000272 0.000000229 37 1 0.000000688 -0.000001188 -0.000000891 38 1 0.000000710 -0.000002014 -0.000000613 39 1 0.000000768 -0.000002949 -0.000000197 40 1 0.000000035 -0.000002254 0.000001097 41 1 -0.000000004 -0.000001323 0.000000654 42 1 -0.000000317 0.000001313 -0.000000039 43 1 0.000000066 0.000001271 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000050 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 36 DE= -9.09D-12 DEPred=-3.12D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00219 0.00324 0.00913 0.01061 Eigenvalues --- 0.01268 0.01537 0.01582 0.01656 0.01811 Eigenvalues --- 0.01839 0.01866 0.01942 0.02029 0.02077 Eigenvalues --- 0.02099 0.02145 0.02149 0.02181 0.02189 Eigenvalues --- 0.02208 0.02214 0.02252 0.02344 0.02399 Eigenvalues --- 0.02488 0.02527 0.02576 0.02599 0.02852 Eigenvalues --- 0.03102 0.03275 0.03773 0.05092 0.05593 Eigenvalues --- 0.05907 0.06279 0.06628 0.07183 0.08018 Eigenvalues --- 0.08401 0.08743 0.09168 0.10119 0.12535 Eigenvalues --- 0.13286 0.14558 0.15729 0.15852 0.15962 Eigenvalues --- 0.16000 0.16001 0.16007 0.16016 0.16109 Eigenvalues --- 0.16497 0.16733 0.17893 0.20360 0.20982 Eigenvalues --- 0.21987 0.22394 0.22751 0.22899 0.23657 Eigenvalues --- 0.23856 0.24155 0.24533 0.24597 0.24979 Eigenvalues --- 0.25053 0.25462 0.26128 0.26625 0.28400 Eigenvalues --- 0.29717 0.30102 0.30905 0.31455 0.32956 Eigenvalues --- 0.33278 0.33878 0.34302 0.34628 0.34993 Eigenvalues --- 0.35070 0.35134 0.35292 0.35352 0.35395 Eigenvalues --- 0.35443 0.35513 0.35657 0.35719 0.35934 Eigenvalues --- 0.36028 0.36108 0.37664 0.39875 0.42005 Eigenvalues --- 0.42495 0.43745 0.44676 0.45785 0.46147 Eigenvalues --- 0.46505 0.47721 0.48346 0.48705 0.49440 Eigenvalues --- 0.50961 0.51072 0.51752 0.52202 0.53375 Eigenvalues --- 0.54850 0.55450 0.56921 0.58696 0.61433 Eigenvalues --- 0.64505 0.67945 1.29738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.11457709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84495 0.15505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.373573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606821 5.318280 7.278272 2 9 0 -1.117582 7.949372 3.830006 3 9 0 3.886701 9.618561 3.858117 4 8 0 3.104093 5.630772 4.900760 5 1 0 3.259499 5.388346 3.966187 6 7 0 5.281242 7.428704 0.957490 7 7 0 4.376836 6.028873 2.470982 8 7 0 4.959887 7.077843 3.090270 9 7 0 2.045533 7.545523 8.477223 10 7 0 -0.362080 9.394118 15.463711 11 6 0 4.592462 6.285995 1.193333 12 6 0 5.490404 7.901363 2.173728 13 6 0 4.932937 7.176715 4.541277 14 6 0 3.528688 6.933773 5.059555 15 6 0 2.414503 8.012837 4.918587 16 6 0 1.056036 7.523331 4.579227 17 6 0 0.112348 8.380440 4.146411 18 6 0 0.347014 9.811571 4.260684 19 6 0 1.636153 10.187598 4.203210 20 6 0 2.660904 9.352327 4.356321 21 6 0 3.059348 7.586271 6.291726 22 6 0 2.276070 6.926761 7.357083 23 6 0 0.975918 5.536120 8.857415 24 6 0 1.308884 6.770027 9.345533 25 6 0 0.949587 7.317670 10.667249 26 6 0 0.334631 6.521065 11.642176 27 6 0 -0.006394 7.050531 12.876480 28 6 0 0.270963 8.394682 13.152905 29 6 0 0.890060 9.199497 12.190649 30 6 0 1.225439 8.659664 10.957977 31 6 0 -0.079699 8.948472 14.433014 32 1 0 4.240155 5.626628 0.413498 33 1 0 6.002610 8.815468 2.436782 34 1 0 0.824406 6.471845 4.695383 35 1 0 -0.477010 10.448597 4.576547 36 1 0 3.686051 8.378495 6.689136 37 1 0 0.399293 4.753541 9.328244 38 1 0 0.125929 5.475445 11.443476 39 1 0 -0.481452 6.430883 13.628542 40 1 0 1.103124 10.239272 12.412108 41 1 0 1.704690 9.273137 10.204433 42 1 0 5.314121 8.155701 4.821088 43 1 0 5.575875 6.399890 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122065 0.000000 3 F 5.948759 5.275399 0.000000 4 O 2.827019 4.934061 4.195479 0.000000 5 H 3.702184 5.073090 4.277824 0.977930 0.000000 6 N 7.609701 7.033307 3.892795 4.849941 4.159659 7 N 5.593565 5.976947 3.879463 2.771675 1.973412 8 N 5.646103 6.184044 2.862964 2.969152 2.552048 9 N 2.567209 5.636046 5.387349 4.192601 5.145539 10 N 9.353633 11.747389 12.360920 11.736825 12.702563 11 C 6.846679 6.505650 4.324947 4.048405 3.204884 12 C 6.914543 6.812565 2.890985 4.276303 3.808556 13 C 4.691266 6.140984 2.742978 2.421537 2.515827 14 C 3.350537 4.912338 2.963059 1.379605 1.912135 15 C 3.671662 3.696574 2.422874 2.479937 2.917025 16 C 3.528520 2.338260 3.594809 2.807080 3.128774 17 C 4.628048 1.341141 3.982687 4.132826 4.346224 18 C 5.557213 2.407968 3.567730 5.048788 5.304169 19 C 5.759090 3.568192 2.346883 4.837984 5.071908 20 C 5.091407 4.064757 1.349692 3.787189 4.027861 21 C 2.868256 4.861959 3.276763 2.400160 3.206098 22 C 1.743937 5.000288 4.699222 2.898057 3.851237 23 C 1.714405 5.956623 7.080394 4.493685 5.400064 24 C 2.543601 6.140002 6.698584 4.927138 5.886536 25 C 3.989321 7.170783 7.764344 6.382783 7.345898 26 C 4.702002 8.073350 9.099630 7.342291 8.292088 27 C 6.078082 9.158676 10.152923 8.677727 9.634430 28 C 6.764620 9.436249 10.048111 9.152253 10.117569 29 C 6.301511 8.688716 8.864906 8.413098 9.369145 30 C 4.985030 7.536725 7.642631 7.028044 7.982734 31 C 8.198352 10.700428 11.314142 10.583361 11.548991 32 H 7.358984 6.765576 5.284492 4.628841 3.693245 33 H 7.415748 7.306732 2.672493 4.961339 4.648538 34 H 2.934996 2.589070 4.469954 2.438556 2.763218 35 H 6.161316 2.685848 4.499675 6.011726 6.319824 36 H 3.746358 5.606573 3.097208 3.329707 4.066619 37 H 2.445289 6.537955 8.108806 5.261947 6.110271 38 H 4.423423 8.101331 9.425842 7.190321 8.107817 39 H 6.776777 9.935883 11.167062 9.469450 10.413583 40 H 7.129246 9.155744 9.016893 9.036731 9.975722 41 H 4.920660 7.095836 6.719838 6.584383 7.511641 42 H 5.275679 6.510885 2.259381 3.356463 3.551138 43 H 4.719979 6.963452 3.799549 2.589455 2.717508 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618922 6.142592 0.000000 10 N 15.688862 14.233524 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192204 14.598066 13 C 3.609480 2.431647 1.454621 4.895384 12.339111 14 C 4.488134 2.870350 2.438682 3.775505 11.377075 15 C 4.924398 3.711824 3.270464 3.608103 10.991678 16 C 5.565816 4.207828 4.201845 4.021687 11.134760 17 C 6.147559 5.150028 5.129408 4.815622 11.372507 18 C 6.398105 5.809587 5.488327 5.079285 11.233205 19 C 5.606502 5.273229 4.685767 5.041362 11.463918 20 C 4.703036 4.188588 3.472965 4.541481 11.511485 21 C 5.780633 4.331206 3.757641 2.409538 9.954888 22 C 7.087863 5.393830 5.042955 1.300279 8.874971 23 C 9.193830 7.252281 7.176969 2.307884 7.766437 24 C 9.304449 7.564463 7.249337 1.377683 6.863678 25 C 10.632733 8.976961 8.576167 2.459519 5.388706 26 C 11.809119 10.034564 9.738485 3.740806 4.831559 27 C 13.044709 11.337146 10.974269 4.879435 3.508943 28 C 13.219840 11.685835 11.179298 5.072689 2.596043 29 C 12.190244 10.801962 10.192242 4.226142 3.509796 30 C 10.861609 9.427695 8.851501 2.840423 4.833351 31 C 14.582151 13.094845 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182813 33 H 2.152160 3.226364 2.129239 7.331994 14.510169 34 H 5.894982 4.214729 4.477256 4.116581 11.220709 35 H 7.441424 6.893996 6.567408 5.477803 10.938714 36 H 6.024825 4.877575 4.033137 2.565617 9.716584 37 H 10.052833 8.029281 8.069307 3.351046 7.730369 38 H 11.846873 9.943950 9.783194 4.094968 5.635285 39 H 13.955639 12.176031 11.877790 5.845013 3.487529 40 H 12.512564 11.281429 10.571940 4.860838 3.489038 41 H 10.084623 8.801811 8.125696 2.466593 5.652095 42 H 3.931539 3.305283 2.069538 4.941994 12.125113 43 H 4.147168 2.791324 2.085828 5.110490 12.428372 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621126 1.516426 0.000000 15 C 4.647904 4.124057 2.680293 1.557453 0.000000 16 C 5.049910 5.058947 3.892549 2.586948 1.483311 17 C 5.760104 5.748432 4.984270 3.820740 2.455871 18 C 6.313649 5.870156 5.296403 4.363824 2.818295 19 C 5.746445 4.919442 4.477553 3.860361 2.418093 20 C 4.810177 3.856822 3.151131 2.664017 1.473462 21 C 5.480399 4.792413 2.596564 1.471149 1.575847 22 C 6.615745 6.176485 3.879457 2.616818 2.673011 23 C 8.507635 8.405155 6.081003 4.784748 4.870115 24 C 8.801963 8.378533 6.031586 4.829488 4.729146 25 C 10.202450 9.648814 7.308522 6.184285 5.972969 26 C 11.285509 10.869164 8.485108 7.328249 7.194296 27 C 12.578948 12.061824 9.689609 8.579904 8.373460 28 C 12.890046 12.166686 9.868008 8.845866 8.517310 29 C 11.963997 11.098964 8.885347 7.934000 7.524292 30 C 10.598086 9.794282 7.557692 6.563157 6.189223 31 C 14.290102 13.506019 11.229964 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878592 5.415055 33 H 3.151653 1.080343 2.873780 4.066941 4.435999 34 H 5.147538 5.493068 4.171404 2.767515 2.225507 35 H 7.380578 6.918956 6.322497 5.350972 3.796151 36 H 5.950126 4.885924 2.759040 2.183465 2.210290 37 H 9.279432 9.328199 7.024297 5.724354 5.842016 38 H 11.210368 10.981389 8.581492 7.379698 7.365467 39 H 13.431308 13.001467 10.604257 9.474263 9.314100 40 H 12.396161 11.381497 9.273441 8.418416 7.926512 41 H 9.922811 8.983630 6.847474 5.938802 5.480179 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898656 3.169931 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730668 4.053868 3.626883 2.650189 22 C 3.092064 4.135612 4.650921 4.581426 3.877633 23 C 4.717872 5.570410 6.309115 6.613152 6.136974 24 C 4.832088 5.572791 6.002656 6.183072 5.778275 25 C 6.092425 6.659713 6.901211 7.105748 6.848084 26 C 7.170091 7.726136 8.081708 8.394977 8.155444 27 C 8.378347 8.831583 9.054291 9.368285 9.219861 28 C 8.653528 9.007902 9.004719 9.229048 9.165631 29 C 7.795564 8.123143 7.972068 8.082832 8.033426 30 C 6.481388 6.907558 6.852171 6.937589 6.791332 31 C 10.020880 10.304064 10.217794 10.446457 10.450537 32 H 5.575786 6.209421 6.889929 6.476510 5.649842 33 H 5.543310 6.148761 6.025330 4.906012 3.890996 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385978 4.370383 3.695235 2.727874 37 H 5.536805 6.331518 7.160067 7.571312 7.140289 38 H 7.223354 7.854065 8.393055 8.769641 8.466645 39 H 9.243777 9.698669 9.993607 10.365039 10.216815 40 H 8.290511 8.529868 8.197582 8.226348 8.252821 41 H 5.926678 6.327092 6.120568 6.070882 5.926300 42 H 4.311575 5.250156 5.265749 4.247096 2.947454 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230830 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003430 6.454741 8.788987 8.599171 9.773282 34 H 2.963986 3.065766 4.268611 4.684819 6.032766 35 H 4.862157 5.264423 6.676021 6.282079 6.995322 36 H 1.085500 2.131134 4.486129 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292937 4.840251 2.722843 2.734353 2.162113 39 H 8.228065 6.868844 5.068351 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038671 2.675805 2.146680 42 H 2.751551 4.143830 6.478746 6.199405 7.343641 43 H 3.082650 4.110012 6.087924 6.127013 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627513 12.754991 11.378657 33 H 11.051224 12.174170 12.159940 11.019236 9.770179 34 H 6.964211 8.243509 8.690988 7.976427 6.645859 35 H 8.124492 8.980936 8.850534 7.836049 6.842605 36 H 6.262161 7.326722 7.310499 6.225612 4.935247 37 H 2.912492 4.246260 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716925 9.742163 8.658652 7.391394 43 H 8.490034 9.705113 9.958723 9.056280 7.743269 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088237 5.542226 6.116179 0.000000 35 H 9.977884 7.926790 7.016493 4.185971 0.000000 36 H 8.629796 6.874841 4.862089 3.974842 5.106802 37 H 6.624618 9.746137 9.766712 4.959505 7.468613 38 H 4.587105 11.773280 11.261069 6.856927 8.500028 39 H 2.673357 14.056237 13.152369 9.028193 9.903568 40 H 2.673816 13.231935 11.204433 8.591800 7.996040 41 H 4.601124 10.751187 8.889206 6.242737 6.149359 42 H 11.050380 5.193887 2.567922 4.796740 6.233327 43 H 11.319859 4.805307 3.522068 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611045 2.251685 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548772 6.332365 4.958548 4.300514 0.000000 41 H 4.133217 4.785240 4.295367 4.958039 2.483773 42 H 2.487942 7.486300 8.829334 10.683395 8.927338 43 H 3.234458 6.967951 8.516896 10.571802 9.498299 41 42 43 41 H 0.000000 42 H 6.577010 0.000000 43 H 7.120509 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490378260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000013 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1944 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2256 2136. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000000278 -0.000000818 2 9 -0.000000251 0.000000666 0.000000449 3 9 -0.000000547 0.000001410 0.000000566 4 8 0.000000242 0.000000933 -0.000000873 5 1 0.000000065 0.000001288 -0.000000901 6 7 -0.000000459 0.000002822 -0.000000349 7 7 -0.000000073 0.000001990 -0.000000772 8 7 -0.000000358 0.000001915 -0.000000441 9 7 0.000000060 -0.000000577 -0.000000071 10 7 0.000000441 -0.000003611 0.000000875 11 6 -0.000000384 0.000002560 -0.000000593 12 6 -0.000000314 0.000002208 -0.000000171 13 6 -0.000000138 0.000001365 -0.000000430 14 6 -0.000000162 0.000000730 -0.000000343 15 6 -0.000000070 0.000000910 0.000000227 16 6 -0.000000241 0.000000727 0.000000022 17 6 -0.000000435 0.000000625 0.000000444 18 6 -0.000000525 0.000000803 0.000001026 19 6 -0.000000704 0.000000921 0.000001039 20 6 -0.000000564 0.000001020 0.000000618 21 6 -0.000000020 0.000000418 -0.000000202 22 6 0.000000145 -0.000000143 -0.000000156 23 6 0.000000597 -0.000000933 -0.000000712 24 6 0.000000317 -0.000001051 -0.000000209 25 6 0.000000376 -0.000001600 -0.000000003 26 6 0.000000585 -0.000002064 -0.000000292 27 6 0.000000566 -0.000002660 -0.000000026 28 6 0.000000418 -0.000002662 0.000000405 29 6 0.000000219 -0.000002143 0.000000650 30 6 0.000000194 -0.000001717 0.000000482 31 6 0.000000339 -0.000003156 0.000000851 32 1 -0.000000247 0.000002773 -0.000000918 33 1 -0.000000551 0.000002307 0.000000156 34 1 -0.000000009 0.000000590 -0.000000309 35 1 -0.000000645 0.000000414 0.000001313 36 1 -0.000000127 0.000000308 0.000000211 37 1 0.000000679 -0.000001188 -0.000000913 38 1 0.000000709 -0.000002016 -0.000000613 39 1 0.000000747 -0.000002943 -0.000000198 40 1 0.000000030 -0.000002234 0.000001102 41 1 0.000000009 -0.000001320 0.000000670 42 1 -0.000000294 0.000001311 -0.000000050 43 1 0.000000045 0.000001284 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000041 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 37 DE= -4.55D-13 DEPred=-5.37D-12 R= 8.46D-02 Trust test= 8.46D-02 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00199 0.00233 0.00937 0.01033 Eigenvalues --- 0.01280 0.01542 0.01577 0.01666 0.01809 Eigenvalues --- 0.01859 0.01862 0.01941 0.02031 0.02070 Eigenvalues --- 0.02101 0.02145 0.02149 0.02181 0.02189 Eigenvalues --- 0.02208 0.02212 0.02245 0.02320 0.02398 Eigenvalues --- 0.02491 0.02528 0.02578 0.02601 0.02848 Eigenvalues --- 0.02967 0.03279 0.03813 0.05087 0.05595 Eigenvalues --- 0.05909 0.06330 0.06564 0.07189 0.08080 Eigenvalues --- 0.08387 0.08679 0.09157 0.10304 0.12607 Eigenvalues --- 0.13264 0.14486 0.15718 0.15839 0.15966 Eigenvalues --- 0.16000 0.16002 0.16007 0.16015 0.16116 Eigenvalues --- 0.16502 0.16706 0.17948 0.20335 0.20927 Eigenvalues --- 0.21965 0.22317 0.22723 0.22899 0.23626 Eigenvalues --- 0.23861 0.24171 0.24519 0.24636 0.24980 Eigenvalues --- 0.25050 0.25531 0.26147 0.26710 0.28396 Eigenvalues --- 0.29690 0.30308 0.30851 0.31530 0.32818 Eigenvalues --- 0.33280 0.33591 0.34301 0.34623 0.34984 Eigenvalues --- 0.35051 0.35137 0.35292 0.35350 0.35396 Eigenvalues --- 0.35443 0.35518 0.35666 0.35763 0.35938 Eigenvalues --- 0.36041 0.36182 0.37406 0.39986 0.41981 Eigenvalues --- 0.42489 0.43313 0.44690 0.45789 0.46232 Eigenvalues --- 0.46496 0.47685 0.48427 0.48933 0.49365 Eigenvalues --- 0.50879 0.51309 0.51679 0.52183 0.53480 Eigenvalues --- 0.55010 0.55357 0.56969 0.58711 0.61223 Eigenvalues --- 0.64518 0.68033 1.29731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.95897527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49891396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94315 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 -0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 0.00000 0.00000 2.14189 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11828 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 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0.00001 -0.19978 D60 -2.55438 0.00000 0.00000 0.00001 0.00001 -2.55437 D61 2.32393 -0.00000 0.00000 -0.00001 -0.00001 2.32392 D62 -0.03066 0.00000 0.00000 -0.00000 -0.00000 -0.03067 D63 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D64 -0.20761 0.00000 0.00000 0.00000 0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 -0.00000 -0.00000 -0.02066 D66 2.91919 -0.00000 0.00000 -0.00000 -0.00000 2.91919 D67 -2.82813 -0.00000 0.00000 0.00000 0.00000 -2.82812 D68 0.52134 -0.00000 0.00000 0.00000 0.00000 0.52135 D69 0.51100 0.00000 0.00000 0.00000 0.00000 0.51100 D70 -2.42272 0.00000 0.00000 0.00000 0.00000 -2.42272 D71 -0.27566 -0.00000 0.00000 -0.00000 -0.00000 -0.27566 D72 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 D73 2.73402 -0.00000 0.00000 -0.00001 -0.00001 2.73402 D74 -0.25440 -0.00000 0.00000 -0.00000 -0.00000 -0.25441 D75 -0.12952 0.00000 0.00000 0.00005 0.00005 -0.12947 D76 2.99914 0.00000 0.00000 0.00005 0.00005 2.99919 D77 1.18852 0.00000 0.00000 0.00004 0.00004 1.18856 D78 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0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00001 0.00001 3.12876 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14040 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14131 D108 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.909791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606925 5.318232 7.278304 2 9 0 -1.117587 7.949386 3.830140 3 9 0 3.886702 9.618551 3.858107 4 8 0 3.104118 5.630755 4.900753 5 1 0 3.259490 5.388344 3.966171 6 7 0 5.281190 7.428730 0.957450 7 7 0 4.376771 6.028906 2.470941 8 7 0 4.959870 7.077846 3.090232 9 7 0 2.045576 7.545503 8.477226 10 7 0 -0.362233 9.394187 15.463624 11 6 0 4.592377 6.286041 1.193290 12 6 0 5.490395 7.901363 2.173691 13 6 0 4.932955 7.176700 4.541241 14 6 0 3.528718 6.933756 5.059549 15 6 0 2.414533 8.012820 4.918610 16 6 0 1.056055 7.523323 4.579281 17 6 0 0.112355 8.380443 4.146512 18 6 0 0.347030 9.811571 4.260806 19 6 0 1.636169 10.187593 4.203294 20 6 0 2.660922 9.352316 4.356354 21 6 0 3.059403 7.586244 6.291735 22 6 0 2.276136 6.926730 7.357097 23 6 0 0.976006 5.536080 8.857439 24 6 0 1.308936 6.770003 9.345541 25 6 0 0.949603 7.317663 10.667241 26 6 0 0.334607 6.521076 11.642156 27 6 0 -0.006458 7.050559 12.876440 28 6 0 0.270898 8.394712 13.152859 29 6 0 0.890037 9.199510 12.190614 30 6 0 1.225455 8.659659 10.957961 31 6 0 -0.079811 8.948523 14.432945 32 1 0 4.240029 5.626698 0.413454 33 1 0 6.002638 8.815447 2.436747 34 1 0 0.824427 6.471836 4.695426 35 1 0 -0.476979 10.448594 4.576712 36 1 0 3.686112 8.378467 6.689139 37 1 0 0.399397 4.753493 9.328275 38 1 0 0.125899 5.475456 11.443460 39 1 0 -0.481550 6.430924 13.628493 40 1 0 1.103098 10.239287 12.412068 41 1 0 1.704737 9.273120 10.204427 42 1 0 5.314149 8.155682 4.821053 43 1 0 5.575902 6.399870 4.964142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122087 0.000000 3 F 5.948771 5.275396 0.000000 4 O 2.827013 4.934071 4.195482 0.000000 5 H 3.702177 5.073090 4.277818 0.977931 0.000000 6 N 7.609706 7.033334 3.892778 4.849948 4.159669 7 N 5.593554 5.976925 3.879426 2.771670 1.973410 8 N 5.646099 6.184055 2.862954 2.969154 2.552054 9 N 2.567209 5.635967 5.387349 4.192604 5.145536 10 N 9.353633 11.747168 12.360898 11.736833 12.702562 11 C 6.846675 6.505642 4.324910 4.048406 3.204889 12 C 6.914548 6.812603 2.890990 4.276312 3.808567 13 C 4.691257 6.140991 2.742983 2.421537 2.515832 14 C 3.350534 4.912342 2.963063 1.379606 1.912134 15 C 3.671674 3.696574 2.422874 2.479936 2.917013 16 C 3.528542 2.338260 3.594807 2.807084 3.128764 17 C 4.628066 1.341142 3.982685 4.132833 4.346221 18 C 5.557223 2.407968 3.567730 5.048791 5.304165 19 C 5.759098 3.568191 2.346884 4.837985 5.071902 20 C 5.091418 4.064757 1.349691 3.787190 4.027853 21 C 2.868256 4.861951 3.276773 2.400160 3.206095 22 C 1.743937 5.000261 4.699229 2.898056 3.851233 23 C 1.714405 5.956586 7.080399 4.493683 5.400059 24 C 2.543601 6.139919 6.698585 4.927139 5.886533 25 C 3.989321 7.170655 7.764338 6.382787 7.345896 26 C 4.702002 8.073198 9.099624 7.342300 8.292091 27 C 6.078083 9.158496 10.152912 8.677737 9.634432 28 C 6.764620 9.436063 10.048096 9.152258 10.117567 29 C 6.301511 8.688549 8.864890 8.413099 9.369139 30 C 4.985030 7.536588 7.642620 7.028044 7.982727 31 C 8.198352 10.700221 11.314123 10.583368 11.548990 32 H 7.358978 6.765551 5.284446 4.628841 3.693246 33 H 7.415758 7.306792 2.672531 4.961351 4.648551 34 H 2.935024 2.589072 4.469950 2.438559 2.763205 35 H 6.161320 2.685850 4.499675 6.011725 6.319817 36 H 3.746354 5.606560 3.097223 3.329709 4.066620 37 H 2.445288 6.537924 8.108811 5.261944 6.110264 38 H 4.423424 8.101187 9.425840 7.190335 8.107826 39 H 6.776777 9.935692 11.167051 9.469463 10.413588 40 H 7.129246 9.155576 9.016874 9.036730 9.975713 41 H 4.920660 7.095725 6.719827 6.584378 7.511629 42 H 5.275672 6.510891 2.259393 3.356463 3.551142 43 H 4.719964 6.963458 3.799555 2.589453 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350482 0.000000 9 N 8.187177 6.618912 6.142598 0.000000 10 N 15.688860 14.233520 13.667152 7.617410 0.000000 11 C 1.354926 1.320983 2.088156 7.818449 15.422423 12 C 1.321511 2.198775 1.341523 7.192215 14.598085 13 C 3.609480 2.431649 1.454621 4.895401 12.339154 14 C 4.488137 2.870337 2.438681 3.775508 11.377082 15 C 4.924396 3.711789 3.270456 3.608083 10.991629 16 C 5.565822 4.207794 4.201844 4.021643 11.134657 17 C 6.147579 5.150000 5.129414 4.815552 11.372331 18 C 6.398127 5.809559 5.488332 5.079204 11.233005 19 C 5.606515 5.273199 4.685768 5.041303 11.463775 20 C 4.703035 4.188553 3.472958 4.541455 11.511415 21 C 5.780635 4.331192 3.757641 2.409539 9.954888 22 C 7.087866 5.393818 5.042956 1.300279 8.874971 23 C 9.193833 7.252271 7.176970 2.307883 7.766437 24 C 9.304450 7.564454 7.249343 1.377683 6.863678 25 C 10.632733 8.976954 8.576177 2.459519 5.388706 26 C 11.809126 10.034565 9.738504 3.740809 4.831560 27 C 13.044714 11.337146 10.974290 4.879437 3.508944 28 C 13.219839 11.685829 11.179313 5.072690 2.596043 29 C 12.190237 10.801949 10.192250 4.226140 3.509796 30 C 10.861602 9.427681 8.851505 2.840420 4.833351 31 C 14.582149 13.094840 12.552090 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574489 16.182781 33 H 2.152159 3.226364 2.129240 7.332017 14.510204 34 H 5.894986 4.214697 4.477253 4.116549 11.220623 35 H 7.441448 6.893969 6.567412 5.477702 10.938454 36 H 6.024826 4.877565 4.033138 2.565627 9.716603 37 H 10.052836 8.029272 8.069307 3.351046 7.730370 38 H 11.846886 9.943959 9.783218 4.094973 5.635285 39 H 13.955648 12.176036 11.877816 5.845015 3.487530 40 H 12.512552 11.281411 10.571945 4.860835 3.489038 41 H 10.084611 8.801789 8.125693 2.466587 5.652095 42 H 3.931536 3.305282 2.069538 4.942012 12.125160 43 H 4.147166 2.791340 2.085829 5.110522 12.428455 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481098 2.537945 0.000000 14 C 4.061878 3.621134 1.516426 0.000000 15 C 4.647879 4.124067 2.680290 1.557451 0.000000 16 C 5.049888 5.058967 3.892551 2.586950 1.483312 17 C 5.760089 5.748465 4.984274 3.820742 2.455871 18 C 6.313635 5.870191 5.296404 4.363823 2.818293 19 C 5.746425 4.919471 4.477553 3.860359 2.418091 20 C 4.810149 3.856837 3.151130 2.664017 1.473462 21 C 5.480390 4.792421 2.596565 1.471149 1.575848 22 C 6.615736 6.176493 3.879461 2.616819 2.673007 23 C 8.507629 8.405163 6.081008 4.784748 4.870111 24 C 8.801954 8.378544 6.031602 4.829491 4.729129 25 C 10.202440 9.648828 7.308546 6.184289 5.972940 26 C 11.285505 10.869184 8.485143 7.328258 7.194266 27 C 12.578941 12.061845 9.689647 8.579913 8.373423 28 C 12.890033 12.166703 9.868044 8.845872 8.517269 29 C 11.963977 11.098974 8.885374 7.934001 7.524252 30 C 10.598067 9.794290 7.557713 6.563157 6.189190 31 C 14.290088 13.506037 11.230004 10.244088 9.880277 32 H 1.080290 3.136232 4.463326 4.878582 5.415021 33 H 3.151653 1.080343 2.873779 4.066955 4.436029 34 H 5.147516 5.493082 4.171404 2.767516 2.225507 35 H 7.380566 6.918992 6.322495 5.350965 3.796147 36 H 5.950119 4.885932 2.759044 2.183467 2.210291 37 H 9.279426 9.328205 7.024299 5.724353 5.842014 38 H 11.210372 10.981414 8.581530 7.379711 7.365442 39 H 13.431306 13.001492 10.604301 9.474275 9.314062 40 H 12.396136 11.381503 9.273465 8.418414 7.926470 41 H 9.922786 8.983631 6.847484 5.938796 5.480148 42 H 4.144536 2.665383 1.087203 2.176637 2.904772 43 H 3.898666 3.169922 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730660 4.053852 3.626871 2.650188 22 C 3.092052 4.135588 4.650890 4.581404 3.877627 23 C 4.717858 5.570379 6.309079 6.613127 6.136968 24 C 4.832046 5.572721 6.002576 6.183017 5.778252 25 C 6.092362 6.659608 6.901092 7.105665 6.848045 26 C 7.170020 7.726015 8.081574 8.394884 8.155402 27 C 8.378263 8.831441 9.054132 9.368173 9.219809 28 C 8.653440 9.007753 9.004548 9.228927 9.165573 29 C 7.795483 8.123006 7.971909 8.082716 8.033369 30 C 6.481320 6.907444 6.852037 6.937492 6.791286 31 C 10.020783 10.303899 10.217605 10.446322 10.450472 32 H 5.575750 6.209390 6.889900 6.476476 5.649803 33 H 5.543349 6.148817 6.025392 4.906070 3.891039 34 H 1.082944 2.109771 3.401564 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161702 3.331187 36 H 3.478502 4.385965 4.370361 3.695217 2.727872 37 H 5.536795 6.331494 7.160037 7.571292 7.140285 38 H 7.223289 7.853953 8.392932 8.769558 8.466609 39 H 9.243689 9.698520 9.993441 10.364924 10.216762 40 H 8.290429 8.529729 8.197417 8.226226 8.252761 41 H 5.926621 6.326996 6.120451 6.070795 5.926257 42 H 4.311577 5.250160 5.265749 4.247096 2.947455 43 H 4.673251 5.868690 6.282952 5.517901 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721845 3.022624 2.507134 1.401154 27 C 7.283187 5.974004 4.405820 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488880 5.518123 4.953601 3.764627 2.421892 30 C 5.127305 4.131972 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307764 7.332199 9.053339 9.469986 10.900753 33 H 5.003448 6.454759 8.789002 8.599192 9.773307 34 H 2.963988 3.065760 4.268603 4.684786 6.032716 35 H 4.862134 5.264382 6.675971 6.281978 6.995170 36 H 1.085500 2.131136 4.486131 3.910830 4.943590 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292944 4.840256 2.722840 2.734354 2.162113 39 H 8.228070 6.868847 5.068349 4.654513 3.406394 40 H 6.951564 6.156442 5.896753 4.634855 3.406445 41 H 4.470999 3.733541 4.038674 2.675805 2.146680 42 H 2.751553 4.143835 6.478751 6.199422 7.343667 43 H 3.082653 4.110021 6.087934 6.127043 7.400697 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922080 13.243341 13.627485 12.754958 11.378627 33 H 11.051256 12.174205 12.159971 11.019261 9.770201 34 H 6.964151 8.243439 8.690915 7.976362 6.645806 35 H 8.124319 8.980731 8.850313 7.835844 6.842434 36 H 6.262177 7.326740 7.310515 6.225623 4.935255 37 H 2.912489 4.246258 5.282275 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602047 9.716966 9.742202 8.658682 7.391417 43 H 8.490096 9.705185 9.958792 9.056336 7.743313 31 32 33 34 35 31 C 0.000000 32 H 15.041333 0.000000 33 H 13.450749 4.167568 0.000000 34 H 10.088156 5.542191 6.116209 0.000000 35 H 9.977639 7.926763 7.016556 4.185971 0.000000 36 H 8.629813 6.874830 4.862106 3.974843 5.106770 37 H 6.624619 9.746126 9.766726 4.959500 7.468571 38 H 4.587105 11.773274 11.261104 6.856870 8.499870 39 H 2.673358 14.056221 13.152407 9.028119 9.903354 40 H 2.673816 13.231895 11.204456 8.591734 7.995827 41 H 4.601124 10.751151 8.889222 6.242694 6.149211 42 H 11.050424 5.193884 2.567922 4.796742 6.233323 43 H 11.319937 4.805321 3.522050 4.759611 7.292437 36 37 38 39 40 36 H 0.000000 37 H 5.559494 0.000000 38 H 6.611063 2.251675 0.000000 39 H 8.325681 4.699119 2.460951 0.000000 40 H 6.548780 6.332370 4.958549 4.300515 0.000000 41 H 4.133219 4.785246 4.295367 4.958039 2.483773 42 H 2.487947 7.486303 8.829373 10.683441 8.927365 43 H 3.234465 6.967956 8.516962 10.571881 9.498352 41 42 43 41 H 0.000000 42 H 6.577023 0.000000 43 H 7.120539 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267997 0.0637223 0.0618063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5518769607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000100 -0.000059 0.000041 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2778 1327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000000381 -0.000000827 2 9 -0.000000224 0.000000688 0.000000390 3 9 -0.000000513 0.000001483 0.000000551 4 8 0.000000345 0.000001081 -0.000001023 5 1 0.000000074 0.000001307 -0.000000843 6 7 -0.000000497 0.000002887 -0.000000263 7 7 -0.000000075 0.000001909 -0.000001031 8 7 -0.000000244 0.000002131 -0.000000014 9 7 0.000000098 -0.000000625 -0.000000127 10 7 0.000000556 -0.000003648 0.000000974 11 6 -0.000000236 0.000002391 -0.000000550 12 6 -0.000000473 0.000002149 -0.000000524 13 6 -0.000000229 0.000001398 -0.000000507 14 6 -0.000000217 0.000000397 -0.000000266 15 6 -0.000000075 0.000001142 0.000000459 16 6 -0.000000265 0.000000776 0.000000160 17 6 -0.000000516 0.000000205 0.000000525 18 6 -0.000000379 0.000001039 0.000000896 19 6 -0.000000534 0.000000982 0.000000904 20 6 -0.000000776 0.000000911 0.000000777 21 6 0.000000092 0.000000466 -0.000000545 22 6 -0.000000057 -0.000000070 -0.000000012 23 6 0.000000587 -0.000000848 -0.000000949 24 6 0.000000313 -0.000001013 -0.000000104 25 6 0.000000295 -0.000001580 -0.000000016 26 6 0.000000621 -0.000002031 -0.000000412 27 6 0.000000567 -0.000002440 0.000000113 28 6 0.000000420 -0.000002666 0.000000429 29 6 0.000000171 -0.000002189 0.000000741 30 6 0.000000114 -0.000001793 0.000000482 31 6 0.000000309 -0.000003231 0.000000688 32 1 -0.000000201 0.000002745 -0.000000909 33 1 -0.000000576 0.000002337 0.000000231 34 1 -0.000000010 0.000000637 -0.000000292 35 1 -0.000000739 0.000000422 0.000001267 36 1 -0.000000060 0.000000262 0.000000286 37 1 0.000000700 -0.000001168 -0.000000851 38 1 0.000000755 -0.000002031 -0.000000613 39 1 0.000000792 -0.000002925 -0.000000184 40 1 0.000000044 -0.000002300 0.000001124 41 1 0.000000036 -0.000001333 0.000000612 42 1 -0.000000367 0.000001314 -0.000000006 43 1 0.000000125 0.000001211 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003648 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000106 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 38 DE= 2.32D-11 DEPred=-2.91D-11 R=-7.97D-01 Trust test=-7.97D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00213 0.00301 0.00916 0.00988 Eigenvalues --- 0.01278 0.01549 0.01581 0.01667 0.01811 Eigenvalues --- 0.01838 0.01864 0.01949 0.02034 0.02074 Eigenvalues --- 0.02101 0.02145 0.02150 0.02181 0.02188 Eigenvalues --- 0.02208 0.02211 0.02236 0.02314 0.02409 Eigenvalues --- 0.02487 0.02531 0.02569 0.02601 0.02846 Eigenvalues --- 0.03167 0.03300 0.03817 0.05112 0.05580 Eigenvalues --- 0.05908 0.06367 0.06626 0.07217 0.08098 Eigenvalues --- 0.08374 0.08770 0.09175 0.10364 0.12540 Eigenvalues --- 0.13300 0.14756 0.15643 0.15822 0.15962 Eigenvalues --- 0.15999 0.16001 0.16007 0.16020 0.16125 Eigenvalues --- 0.16542 0.16634 0.17922 0.20385 0.20943 Eigenvalues --- 0.21980 0.22423 0.22742 0.22892 0.23649 Eigenvalues --- 0.23861 0.24150 0.24557 0.24633 0.24979 Eigenvalues --- 0.25059 0.25532 0.26177 0.26663 0.28452 Eigenvalues --- 0.29609 0.30192 0.30718 0.31482 0.32975 Eigenvalues --- 0.33239 0.33604 0.34317 0.34666 0.34994 Eigenvalues --- 0.35071 0.35150 0.35296 0.35356 0.35395 Eigenvalues --- 0.35444 0.35519 0.35668 0.35731 0.35934 Eigenvalues --- 0.36059 0.36156 0.37563 0.39929 0.42016 Eigenvalues --- 0.42497 0.43538 0.44686 0.45786 0.46189 Eigenvalues --- 0.46505 0.47651 0.48384 0.48677 0.49426 Eigenvalues --- 0.50572 0.51116 0.51752 0.52095 0.53331 Eigenvalues --- 0.54862 0.55314 0.56900 0.58686 0.61276 Eigenvalues --- 0.64559 0.67718 1.29756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.18728603D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93662476D-03 Quartic linear search produced a step of -0.61832. Iteration 1 RMS(Cart)= 0.00004462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 0.00000 2.18807 R16 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94315 0.00000 0.00000 -0.00000 0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 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2.09697 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14189 -0.00000 -0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 0.00000 1.88750 A17 1.90353 -0.00000 -0.00000 0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 -0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 -0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 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3.13501 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 -0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12876 -0.00000 -0.00000 -0.00000 -0.00001 3.12875 D100 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.464684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606857 5.318262 7.278283 2 9 0 -1.117587 7.949382 3.830058 3 9 0 3.886700 9.618555 3.858105 4 8 0 3.104100 5.630766 4.900756 5 1 0 3.259491 5.388347 3.966179 6 7 0 5.281235 7.428709 0.957477 7 7 0 4.376808 6.028888 2.470966 8 7 0 4.959882 7.077843 3.090257 9 7 0 2.045544 7.545517 8.477222 10 7 0 -0.362129 9.394140 15.463682 11 6 0 4.592434 6.286012 1.193317 12 6 0 5.490411 7.901357 2.173717 13 6 0 4.932942 7.176709 4.541264 14 6 0 3.528697 6.933766 5.059552 15 6 0 2.414513 8.012831 4.918594 16 6 0 1.056041 7.523330 4.579247 17 6 0 0.112349 8.380444 4.146450 18 6 0 0.347020 9.811574 4.260731 19 6 0 1.636159 10.187597 4.203241 20 6 0 2.660910 9.352323 4.356331 21 6 0 3.059366 7.586261 6.291728 22 6 0 2.276091 6.926750 7.357087 23 6 0 0.975948 5.536105 8.857423 24 6 0 1.308900 6.770019 9.345535 25 6 0 0.949590 7.317668 10.667245 26 6 0 0.334629 6.521067 11.642171 27 6 0 -0.006409 7.050538 12.876468 28 6 0 0.270940 8.394692 13.152889 29 6 0 0.890044 9.199504 12.190633 30 6 0 1.225435 8.659664 10.957967 31 6 0 -0.079736 8.948489 14.432990 32 1 0 4.240109 5.626656 0.413481 33 1 0 6.002637 8.815451 2.436773 34 1 0 0.824411 6.471844 4.695398 35 1 0 -0.476997 10.448599 4.576612 36 1 0 3.686072 8.378484 6.689137 37 1 0 0.399331 4.753523 9.328255 38 1 0 0.125931 5.475445 11.443475 39 1 0 -0.481473 6.430893 13.628530 40 1 0 1.103101 10.239281 12.412088 41 1 0 1.704691 9.273135 10.204425 42 1 0 5.314129 8.155695 4.821076 43 1 0 5.575883 6.399883 4.964181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948766 5.275397 0.000000 4 O 2.827017 4.934066 4.195480 0.000000 5 H 3.702181 5.073089 4.277819 0.977930 0.000000 6 N 7.609706 7.033331 3.892788 4.849945 4.159665 7 N 5.593560 5.976939 3.879442 2.771672 1.973411 8 N 5.646101 6.184053 2.862958 2.969153 2.552051 9 N 2.567210 5.636012 5.387353 4.192603 5.145538 10 N 9.353633 11.747308 12.360919 11.736828 12.702563 11 C 6.846679 6.505654 4.324928 4.048406 3.204887 12 C 6.914547 6.812592 2.890990 4.276308 3.808562 13 C 4.691262 6.140988 2.742980 2.421537 2.515830 14 C 3.350536 4.912339 2.963061 1.379605 1.912134 15 C 3.671667 3.696575 2.422874 2.479937 2.917019 16 C 3.528529 2.338260 3.594807 2.807083 3.128769 17 C 4.628055 1.341141 3.982686 4.132830 4.346222 18 C 5.557217 2.407968 3.567730 5.048790 5.304167 19 C 5.759094 3.568191 2.346883 4.837984 5.071903 20 C 5.091412 4.064757 1.349692 3.787190 4.027856 21 C 2.868256 4.861955 3.276770 2.400160 3.206097 22 C 1.743937 5.000275 4.699228 2.898057 3.851236 23 C 1.714405 5.956609 7.080399 4.493685 5.400062 24 C 2.543601 6.139968 6.698589 4.927139 5.886535 25 C 3.989321 7.170732 7.764347 6.382785 7.345897 26 C 4.702002 8.073296 9.099633 7.342294 8.292088 27 C 6.078083 9.158612 10.152925 8.677731 9.634430 28 C 6.764620 9.436179 10.048112 9.152255 10.117568 29 C 6.301511 8.688647 8.864907 8.413099 9.369143 30 C 4.985030 7.536666 7.642633 7.028045 7.982732 31 C 8.198352 10.700351 11.314141 10.583364 11.548991 32 H 7.358983 6.765572 5.284467 4.628841 3.693246 33 H 7.415755 7.306771 2.672518 4.961346 4.648545 34 H 2.935007 2.589071 4.469951 2.438558 2.763212 35 H 6.161317 2.685849 4.499675 6.011726 6.319820 36 H 3.746356 5.606567 3.097220 3.329708 4.066619 37 H 2.445289 6.537944 8.108811 5.261946 6.110268 38 H 4.423423 8.101284 9.425846 7.190326 8.107820 39 H 6.776777 9.935818 11.167064 9.469455 10.413584 40 H 7.129246 9.155672 9.016892 9.036732 9.975719 41 H 4.920660 7.095782 6.719839 6.584383 7.511637 42 H 5.275675 6.510886 2.259386 3.356463 3.551140 43 H 4.719972 6.963456 3.799552 2.589455 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618917 6.142595 0.000000 10 N 15.688865 14.233521 13.667139 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818456 15.422434 12 C 1.321511 2.198775 1.341523 7.192211 14.598075 13 C 3.609480 2.431648 1.454621 4.895390 12.339124 14 C 4.488137 2.870343 2.438682 3.775506 11.377078 15 C 4.924403 3.711808 3.270462 3.608095 10.991662 16 C 5.565827 4.207814 4.201847 4.021668 11.134724 17 C 6.147579 5.150017 5.129414 4.815592 11.372443 18 C 6.398126 5.809575 5.488332 5.079251 11.233132 19 C 5.606516 5.273214 4.685769 5.041338 11.463868 20 C 4.703042 4.188571 3.472963 4.541472 11.511463 21 C 5.780637 4.331199 3.757641 2.409539 9.954888 22 C 7.087867 5.393825 5.042955 1.300279 8.874971 23 C 9.193834 7.252276 7.176969 2.307883 7.766437 24 C 9.304452 7.564458 7.249339 1.377683 6.863678 25 C 10.632736 8.976957 8.576170 2.459519 5.388706 26 C 11.809124 10.034563 9.738490 3.740807 4.831560 27 C 13.044714 11.337144 10.974276 4.879436 3.508943 28 C 13.219843 11.685831 11.179303 5.072690 2.596043 29 C 12.190245 10.801956 10.192245 4.226142 3.509796 30 C 10.861610 9.427689 8.851503 2.840423 4.833351 31 C 14.582154 13.094842 12.552078 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574500 16.182802 33 H 2.152160 3.226364 2.129239 7.332007 14.510186 34 H 5.894992 4.214716 4.477257 4.116568 11.220679 35 H 7.441446 6.893984 6.567412 5.477760 10.938619 36 H 6.024828 4.877569 4.033137 2.565621 9.716591 37 H 10.052837 8.029277 8.069307 3.351046 7.730370 38 H 11.846880 9.943951 9.783200 4.094969 5.635285 39 H 13.955645 12.176031 11.877798 5.845013 3.487529 40 H 12.512563 11.281422 10.571943 4.860837 3.489038 41 H 10.084623 8.801802 8.125697 2.466591 5.652095 42 H 3.931538 3.305282 2.069538 4.942000 12.125128 43 H 4.147165 2.791333 2.085828 5.110501 12.428398 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061883 3.621132 1.516426 0.000000 15 C 4.647896 4.124067 2.680291 1.557452 0.000000 16 C 5.049906 5.058964 3.892550 2.586949 1.483312 17 C 5.760104 5.748456 4.984272 3.820741 2.455871 18 C 6.313648 5.870181 5.296403 4.363824 2.818295 19 C 5.746439 4.919463 4.477553 3.860360 2.418092 20 C 4.810166 3.856835 3.151130 2.664017 1.473462 21 C 5.480396 4.792419 2.596564 1.471149 1.575847 22 C 6.615742 6.176491 3.879458 2.616818 2.673009 23 C 8.507634 8.405160 6.081004 4.784747 4.870114 24 C 8.801960 8.378540 6.031591 4.829489 4.729140 25 C 10.202447 9.648822 7.308529 6.184286 5.972959 26 C 11.285508 10.869173 8.485118 7.328251 7.194287 27 C 12.578946 12.061833 9.689620 8.579907 8.373448 28 C 12.890042 12.166695 9.868020 8.845868 8.517295 29 C 11.963991 11.098972 8.885357 7.934001 7.524277 30 C 10.598079 9.794289 7.557700 6.563158 6.189210 31 C 14.290098 13.506029 11.229977 10.244084 9.880307 32 H 1.080290 3.136232 4.463326 4.878588 5.415042 33 H 3.151653 1.080343 2.873779 4.066950 4.436019 34 H 5.147533 5.493081 4.171405 2.767515 2.225507 35 H 7.380579 6.918982 6.322496 5.350969 3.796149 36 H 5.950123 4.885930 2.759040 2.183466 2.210291 37 H 9.279431 9.328203 7.024297 5.724353 5.842017 38 H 11.210370 10.981398 8.581501 7.379701 7.365460 39 H 13.431308 13.001477 10.604269 9.474267 9.314088 40 H 12.396153 11.381504 9.273451 8.418416 7.926495 41 H 9.922803 8.983636 6.847480 5.938801 5.480165 42 H 4.144537 2.665384 1.087203 2.176636 2.904770 43 H 3.898661 3.169925 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730664 4.053861 3.626878 2.650189 22 C 3.092058 4.135601 4.650908 4.581416 3.877631 23 C 4.717867 5.570398 6.309102 6.613143 6.136974 24 C 4.832071 5.572763 6.002624 6.183051 5.778268 25 C 6.092401 6.659672 6.901165 7.105718 6.848071 26 C 7.170067 7.726094 8.081661 8.394945 8.155432 27 C 8.378318 8.831533 9.054235 9.368247 9.219846 28 C 8.653496 9.007846 9.004655 9.229005 9.165612 29 C 7.795531 8.123087 7.972004 8.082787 8.033406 30 C 6.481360 6.907510 6.852115 6.937550 6.791316 31 C 10.020845 10.304003 10.217725 10.446409 10.450517 32 H 5.575775 6.209413 6.889921 6.476497 5.649826 33 H 5.543336 6.148798 6.025370 4.906049 3.891024 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385973 4.370375 3.695229 2.727875 37 H 5.536802 6.331510 7.160057 7.571306 7.140290 38 H 7.223335 7.854029 8.393015 8.769615 8.466635 39 H 9.243749 9.698619 9.993551 10.365002 10.216800 40 H 8.290477 8.529809 8.197513 8.226299 8.252799 41 H 5.926651 6.327046 6.120513 6.070844 5.926283 42 H 4.311575 5.250156 5.265747 4.247094 2.947452 43 H 4.673252 5.868689 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127307 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307773 7.332208 9.053347 9.469997 10.900767 33 H 5.003442 6.454752 8.788996 8.599183 9.773295 34 H 2.963987 3.065762 4.268609 4.684806 6.032747 35 H 4.862146 5.264404 6.676001 6.282038 6.995263 36 H 1.085500 2.131134 4.486129 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896751 4.634855 3.406445 41 H 4.471004 3.733544 4.038672 2.675805 2.146679 42 H 2.751550 4.143830 6.478746 6.199410 7.343649 43 H 3.082650 4.110014 6.087926 6.127022 7.400665 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922090 13.243354 13.627503 12.754979 11.378646 33 H 11.051238 12.174186 12.159955 11.019251 9.770193 34 H 6.964191 8.243486 8.690962 7.976401 6.645837 35 H 8.124431 8.980863 8.850450 7.835966 6.842533 36 H 6.262165 7.326727 7.310504 6.225617 4.935251 37 H 2.912491 4.246260 5.282274 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602021 9.716936 9.742175 8.658662 7.391403 43 H 8.490052 9.705134 9.958745 9.056300 7.743286 31 32 33 34 35 31 C 0.000000 32 H 15.041352 0.000000 33 H 13.450732 4.167569 0.000000 34 H 10.088208 5.542216 6.116200 0.000000 35 H 9.977793 7.926783 7.016533 4.185971 0.000000 36 H 8.629802 6.874836 4.862100 3.974842 5.106788 37 H 6.624618 9.746134 9.766720 4.959504 7.468598 38 H 4.587105 11.773279 11.261083 6.856910 8.499976 39 H 2.673357 14.056232 13.152384 9.028170 9.903494 40 H 2.673816 13.231920 11.204448 8.591772 7.995950 41 H 4.601125 10.751173 8.889219 6.242715 6.149289 42 H 11.050394 5.193885 2.567922 4.796740 6.233323 43 H 11.319884 4.805314 3.522056 4.759612 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611049 2.251682 0.000000 39 H 8.325666 4.699122 2.460952 0.000000 40 H 6.548777 6.332366 4.958548 4.300514 0.000000 41 H 4.133221 4.785241 4.295367 4.958039 2.483773 42 H 2.487942 7.486299 8.829343 10.683407 8.927349 43 H 3.234458 6.967951 8.516913 10.571824 9.498319 41 42 43 41 H 0.000000 42 H 6.577017 0.000000 43 H 7.120523 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267973 0.0637221 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5499319439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000084 -0.000049 0.000034 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. B after Tr= -0.000070 0.000041 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2867 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1797 1754. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 -0.000000198 -0.000000828 2 9 -0.000000332 0.000000638 0.000000395 3 9 -0.000000564 0.000001438 0.000000620 4 8 0.000000187 0.000001007 -0.000000839 5 1 0.000000126 0.000001262 -0.000000919 6 7 -0.000000459 0.000002745 -0.000000258 7 7 -0.000000053 0.000001925 -0.000000836 8 7 -0.000000291 0.000001976 -0.000000354 9 7 0.000000206 -0.000000632 -0.000000084 10 7 0.000000471 -0.000003629 0.000000942 11 6 -0.000000264 0.000002541 -0.000000663 12 6 -0.000000467 0.000002310 -0.000000289 13 6 -0.000000195 0.000001356 -0.000000389 14 6 -0.000000140 0.000000721 -0.000000336 15 6 -0.000000179 0.000000988 0.000000266 16 6 -0.000000176 0.000000710 0.000000100 17 6 -0.000000338 0.000000604 0.000000480 18 6 -0.000000568 0.000000776 0.000000966 19 6 -0.000000615 0.000000953 0.000001004 20 6 -0.000000569 0.000000925 0.000000640 21 6 -0.000000028 0.000000395 -0.000000235 22 6 0.000000128 -0.000000120 -0.000000208 23 6 0.000000506 -0.000000945 -0.000000741 24 6 0.000000316 -0.000001068 -0.000000181 25 6 0.000000348 -0.000001597 -0.000000012 26 6 0.000000571 -0.000002087 -0.000000217 27 6 0.000000632 -0.000002467 0.000000046 28 6 0.000000402 -0.000002615 0.000000539 29 6 0.000000126 -0.000002257 0.000000793 30 6 0.000000140 -0.000001631 0.000000509 31 6 0.000000427 -0.000003275 0.000000484 32 1 -0.000000211 0.000002760 -0.000000902 33 1 -0.000000588 0.000002310 0.000000158 34 1 -0.000000012 0.000000629 -0.000000293 35 1 -0.000000673 0.000000448 0.000001283 36 1 -0.000000141 0.000000287 0.000000192 37 1 0.000000648 -0.000001189 -0.000000903 38 1 0.000000731 -0.000002042 -0.000000624 39 1 0.000000791 -0.000002952 -0.000000224 40 1 0.000000026 -0.000002260 0.000001069 41 1 -0.000000007 -0.000001310 0.000000640 42 1 -0.000000283 0.000001301 -0.000000055 43 1 0.000000045 0.000001270 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000056 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 39 DE= -7.23D-11 DEPred=-5.46D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00200 0.00239 0.00354 0.00931 0.01026 Eigenvalues --- 0.01293 0.01548 0.01586 0.01671 0.01812 Eigenvalues --- 0.01842 0.01863 0.01951 0.02034 0.02076 Eigenvalues --- 0.02101 0.02145 0.02151 0.02182 0.02187 Eigenvalues --- 0.02208 0.02212 0.02252 0.02326 0.02408 Eigenvalues --- 0.02488 0.02533 0.02574 0.02600 0.02874 Eigenvalues --- 0.03119 0.03312 0.03799 0.05139 0.05580 Eigenvalues --- 0.05910 0.06354 0.06632 0.07237 0.08125 Eigenvalues --- 0.08410 0.08662 0.09175 0.10398 0.12606 Eigenvalues --- 0.13319 0.14829 0.15717 0.15839 0.15966 Eigenvalues --- 0.15999 0.16001 0.16007 0.16020 0.16126 Eigenvalues --- 0.16548 0.16676 0.17926 0.20401 0.20991 Eigenvalues --- 0.21989 0.22450 0.22757 0.22909 0.23691 Eigenvalues --- 0.23872 0.24185 0.24554 0.24655 0.24977 Eigenvalues --- 0.25074 0.25548 0.26171 0.26733 0.28426 Eigenvalues --- 0.29676 0.30288 0.30956 0.31519 0.32937 Eigenvalues --- 0.33189 0.33506 0.34318 0.34665 0.34994 Eigenvalues --- 0.35078 0.35162 0.35296 0.35354 0.35396 Eigenvalues --- 0.35443 0.35524 0.35670 0.35743 0.35928 Eigenvalues --- 0.36058 0.36173 0.37514 0.40013 0.42035 Eigenvalues --- 0.42497 0.43808 0.44758 0.45784 0.46234 Eigenvalues --- 0.46499 0.47684 0.48343 0.48935 0.49412 Eigenvalues --- 0.50775 0.51244 0.51776 0.52214 0.53531 Eigenvalues --- 0.54912 0.55543 0.56923 0.58720 0.61429 Eigenvalues --- 0.64557 0.67493 1.29746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.08762813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00216501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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-2.03625 D59 -0.19978 0.00000 0.00000 -0.00000 -0.00000 -0.19979 D60 -2.55438 -0.00000 0.00000 -0.00001 -0.00001 -2.55438 D61 2.32393 0.00000 0.00000 0.00000 0.00000 2.32393 D62 -0.03066 0.00000 0.00000 0.00000 0.00000 -0.03066 D63 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D64 -0.20761 -0.00000 0.00000 -0.00000 -0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 0.00000 0.00000 -0.02066 D66 2.91919 0.00000 0.00000 0.00000 0.00000 2.91919 D67 -2.82812 0.00000 0.00000 -0.00000 -0.00000 -2.82812 D68 0.52135 0.00000 0.00000 -0.00000 -0.00000 0.52134 D69 0.51100 -0.00000 0.00000 -0.00000 -0.00000 0.51100 D70 -2.42272 -0.00000 0.00000 -0.00000 -0.00000 -2.42272 D71 -0.27566 0.00000 0.00000 0.00000 0.00000 -0.27566 D72 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 D73 2.73402 -0.00000 0.00000 -0.00000 -0.00000 2.73402 D74 -0.25440 -0.00000 0.00000 0.00000 0.00000 -0.25440 D75 -0.12950 -0.00000 0.00000 -0.00003 -0.00003 -0.12953 D76 2.99916 -0.00000 0.00000 -0.00003 -0.00003 2.99913 D77 1.18854 -0.00000 0.00000 -0.00002 -0.00002 1.18851 D78 -1.96599 -0.00000 0.00000 -0.00003 -0.00003 -1.96601 D79 -2.74431 0.00000 0.00000 -0.00002 -0.00002 -2.74433 D80 0.38435 -0.00000 0.00000 -0.00002 -0.00002 0.38433 D81 0.01034 0.00000 0.00000 0.00000 0.00000 0.01034 D82 -3.13917 0.00000 0.00000 0.00001 0.00001 -3.13917 D83 -3.12632 -0.00000 0.00000 0.00000 0.00000 -3.12632 D84 0.00735 0.00000 0.00000 0.00001 0.00001 0.00735 D85 -3.01464 0.00000 0.00000 0.00004 0.00004 -3.01460 D86 0.12781 0.00000 0.00000 0.00004 0.00004 0.12785 D87 0.13521 0.00000 0.00000 0.00004 0.00004 0.13525 D88 -3.00553 0.00000 0.00000 0.00004 0.00004 -3.00549 D89 -3.13349 -0.00000 0.00000 -0.00000 -0.00000 -3.13349 D90 0.01733 -0.00000 0.00000 0.00000 0.00000 0.01733 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12511 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.737014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606786 5.318294 7.278260 2 9 0 -1.117586 7.949384 3.829979 3 9 0 3.886699 9.618558 3.858103 4 8 0 3.104079 5.630776 4.900758 5 1 0 3.259490 5.388350 3.966186 6 7 0 5.281280 7.428686 0.957504 7 7 0 4.376845 6.028868 2.470992 8 7 0 4.959893 7.077838 3.090282 9 7 0 2.045516 7.545530 8.477219 10 7 0 -0.362032 9.394095 15.463737 11 6 0 4.592490 6.285982 1.193344 12 6 0 5.490428 7.901349 2.173743 13 6 0 4.932928 7.176717 4.541288 14 6 0 3.528675 6.933776 5.059554 15 6 0 2.414494 8.012843 4.918579 16 6 0 1.056027 7.523340 4.579213 17 6 0 0.112343 8.380449 4.146389 18 6 0 0.347012 9.811581 4.260659 19 6 0 1.636152 10.187603 4.203190 20 6 0 2.660901 9.352330 4.356308 21 6 0 3.059329 7.586278 6.291721 22 6 0 2.276045 6.926770 7.357076 23 6 0 0.975890 5.536130 8.857406 24 6 0 1.308866 6.770033 9.345529 25 6 0 0.949579 7.317671 10.667250 26 6 0 0.334660 6.521055 11.642190 27 6 0 -0.006352 7.050515 12.876500 28 6 0 0.270981 8.394672 13.152918 29 6 0 0.890042 9.199499 12.190648 30 6 0 1.225409 8.659672 10.957970 31 6 0 -0.079665 8.948455 14.433034 32 1 0 4.240189 5.626612 0.413508 33 1 0 6.002637 8.815453 2.436799 34 1 0 0.824394 6.471855 4.695370 35 1 0 -0.477012 10.448609 4.576517 36 1 0 3.686033 8.378500 6.689135 37 1 0 0.399261 4.753554 9.328234 38 1 0 0.125980 5.475429 11.443496 39 1 0 -0.481381 6.430857 13.628573 40 1 0 1.103088 10.239279 12.412102 41 1 0 1.704633 9.273154 10.204417 42 1 0 5.314108 8.155705 4.821098 43 1 0 5.575864 6.399895 4.964222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122058 0.000000 3 F 5.948761 5.275396 0.000000 4 O 2.827021 4.934062 4.195478 0.000000 5 H 3.702185 5.073090 4.277819 0.977930 0.000000 6 N 7.609706 7.033330 3.892798 4.849942 4.159660 7 N 5.593566 5.976956 3.879458 2.771674 1.973411 8 N 5.646104 6.184052 2.862962 2.969151 2.552048 9 N 2.567210 5.636058 5.387359 4.192602 5.145539 10 N 9.353633 11.747442 12.360941 11.736824 12.702563 11 C 6.846682 6.505668 4.324945 4.048405 3.204885 12 C 6.914547 6.812583 2.890990 4.276305 3.808557 13 C 4.691266 6.140985 2.742978 2.421537 2.515829 14 C 3.350537 4.912337 2.963060 1.379604 1.912135 15 C 3.671660 3.696575 2.422874 2.479938 2.917026 16 C 3.528515 2.338260 3.594808 2.807081 3.128775 17 C 4.628042 1.341141 3.982685 4.132827 4.346224 18 C 5.557209 2.407968 3.567729 5.048789 5.304170 19 C 5.759087 3.568191 2.346882 4.837983 5.071905 20 C 5.091406 4.064756 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276767 2.400161 3.206099 22 C 1.743937 5.000289 4.699228 2.898058 3.851238 23 C 1.714405 5.956632 7.080400 4.493686 5.400065 24 C 2.543601 6.140019 6.698594 4.927138 5.886537 25 C 3.989321 7.170810 7.764357 6.382783 7.345899 26 C 4.702002 8.073400 9.099644 7.342287 8.292086 27 C 6.078083 9.158731 10.152939 8.677724 9.634428 28 C 6.764620 9.436291 10.048129 9.152252 10.117569 29 C 6.301510 8.688737 8.864924 8.413099 9.369147 30 C 4.985030 7.536736 7.642647 7.028046 7.982736 31 C 8.198352 10.700477 11.314161 10.583360 11.548992 32 H 7.358987 6.765597 5.284489 4.628841 3.693245 33 H 7.415752 7.306750 2.672504 4.961340 4.648539 34 H 2.934990 2.589070 4.469952 2.438557 2.763220 35 H 6.161312 2.685849 4.499675 6.011727 6.319824 36 H 3.746358 5.606574 3.097218 3.329707 4.066619 37 H 2.445289 6.537963 8.108812 5.261948 6.110273 38 H 4.423423 8.101392 9.425854 7.190315 8.107813 39 H 6.776777 9.935951 11.167079 9.469446 10.413580 40 H 7.129246 9.155756 9.016912 9.036734 9.975725 41 H 4.920659 7.095826 6.719853 6.584388 7.511645 42 H 5.275679 6.510882 2.259380 3.356463 3.551138 43 H 4.719981 6.963454 3.799548 2.589458 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618921 6.142590 0.000000 10 N 15.688869 14.233522 13.667126 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422444 12 C 1.321511 2.198775 1.341523 7.192207 14.598066 13 C 3.609480 2.431648 1.454621 4.895378 12.339095 14 C 4.488138 2.870350 2.438682 3.775504 11.377073 15 C 4.924411 3.711828 3.270468 3.608108 10.991693 16 C 5.565833 4.207835 4.201851 4.021695 11.134788 17 C 6.147581 5.150036 5.129415 4.815634 11.372550 18 C 6.398127 5.809594 5.488333 5.079298 11.233254 19 C 5.606520 5.273233 4.685771 5.041373 11.463957 20 C 4.703049 4.188590 3.472967 4.541490 11.511509 21 C 5.780638 4.331207 3.757641 2.409539 9.954888 22 C 7.087869 5.393831 5.042955 1.300279 8.874970 23 C 9.193835 7.252281 7.176967 2.307884 7.766437 24 C 9.304454 7.564462 7.249335 1.377683 6.863678 25 C 10.632739 8.976960 8.576163 2.459519 5.388706 26 C 11.809122 10.034560 9.738476 3.740805 4.831559 27 C 13.044713 11.337141 10.974260 4.879434 3.508943 28 C 13.219847 11.685833 11.179293 5.072690 2.596043 29 C 12.190254 10.801964 10.192242 4.226144 3.509796 30 C 10.861618 9.427698 8.851502 2.840425 4.833351 31 C 14.582158 13.094843 12.552066 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574512 16.182823 33 H 2.152160 3.226364 2.129239 7.331997 14.510167 34 H 5.894998 4.214736 4.477261 4.116588 11.220733 35 H 7.441446 6.894003 6.567414 5.477818 10.938775 36 H 6.024829 4.877574 4.033136 2.565614 9.716579 37 H 10.052839 8.029282 8.069306 3.351046 7.730368 38 H 11.846872 9.943942 9.783180 4.094965 5.635285 39 H 13.955641 12.176024 11.877778 5.845011 3.487529 40 H 12.512576 11.281433 10.571944 4.860840 3.489038 41 H 10.084635 8.801816 8.125703 2.466597 5.652096 42 H 3.931538 3.305283 2.069538 4.941986 12.125096 43 H 4.147165 2.791326 2.085827 5.110478 12.428341 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621130 1.516426 0.000000 15 C 4.647913 4.124068 2.680293 1.557453 0.000000 16 C 5.049924 5.058961 3.892550 2.586948 1.483312 17 C 5.760120 5.748449 4.984270 3.820740 2.455872 18 C 6.313664 5.870173 5.296403 4.363825 2.818296 19 C 5.746456 4.919457 4.477552 3.860361 2.418093 20 C 4.810184 3.856833 3.151130 2.664018 1.473462 21 C 5.480402 4.792417 2.596562 1.471149 1.575846 22 C 6.615748 6.176488 3.879454 2.616818 2.673012 23 C 8.507639 8.405158 6.080999 4.784747 4.870118 24 C 8.801967 8.378536 6.031580 4.829487 4.729152 25 C 10.202455 9.648816 7.308512 6.184283 5.972977 26 C 11.285511 10.869161 8.485091 7.328244 7.194309 27 C 12.578950 12.061821 9.689591 8.579900 8.373474 28 C 12.890051 12.166687 9.867996 8.845864 8.517322 29 C 11.964004 11.098970 8.885341 7.934002 7.524300 30 C 10.598093 9.794289 7.557689 6.563159 6.189229 31 C 14.290108 13.506020 11.229950 10.244079 9.880336 32 H 1.080290 3.136232 4.463325 4.878593 5.415065 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147551 5.493080 4.171405 2.767514 2.225507 35 H 7.380594 6.918974 6.322497 5.350972 3.796151 36 H 5.950128 4.885927 2.759036 2.183465 2.210291 37 H 9.279436 9.328202 7.024294 5.724354 5.842019 38 H 11.210367 10.981381 8.581469 7.379690 7.365481 39 H 13.431309 13.001461 10.604235 9.474257 9.314116 40 H 12.396170 11.381506 9.273440 8.418419 7.926518 41 H 9.922820 8.983642 6.847479 5.938807 5.480179 42 H 4.144538 2.665385 1.087203 2.176635 2.904768 43 H 3.898656 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626883 2.650190 22 C 3.092065 4.135614 4.650924 4.581428 3.877636 23 C 4.717877 5.570417 6.309124 6.613158 6.136980 24 C 4.832098 5.572806 6.002672 6.183085 5.778285 25 C 6.092440 6.659737 6.901238 7.105769 6.848098 26 C 7.170118 7.726177 8.081752 8.395009 8.155464 27 C 8.378376 8.831628 9.054339 9.368321 9.219884 28 C 8.653550 9.007937 9.004759 9.229080 9.165651 29 C 7.795576 8.123162 7.972092 8.082853 8.033441 30 C 6.481395 6.907570 6.852186 6.937603 6.791344 31 C 10.020905 10.304104 10.217839 10.446493 10.450560 32 H 5.575801 6.209439 6.889946 6.476522 5.649849 33 H 5.543324 6.148779 6.025349 4.906029 3.891009 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370386 3.695238 2.727879 37 H 5.536809 6.331525 7.160075 7.571318 7.140294 38 H 7.223387 7.854114 8.393105 8.769677 8.466665 39 H 9.243812 9.698723 9.993664 10.365082 10.216840 40 H 8.290519 8.529879 8.197597 8.226364 8.252835 41 H 5.926673 6.327085 6.120563 6.070884 5.926305 42 H 4.311571 5.250152 5.265744 4.247090 2.947448 43 H 4.673252 5.868688 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098035 4.721841 3.022627 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953599 3.764627 2.421892 30 C 5.127311 4.131976 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230830 32 H 6.307782 7.332217 9.053355 9.470009 10.900780 33 H 5.003435 6.454745 8.788989 8.599173 9.773283 34 H 2.963985 3.065766 4.268616 4.684827 6.032780 35 H 4.862157 5.264426 6.676030 6.282098 6.995353 36 H 1.085500 2.131133 4.486127 3.910820 4.943575 37 H 4.931602 3.482908 1.080095 2.212209 2.944573 38 H 6.292933 4.840248 2.722847 2.734353 2.162112 39 H 8.228062 6.868843 5.068353 4.654513 3.406394 40 H 6.951572 6.156447 5.896749 4.634855 3.406445 41 H 4.471011 3.733547 4.038669 2.675805 2.146679 42 H 2.751547 4.143826 6.478741 6.199397 7.343630 43 H 3.082646 4.110006 6.087917 6.127000 7.400632 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922100 13.243367 13.627521 12.755000 11.378665 33 H 11.051219 12.174165 12.159940 11.019242 9.770186 34 H 6.964235 8.243535 8.691008 7.976437 6.645865 35 H 8.124545 8.980995 8.850582 7.836077 6.842622 36 H 6.262152 7.326713 7.310494 6.225612 4.935249 37 H 2.912495 4.246262 5.282273 5.310434 4.312344 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601993 9.716905 9.742149 8.658645 7.391390 43 H 8.490003 9.705080 9.958698 9.056266 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041372 0.000000 33 H 13.450715 4.167569 0.000000 34 H 10.088259 5.542240 6.116190 0.000000 35 H 9.977939 7.926808 7.016512 4.185971 0.000000 36 H 8.629791 6.874843 4.862093 3.974842 5.106804 37 H 6.624617 9.746142 9.766715 4.959509 7.468622 38 H 4.587105 11.773284 11.261059 6.856957 8.500089 39 H 2.673356 14.056243 13.152360 9.028225 9.903639 40 H 2.673816 13.231945 11.204443 8.591805 7.996057 41 H 4.601125 10.751195 8.889219 6.242731 6.149352 42 H 11.050364 5.193886 2.567921 4.796737 6.233322 43 H 11.319831 4.805308 3.522062 4.759614 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611032 2.251693 0.000000 39 H 8.325650 4.699126 2.460953 0.000000 40 H 6.548775 6.332361 4.958548 4.300514 0.000000 41 H 4.133226 4.785235 4.295367 4.958039 2.483774 42 H 2.487937 7.486296 8.829310 10.683371 8.927336 43 H 3.234450 6.967945 8.516858 10.571762 9.498291 41 42 43 41 H 0.000000 42 H 6.577015 0.000000 43 H 7.120512 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267948 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5480117530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000077 0.000046 -0.000032 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2486 1738. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000486 -0.000000215 -0.000000786 2 9 -0.000000329 0.000000609 0.000000420 3 9 -0.000000568 0.000001406 0.000000642 4 8 0.000000024 0.000000888 -0.000000697 5 1 0.000000161 0.000001254 -0.000000971 6 7 -0.000000497 0.000002687 -0.000000349 7 7 -0.000000157 0.000002106 -0.000000658 8 7 -0.000000183 0.000001765 -0.000000553 9 7 0.000000113 -0.000000589 0.000000012 10 7 0.000000395 -0.000003617 0.000000843 11 6 -0.000000235 0.000002596 -0.000000767 12 6 -0.000000484 0.000002362 -0.000000045 13 6 -0.000000105 0.000001313 -0.000000385 14 6 -0.000000006 0.000001070 -0.000000418 15 6 -0.000000235 0.000000722 -0.000000017 16 6 -0.000000159 0.000000637 0.000000061 17 6 -0.000000365 0.000000996 0.000000453 18 6 -0.000000617 0.000000488 0.000001005 19 6 -0.000000670 0.000000931 0.000001061 20 6 -0.000000501 0.000001101 0.000000606 21 6 -0.000000112 0.000000318 0.000000099 22 6 0.000000198 -0.000000151 -0.000000294 23 6 0.000000449 -0.000000937 -0.000000578 24 6 0.000000369 -0.000001082 -0.000000289 25 6 0.000000368 -0.000001610 -0.000000004 26 6 0.000000560 -0.000002093 -0.000000172 27 6 0.000000569 -0.000002661 -0.000000098 28 6 0.000000389 -0.000002649 0.000000477 29 6 0.000000224 -0.000002198 0.000000695 30 6 0.000000188 -0.000001617 0.000000463 31 6 0.000000453 -0.000003162 0.000000760 32 1 -0.000000251 0.000002794 -0.000000922 33 1 -0.000000578 0.000002285 0.000000093 34 1 -0.000000007 0.000000579 -0.000000292 35 1 -0.000000627 0.000000470 0.000001297 36 1 -0.000000160 0.000000342 0.000000122 37 1 0.000000642 -0.000001199 -0.000000945 38 1 0.000000693 -0.000002032 -0.000000637 39 1 0.000000727 -0.000002959 -0.000000225 40 1 0.000000056 -0.000002212 0.000001081 41 1 0.000000020 -0.000001313 0.000000705 42 1 -0.000000214 0.000001282 -0.000000069 43 1 -0.000000026 0.000001298 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000044 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 40 DE= 6.64D-11 DEPred=-2.74D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00214 0.00289 0.00937 0.01047 Eigenvalues --- 0.01289 0.01555 0.01593 0.01673 0.01812 Eigenvalues --- 0.01846 0.01867 0.01952 0.02036 0.02076 Eigenvalues --- 0.02101 0.02145 0.02151 0.02182 0.02190 Eigenvalues --- 0.02208 0.02215 0.02251 0.02330 0.02407 Eigenvalues --- 0.02490 0.02531 0.02577 0.02601 0.02881 Eigenvalues --- 0.03101 0.03318 0.03797 0.05135 0.05582 Eigenvalues --- 0.05913 0.06357 0.06618 0.07255 0.08132 Eigenvalues --- 0.08411 0.08731 0.09178 0.10391 0.12590 Eigenvalues --- 0.13282 0.14733 0.15724 0.15847 0.15969 Eigenvalues --- 0.15999 0.16001 0.16007 0.16023 0.16123 Eigenvalues --- 0.16549 0.16696 0.17920 0.20388 0.20990 Eigenvalues --- 0.21989 0.22441 0.22744 0.22904 0.23664 Eigenvalues --- 0.23870 0.24182 0.24537 0.24658 0.24979 Eigenvalues --- 0.25068 0.25573 0.26159 0.26785 0.28415 Eigenvalues --- 0.29618 0.30228 0.30935 0.31501 0.32951 Eigenvalues --- 0.33242 0.33675 0.34316 0.34685 0.34997 Eigenvalues --- 0.35071 0.35156 0.35299 0.35351 0.35396 Eigenvalues --- 0.35443 0.35522 0.35667 0.35692 0.35932 Eigenvalues --- 0.36070 0.36128 0.37574 0.40008 0.42035 Eigenvalues --- 0.42498 0.43807 0.44782 0.45793 0.46300 Eigenvalues --- 0.46498 0.47680 0.48378 0.48895 0.49462 Eigenvalues --- 0.50869 0.51172 0.51775 0.52274 0.53545 Eigenvalues --- 0.54894 0.55622 0.56916 0.58725 0.61598 Eigenvalues --- 0.64571 0.67646 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.20447560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58505 0.41495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74883 R13 2.45717 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D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.374340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606814 5.318282 7.278269 2 9 0 -1.117586 7.949380 3.830007 3 9 0 3.886699 9.618559 3.858107 4 8 0 3.104088 5.630772 4.900758 5 1 0 3.259495 5.388348 3.966185 6 7 0 5.281258 7.428696 0.957493 7 7 0 4.376837 6.028872 2.470983 8 7 0 4.959889 7.077841 3.090273 9 7 0 2.045527 7.545525 8.477220 10 7 0 -0.362068 9.394113 15.463716 11 6 0 4.592471 6.285991 1.193335 12 6 0 5.490415 7.901356 2.173732 13 6 0 4.932934 7.176715 4.541279 14 6 0 3.528684 6.933773 5.059554 15 6 0 2.414501 8.012839 4.918585 16 6 0 1.056033 7.523335 4.579225 17 6 0 0.112346 8.380446 4.146411 18 6 0 0.347014 9.811576 4.260685 19 6 0 1.636153 10.187600 4.203209 20 6 0 2.660903 9.352328 4.356318 21 6 0 3.059343 7.586272 6.291724 22 6 0 2.276063 6.926763 7.357081 23 6 0 0.975912 5.536121 8.857412 24 6 0 1.308879 6.770028 9.345531 25 6 0 0.949584 7.317670 10.667248 26 6 0 0.334642 6.521061 11.642181 27 6 0 -0.006380 7.050525 12.876486 28 6 0 0.270967 8.394680 13.152907 29 6 0 0.890050 9.199499 12.190645 30 6 0 1.225425 8.659667 10.957972 31 6 0 -0.079691 8.948468 14.433017 32 1 0 4.240164 5.626624 0.413500 33 1 0 6.002625 8.815459 2.436787 34 1 0 0.824402 6.471850 4.695381 35 1 0 -0.477008 10.448603 4.576550 36 1 0 3.686047 8.378495 6.689136 37 1 0 0.399288 4.753542 9.328242 38 1 0 0.125949 5.475439 11.443484 39 1 0 -0.481427 6.430874 13.628552 40 1 0 1.103105 10.239276 12.412102 41 1 0 1.704667 9.273143 10.204424 42 1 0 5.314116 8.155702 4.821089 43 1 0 5.575872 6.399892 4.964206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827020 4.934063 4.195479 0.000000 5 H 3.702184 5.073092 4.277821 0.977930 0.000000 6 N 7.609704 7.033325 3.892796 4.849942 4.159660 7 N 5.593564 5.976954 3.879458 2.771674 1.973411 8 N 5.646103 6.184051 2.862963 2.969151 2.552048 9 N 2.567210 5.636042 5.387354 4.192602 5.145539 10 N 9.353633 11.747393 12.360929 11.736825 12.702563 11 C 6.846681 6.505663 4.324944 4.048405 3.204885 12 C 6.914545 6.812579 2.890988 4.276304 3.808557 13 C 4.691265 6.140986 2.742979 2.421537 2.515828 14 C 3.350537 4.912338 2.963060 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479937 2.917025 16 C 3.528520 2.338260 3.594808 2.807081 3.128775 17 C 4.628047 1.341141 3.982686 4.132828 4.346226 18 C 5.557212 2.407968 3.567730 5.048789 5.304171 19 C 5.759090 3.568191 2.346883 4.837983 5.071907 20 C 5.091408 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861958 3.276767 2.400160 3.206098 22 C 1.743937 5.000285 4.699226 2.898057 3.851238 23 C 1.714405 5.956623 7.080398 4.493685 5.400064 24 C 2.543601 6.140001 6.698590 4.927138 5.886536 25 C 3.989321 7.170782 7.764351 6.382783 7.345899 26 C 4.702002 8.073358 9.099637 7.342290 8.292087 27 C 6.078083 9.158684 10.152931 8.677727 9.634429 28 C 6.764620 9.436251 10.048120 9.152253 10.117569 29 C 6.301510 8.688709 8.864914 8.413099 9.369146 30 C 4.985030 7.536716 7.642639 7.028045 7.982735 31 C 8.198352 10.700431 11.314150 10.583361 11.548992 32 H 7.358986 6.765590 5.284487 4.628841 3.693245 33 H 7.415751 7.306748 2.672502 4.961340 4.648539 34 H 2.934996 2.589070 4.469952 2.438557 2.763219 35 H 6.161314 2.685848 4.499675 6.011726 6.319825 36 H 3.746357 5.606572 3.097216 3.329707 4.066619 37 H 2.445289 6.537956 8.108810 5.261947 6.110271 38 H 4.423423 8.101345 9.425849 7.190320 8.107817 39 H 6.776777 9.935897 11.167070 9.469449 10.413582 40 H 7.129246 9.155733 9.016901 9.036732 9.975723 41 H 4.920659 7.095819 6.719845 6.584385 7.511642 42 H 5.275678 6.510884 2.259381 3.356463 3.551138 43 H 4.719978 6.963454 3.799549 2.589457 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618921 6.142592 0.000000 10 N 15.688866 14.233523 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895383 12.339106 14 C 4.488136 2.870349 2.438682 3.775505 11.377075 15 C 4.924406 3.711824 3.270466 3.608103 10.991681 16 C 5.565827 4.207831 4.201849 4.021686 11.134764 17 C 6.147575 5.150033 5.129414 4.815620 11.372510 18 C 6.398122 5.809591 5.488332 5.079282 11.233209 19 C 5.606515 5.273231 4.685771 5.041361 11.463923 20 C 4.703044 4.188588 3.472967 4.541482 11.511490 21 C 5.780636 4.331206 3.757641 2.409539 9.954888 22 C 7.087867 5.393830 5.042955 1.300279 8.874970 23 C 9.193833 7.252280 7.176968 2.307884 7.766437 24 C 9.304452 7.564462 7.249337 1.377683 6.863678 25 C 10.632736 8.976960 8.576166 2.459519 5.388706 26 C 11.809122 10.034562 9.738482 3.740806 4.831559 27 C 13.044712 11.337144 10.974267 4.879435 3.508943 28 C 13.219844 11.685834 11.179297 5.072689 2.596043 29 C 12.190248 10.801962 10.192242 4.226143 3.509796 30 C 10.861613 9.427696 8.851502 2.840424 4.833351 31 C 14.582155 13.094844 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182816 33 H 2.152160 3.226364 2.129239 7.331998 14.510171 34 H 5.894992 4.214732 4.477259 4.116581 11.220712 35 H 7.441441 6.894000 6.567413 5.477798 10.938718 36 H 6.024827 4.877574 4.033137 2.565617 9.716583 37 H 10.052836 8.029281 8.069306 3.351046 7.730369 38 H 11.846874 9.943948 9.783190 4.094967 5.635285 39 H 13.955641 12.176028 11.877787 5.845012 3.487529 40 H 12.512569 11.281430 10.571942 4.860838 3.489038 41 H 10.084628 8.801812 8.125699 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125108 43 H 4.147166 2.791326 2.085828 5.110487 12.428363 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647908 4.124064 2.680293 1.557453 0.000000 16 C 5.049918 5.058957 3.892550 2.586948 1.483312 17 C 5.760115 5.748445 4.984271 3.820741 2.455872 18 C 6.313659 5.870170 5.296403 4.363825 2.818295 19 C 5.746452 4.919454 4.477553 3.860361 2.418093 20 C 4.810181 3.856830 3.151130 2.664018 1.473462 21 C 5.480400 4.792416 2.596563 1.471149 1.575846 22 C 6.615746 6.176487 3.879456 2.616818 2.673011 23 C 8.507637 8.405157 6.081001 4.784747 4.870116 24 C 8.801964 8.378536 6.031584 4.829488 4.729147 25 C 10.202452 9.648817 7.308519 6.184284 5.972970 26 C 11.285510 10.869164 8.485103 7.328247 7.194300 27 C 12.578949 12.061824 9.689603 8.579903 8.373463 28 C 12.890048 12.166688 9.868005 8.845866 8.517312 29 C 11.964000 11.098968 8.885346 7.934001 7.524292 30 C 10.598088 9.794286 7.557692 6.563158 6.189223 31 C 14.290104 13.506021 11.229960 10.244081 9.880325 32 H 1.080290 3.136232 4.463325 4.878592 5.415059 33 H 3.151653 1.080343 2.873779 4.066944 4.436007 34 H 5.147545 5.493076 4.171405 2.767515 2.225507 35 H 7.380590 6.918970 6.322497 5.350971 3.796150 36 H 5.950127 4.885927 2.759038 2.183465 2.210291 37 H 9.279434 9.328201 7.024296 5.724354 5.842018 38 H 11.210369 10.981388 8.581484 7.379696 7.365471 39 H 13.431309 13.001466 10.604250 9.474262 9.314104 40 H 12.396164 11.381502 9.273442 8.418417 7.926511 41 H 9.922814 8.983636 6.847477 5.938803 5.480176 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626882 2.650189 22 C 3.092063 4.135610 4.650919 4.581424 3.877634 23 C 4.717873 5.570410 6.309115 6.613152 6.136977 24 C 4.832088 5.572790 6.002655 6.183073 5.778278 25 C 6.092426 6.659713 6.901211 7.105750 6.848087 26 C 7.170097 7.726143 8.081715 8.394983 8.155450 27 C 8.378353 8.831590 9.054298 9.368291 9.219867 28 C 8.653530 9.007904 9.004721 9.229052 9.165635 29 C 7.795562 8.123138 7.972064 8.082830 8.033428 30 C 6.481385 6.907552 6.852164 6.937586 6.791334 31 C 10.020883 10.304067 10.217797 10.446461 10.450543 32 H 5.575794 6.209432 6.889940 6.476517 5.649845 33 H 5.543321 6.148776 6.025346 4.906026 3.891007 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385977 4.370382 3.695235 2.727877 37 H 5.536806 6.331519 7.160068 7.571313 7.140292 38 H 7.223363 7.854077 8.393066 8.769650 8.466651 39 H 9.243785 9.698680 9.993618 10.365048 10.216823 40 H 8.290507 8.529859 8.197573 8.226344 8.252822 41 H 5.926670 6.327079 6.120553 6.070874 5.926298 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230830 32 H 6.307779 7.332214 9.053353 9.470005 10.900776 33 H 5.003434 6.454745 8.788989 8.599174 9.773285 34 H 2.963986 3.065765 4.268612 4.684819 6.032768 35 H 4.862154 5.264419 6.676020 6.282077 6.995321 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722845 2.734353 2.162112 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733545 4.038671 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199403 7.343638 43 H 3.082648 4.110009 6.087921 6.127009 7.400645 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922097 13.243362 13.627515 12.754993 11.378659 33 H 11.051225 12.174171 12.159942 11.019241 9.770184 34 H 6.964217 8.243515 8.690991 7.976426 6.645857 35 H 8.124500 8.980944 8.850535 7.836042 6.842596 36 H 6.262158 7.326719 7.310498 6.225613 4.935248 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602006 9.716919 9.742159 8.658651 7.391394 43 H 8.490024 9.705103 9.958716 9.056276 7.743267 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088240 5.542233 6.116187 0.000000 35 H 9.977886 7.926802 7.016509 4.185971 0.000000 36 H 8.629795 6.874842 4.862093 3.974842 5.106799 37 H 6.624618 9.746139 9.766714 4.959506 7.468613 38 H 4.587105 11.773282 11.261068 6.856936 8.500041 39 H 2.673357 14.056239 13.152368 9.028201 9.903580 40 H 2.673816 13.231937 11.204440 8.591796 7.996027 41 H 4.601124 10.751189 8.889213 6.242730 6.149340 42 H 11.050376 5.193886 2.567922 4.796738 6.233323 43 H 11.319850 4.805309 3.522063 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611040 2.251688 0.000000 39 H 8.325657 4.699124 2.460952 0.000000 40 H 6.548774 6.332364 4.958548 4.300514 0.000000 41 H 4.133221 4.785238 4.295367 4.958039 2.483773 42 H 2.487940 7.486298 8.829326 10.683387 8.927339 43 H 3.234453 6.967948 8.516884 10.571789 9.498298 41 42 43 41 H 0.000000 42 H 6.577013 0.000000 43 H 7.120512 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487353905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000032 -0.000019 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3225. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3225. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2772 1243. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000000224 -0.000000853 2 9 -0.000000423 0.000000609 0.000000368 3 9 -0.000000646 0.000001411 0.000000638 4 8 0.000000154 0.000000903 -0.000000835 5 1 0.000000116 0.000001285 -0.000000893 6 7 -0.000000453 0.000002703 -0.000000252 7 7 -0.000000215 0.000001920 -0.000000798 8 7 -0.000000254 0.000001940 -0.000000393 9 7 0.000000136 -0.000000651 0.000000030 10 7 0.000000487 -0.000003646 0.000000910 11 6 -0.000000214 0.000002606 -0.000000717 12 6 -0.000000412 0.000002349 -0.000000297 13 6 -0.000000157 0.000001361 -0.000000317 14 6 -0.000000108 0.000000900 -0.000000363 15 6 -0.000000323 0.000000855 0.000000139 16 6 -0.000000128 0.000000675 0.000000125 17 6 -0.000000230 0.000000586 0.000000528 18 6 -0.000000637 0.000000765 0.000000938 19 6 -0.000000563 0.000000966 0.000000992 20 6 -0.000000411 0.000000977 0.000000634 21 6 -0.000000059 0.000000370 -0.000000077 22 6 0.000000151 -0.000000138 -0.000000286 23 6 0.000000503 -0.000000887 -0.000000643 24 6 0.000000326 -0.000001007 -0.000000194 25 6 0.000000350 -0.000001611 -0.000000004 26 6 0.000000626 -0.000002051 -0.000000332 27 6 0.000000594 -0.000002743 -0.000000042 28 6 0.000000430 -0.000002666 0.000000398 29 6 0.000000235 -0.000002112 0.000000590 30 6 0.000000133 -0.000001739 0.000000445 31 6 0.000000318 -0.000003088 0.000000879 32 1 -0.000000219 0.000002777 -0.000000884 33 1 -0.000000587 0.000002279 0.000000145 34 1 -0.000000003 0.000000685 -0.000000313 35 1 -0.000000695 0.000000484 0.000001293 36 1 -0.000000153 0.000000314 0.000000161 37 1 0.000000655 -0.000001200 -0.000000919 38 1 0.000000738 -0.000002025 -0.000000602 39 1 0.000000772 -0.000002966 -0.000000165 40 1 0.000000019 -0.000002218 0.000001100 41 1 -0.000000030 -0.000001303 0.000000679 42 1 -0.000000263 0.000001289 -0.000000066 43 1 0.000000037 0.000001267 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003646 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000059 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 41 DE= 1.36D-12 DEPred=-1.37D-11 R=-9.93D-02 Trust test=-9.93D-02 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00205 0.00234 0.00417 0.00930 0.01035 Eigenvalues --- 0.01289 0.01556 0.01594 0.01672 0.01813 Eigenvalues --- 0.01845 0.01865 0.01955 0.02033 0.02078 Eigenvalues --- 0.02101 0.02145 0.02152 0.02182 0.02190 Eigenvalues --- 0.02208 0.02215 0.02250 0.02321 0.02410 Eigenvalues --- 0.02491 0.02533 0.02577 0.02609 0.02875 Eigenvalues --- 0.03304 0.03353 0.03845 0.05172 0.05582 Eigenvalues --- 0.05914 0.06349 0.06642 0.07236 0.08136 Eigenvalues --- 0.08402 0.08561 0.09168 0.10357 0.12571 Eigenvalues --- 0.13281 0.14713 0.15713 0.15839 0.15968 Eigenvalues --- 0.15999 0.16003 0.16007 0.16018 0.16124 Eigenvalues --- 0.16541 0.16677 0.17897 0.20402 0.21002 Eigenvalues --- 0.21987 0.22439 0.22756 0.22909 0.23675 Eigenvalues --- 0.23875 0.24170 0.24532 0.24666 0.24980 Eigenvalues --- 0.25071 0.25572 0.26154 0.26771 0.28371 Eigenvalues --- 0.29650 0.30217 0.30906 0.31494 0.32951 Eigenvalues --- 0.33230 0.33736 0.34318 0.34671 0.34995 Eigenvalues --- 0.35073 0.35165 0.35298 0.35347 0.35395 Eigenvalues --- 0.35443 0.35518 0.35680 0.35688 0.35942 Eigenvalues --- 0.36075 0.36113 0.37626 0.39988 0.42024 Eigenvalues --- 0.42499 0.43752 0.44816 0.45794 0.46271 Eigenvalues --- 0.46503 0.47706 0.48400 0.48877 0.49441 Eigenvalues --- 0.50860 0.51164 0.51766 0.52267 0.53509 Eigenvalues --- 0.54876 0.55623 0.56906 0.58717 0.61652 Eigenvalues --- 0.64577 0.67627 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.33942171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05262374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 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0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 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-0.00574 D96 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.922586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606780 5.318296 7.278260 2 9 0 -1.117584 7.949389 3.829966 3 9 0 3.886705 9.618555 3.858103 4 8 0 3.104073 5.630776 4.900759 5 1 0 3.259480 5.388352 3.966186 6 7 0 5.281293 7.428681 0.957509 7 7 0 4.376833 6.028874 2.470992 8 7 0 4.959892 7.077836 3.090286 9 7 0 2.045509 7.545533 8.477217 10 7 0 -0.362019 9.394088 15.463746 11 6 0 4.592486 6.285987 1.193345 12 6 0 5.490443 7.901341 2.173750 13 6 0 4.932925 7.176713 4.541292 14 6 0 3.528671 6.933776 5.059556 15 6 0 2.414492 8.012845 4.918578 16 6 0 1.056026 7.523344 4.579209 17 6 0 0.112345 8.380454 4.146379 18 6 0 0.347017 9.811585 4.260644 19 6 0 1.636158 10.187604 4.203179 20 6 0 2.660904 9.352330 4.356304 21 6 0 3.059324 7.586279 6.291721 22 6 0 2.276039 6.926773 7.357075 23 6 0 0.975885 5.536132 8.857406 24 6 0 1.308860 6.770035 9.345529 25 6 0 0.949576 7.317672 10.667251 26 6 0 0.334678 6.521049 11.642198 27 6 0 -0.006331 7.050507 12.876510 28 6 0 0.270985 8.394669 13.152922 29 6 0 0.890025 9.199503 12.190644 30 6 0 1.225388 8.659677 10.957965 31 6 0 -0.079657 8.948450 14.433040 32 1 0 4.240180 5.626623 0.413508 33 1 0 6.002662 8.815437 2.436809 34 1 0 0.824390 6.471860 4.695369 35 1 0 -0.477007 10.448616 4.576496 36 1 0 3.686029 8.378500 6.689136 37 1 0 0.399257 4.753556 9.328234 38 1 0 0.126013 5.475419 11.443510 39 1 0 -0.481343 6.430844 13.628589 40 1 0 1.103056 10.239287 12.412094 41 1 0 1.704597 9.273164 10.204405 42 1 0 5.314108 8.155699 4.821103 43 1 0 5.575858 6.399889 4.964226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948761 5.275397 0.000000 4 O 2.827020 4.934060 4.195477 0.000000 5 H 3.702183 5.073082 4.277816 0.977930 0.000000 6 N 7.609708 7.033333 3.892797 4.849945 4.159664 7 N 5.593562 5.976940 3.879447 2.771672 1.973411 8 N 5.646102 6.184048 2.862958 2.969152 2.552050 9 N 2.567210 5.636063 5.387359 4.192602 5.145538 10 N 9.353633 11.747463 12.360946 11.736823 12.702562 11 C 6.846682 6.505657 4.324936 4.048406 3.204886 12 C 6.914549 6.812590 2.890994 4.276308 3.808561 13 C 4.691263 6.140984 2.742976 2.421537 2.515830 14 C 3.350536 4.912336 2.963059 1.379604 1.912134 15 C 3.671661 3.696575 2.422874 2.479938 2.917023 16 C 3.528518 2.338260 3.594808 2.807081 3.128770 17 C 4.628047 1.341141 3.982686 4.132826 4.346217 18 C 5.557216 2.407968 3.567729 5.048789 5.304163 19 C 5.759093 3.568191 2.346882 4.837983 5.071900 20 C 5.091408 4.064757 1.349692 3.787188 4.027855 21 C 2.868256 4.861959 3.276766 2.400161 3.206098 22 C 1.743937 5.000292 4.699228 2.898058 3.851237 23 C 1.714405 5.956642 7.080401 4.493684 5.400063 24 C 2.543601 6.140028 6.698596 4.927137 5.886535 25 C 3.989321 7.170822 7.764359 6.382782 7.345897 26 C 4.702002 8.073425 9.099647 7.342284 8.292083 27 C 6.078082 9.158757 10.152943 8.677721 9.634425 28 C 6.764620 9.436308 10.048133 9.152250 10.117567 29 C 6.301510 8.688741 8.864927 8.413100 9.369147 30 C 4.985029 7.536736 7.642649 7.028047 7.982736 31 C 8.198352 10.700495 11.314166 10.583359 11.548990 32 H 7.358986 6.765579 5.284478 4.628842 3.693246 33 H 7.415755 7.306766 2.672518 4.961344 4.648543 34 H 2.934990 2.589069 4.469952 2.438557 2.763216 35 H 6.161321 2.685848 4.499675 6.011727 6.319818 36 H 3.746357 5.606576 3.097217 3.329707 4.066619 37 H 2.445289 6.537975 8.108813 5.261947 6.110271 38 H 4.423422 8.101426 9.425856 7.190310 8.107809 39 H 6.776777 9.935985 11.167083 9.469442 10.413577 40 H 7.129246 9.155752 9.016915 9.036736 9.975725 41 H 4.920659 7.095813 6.719854 6.584390 7.511645 42 H 5.275676 6.510882 2.259380 3.356462 3.551140 43 H 4.719977 6.963452 3.799547 2.589457 2.717517 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618918 6.142589 0.000000 10 N 15.688872 14.233518 13.667124 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422443 12 C 1.321511 2.198775 1.341523 7.192210 14.598069 13 C 3.609480 2.431648 1.454621 4.895377 12.339093 14 C 4.488140 2.870346 2.438682 3.775504 11.377073 15 C 4.924414 3.711819 3.270467 3.608109 10.991698 16 C 5.565838 4.207824 4.201850 4.021696 11.134796 17 C 6.147583 5.150020 5.129411 4.815639 11.372567 18 C 6.398126 5.809576 5.488328 5.079307 11.233277 19 C 5.606518 5.273216 4.685766 5.041380 11.463976 20 C 4.703049 4.188577 3.472963 4.541493 11.511519 21 C 5.780640 4.331202 3.757640 2.409539 9.954888 22 C 7.087871 5.393827 5.042954 1.300279 8.874971 23 C 9.193837 7.252277 7.176966 2.307884 7.766437 24 C 9.304456 7.564458 7.249333 1.377683 6.863678 25 C 10.632740 8.976956 8.576162 2.459519 5.388706 26 C 11.809122 10.034554 9.738471 3.740804 4.831560 27 C 13.044714 11.337136 10.974256 4.879433 3.508943 28 C 13.219849 11.685829 11.179291 5.072690 2.596043 29 C 12.190257 10.801961 10.192243 4.226145 3.509797 30 C 10.861622 9.427695 8.851504 2.840427 4.833352 31 C 14.582161 13.094839 12.552065 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182821 33 H 2.152160 3.226364 2.129239 7.332002 14.510172 34 H 5.895005 4.214729 4.477262 4.116586 11.220737 35 H 7.441445 6.893985 6.567409 5.477828 10.938805 36 H 6.024829 4.877570 4.033135 2.565615 9.716579 37 H 10.052841 8.029279 8.069305 3.351046 7.730368 38 H 11.846871 9.943935 9.783173 4.094963 5.635286 39 H 13.955641 12.176018 11.877772 5.845010 3.487529 40 H 12.512580 11.281431 10.571947 4.860842 3.489038 41 H 10.084640 8.801815 8.125707 2.466599 5.652096 42 H 3.931538 3.305283 2.069538 4.941985 12.125093 43 H 4.147163 2.791331 2.085828 5.110477 12.428336 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061886 3.621133 1.516426 0.000000 15 C 4.647909 4.124074 2.680293 1.557453 0.000000 16 C 5.049919 5.058969 3.892549 2.586948 1.483312 17 C 5.760109 5.748456 4.984269 3.820739 2.455872 18 C 6.313650 5.870178 5.296402 4.363825 2.818296 19 C 5.746442 4.919461 4.477551 3.860361 2.418093 20 C 4.810175 3.856839 3.151129 2.664017 1.473462 21 C 5.480400 4.792420 2.596561 1.471149 1.575846 22 C 6.615747 6.176491 3.879453 2.616817 2.673012 23 C 8.507638 8.405159 6.080996 4.784746 4.870120 24 C 8.801965 8.378538 6.031577 4.829486 4.729154 25 C 10.202453 9.648819 7.308510 6.184283 5.972980 26 C 11.285509 10.869160 8.485084 7.328241 7.194314 27 C 12.578948 12.061821 9.689584 8.579897 8.373480 28 C 12.890050 12.166690 9.867993 8.845864 8.517326 29 C 11.964003 11.098975 8.885343 7.934003 7.524301 30 C 10.598092 9.794294 7.557692 6.563161 6.189229 31 C 14.290107 13.506023 11.229948 10.244079 9.880341 32 H 1.080290 3.136232 4.463326 4.878591 5.415057 33 H 3.151653 1.080343 2.873778 4.066950 4.436022 34 H 5.147549 5.493089 4.171405 2.767514 2.225507 35 H 7.380580 6.918978 6.322497 5.350973 3.796152 36 H 5.950125 4.885929 2.759035 2.183465 2.210291 37 H 9.279436 9.328203 7.024291 5.724352 5.842022 38 H 11.210364 10.981378 8.581458 7.379685 7.365487 39 H 13.431307 13.001459 10.604226 9.474254 9.314123 40 H 12.396170 11.381513 9.273445 8.418422 7.926518 41 H 9.922819 8.983650 6.847487 5.938810 5.480176 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898658 3.169923 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730669 4.053871 3.626886 2.650191 22 C 3.092065 4.135617 4.650930 4.581433 3.877638 23 C 4.717881 5.570426 6.309135 6.613167 6.136984 24 C 4.832101 5.572814 6.002684 6.183094 5.778289 25 C 6.092445 6.659747 6.901252 7.105781 6.848104 26 C 7.170129 7.726197 8.081777 8.395027 8.155472 27 C 8.378387 8.831649 9.054366 9.368341 9.219893 28 C 8.653557 9.007951 9.004778 9.229095 9.165659 29 C 7.795576 8.123166 7.972101 8.082861 8.033446 30 C 6.481393 6.907571 6.852191 6.937609 6.791347 31 C 10.020913 10.304120 10.217861 10.446510 10.450569 32 H 5.575792 6.209422 6.889926 6.476503 5.649836 33 H 5.543338 6.148794 6.025364 4.906044 3.891024 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385982 4.370390 3.695242 2.727880 37 H 5.536814 6.331535 7.160088 7.571327 7.140299 38 H 7.223402 7.854141 8.393136 8.769698 8.466675 39 H 9.243827 9.698750 9.993697 10.365105 10.216852 40 H 8.290515 8.529878 8.197600 8.226369 8.252837 41 H 5.926664 6.327075 6.120557 6.070881 5.926304 42 H 4.311572 5.250153 5.265745 4.247091 2.947449 43 H 4.673251 5.868687 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098034 4.721840 3.022627 2.507133 1.401153 27 C 7.283182 5.974000 4.405823 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488886 5.518127 4.953598 3.764627 2.421892 30 C 5.127313 4.131976 3.772417 2.485491 1.400559 31 C 8.831183 7.726950 6.621614 5.705808 4.230831 32 H 6.307778 7.332215 9.053354 9.470006 10.900778 33 H 5.003440 6.454750 8.788993 8.599177 9.773287 34 H 2.963984 3.065764 4.268617 4.684827 6.032781 35 H 4.862160 5.264433 6.676045 6.282113 6.995373 36 H 1.085500 2.131133 4.486126 3.910820 4.943574 37 H 4.931602 3.482908 1.080095 2.212209 2.944573 38 H 6.292930 4.840246 2.722848 2.734352 2.162112 39 H 8.228061 6.868842 5.068354 4.654512 3.406394 40 H 6.951575 6.156448 5.896748 4.634855 3.406445 41 H 4.471014 3.733549 4.038668 2.675805 2.146679 42 H 2.751546 4.143824 6.478738 6.199395 7.343628 43 H 3.082647 4.110006 6.087913 6.126997 7.400629 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922098 13.243365 13.627518 12.754997 11.378662 33 H 11.051219 12.174166 12.159944 11.019250 9.770195 34 H 6.964243 8.243543 8.691010 7.976434 6.645860 35 H 8.124577 8.981030 8.850608 7.836090 6.842630 36 H 6.262149 7.326710 7.310494 6.225615 4.935252 37 H 2.912496 4.246262 5.282272 5.310432 4.312343 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601985 9.716897 9.742146 8.658647 7.391393 43 H 8.489992 9.705070 9.958694 9.056269 7.743264 31 32 33 34 35 31 C 0.000000 32 H 15.041370 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088263 5.542236 6.116204 0.000000 35 H 9.977967 7.926787 7.016527 4.185971 0.000000 36 H 8.629791 6.874839 4.862097 3.974841 5.106809 37 H 6.624616 9.746142 9.766718 4.959511 7.468639 38 H 4.587105 11.773282 11.261056 6.856969 8.500129 39 H 2.673356 14.056241 13.152359 9.028236 9.903681 40 H 2.673816 13.231942 11.204454 8.591799 7.996062 41 H 4.601125 10.751192 8.889231 6.242720 6.149345 42 H 11.050361 5.193886 2.567921 4.796738 6.233323 43 H 11.319826 4.805311 3.522055 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559490 0.000000 38 H 6.611026 2.251697 0.000000 39 H 8.325645 4.699128 2.460953 0.000000 40 H 6.548780 6.332359 4.958549 4.300514 0.000000 41 H 4.133234 4.785233 4.295367 4.958039 2.483774 42 H 2.487936 7.486292 8.829298 10.683360 8.927342 43 H 3.234451 6.967940 8.516841 10.571747 9.498298 41 42 43 41 H 0.000000 42 H 6.577024 0.000000 43 H 7.120524 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267947 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5478763929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000046 0.000029 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000000215 -0.000000752 2 9 -0.000000288 0.000000622 0.000000450 3 9 -0.000000534 0.000001421 0.000000647 4 8 -0.000000045 0.000000903 -0.000000605 5 1 0.000000198 0.000001255 -0.000001031 6 7 -0.000000557 0.000002697 -0.000000429 7 7 -0.000000138 0.000002182 -0.000000654 8 7 -0.000000075 0.000001705 -0.000000550 9 7 0.000000151 -0.000000584 0.000000058 10 7 0.000000372 -0.000003606 0.000000827 11 6 -0.000000153 0.000002570 -0.000000776 12 6 -0.000000594 0.000002360 -0.000000004 13 6 -0.000000123 0.000001277 -0.000000430 14 6 0.000000129 0.000001183 -0.000000471 15 6 -0.000000306 0.000000597 0.000000037 16 6 -0.000000179 0.000000646 0.000000028 17 6 -0.000000367 0.000001095 0.000000407 18 6 -0.000000665 0.000000450 0.000001044 19 6 -0.000000758 0.000000926 0.000001073 20 6 -0.000000454 0.000001118 0.000000597 21 6 -0.000000179 0.000000300 0.000000117 22 6 0.000000216 -0.000000164 -0.000000316 23 6 0.000000396 -0.000000961 -0.000000591 24 6 0.000000412 -0.000001089 -0.000000312 25 6 0.000000366 -0.000001615 0.000000003 26 6 0.000000546 -0.000002101 -0.000000116 27 6 0.000000567 -0.000002633 -0.000000097 28 6 0.000000380 -0.000002637 0.000000464 29 6 0.000000213 -0.000002222 0.000000734 30 6 0.000000187 -0.000001576 0.000000483 31 6 0.000000505 -0.000003207 0.000000722 32 1 -0.000000242 0.000002786 -0.000000926 33 1 -0.000000562 0.000002293 0.000000083 34 1 -0.000000005 0.000000556 -0.000000277 35 1 -0.000000586 0.000000449 0.000001280 36 1 -0.000000152 0.000000347 0.000000103 37 1 0.000000630 -0.000001189 -0.000000955 38 1 0.000000691 -0.000002028 -0.000000639 39 1 0.000000724 -0.000002947 -0.000000235 40 1 0.000000054 -0.000002219 0.000001078 41 1 0.000000027 -0.000001310 0.000000703 42 1 -0.000000217 0.000001263 -0.000000065 43 1 -0.000000041 0.000001302 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003606 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000061 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 42 DE= -1.09D-11 DEPred=-1.92D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00205 0.00279 0.00320 0.00937 0.01051 Eigenvalues --- 0.01296 0.01556 0.01605 0.01680 0.01813 Eigenvalues --- 0.01838 0.01867 0.01959 0.02035 0.02078 Eigenvalues --- 0.02101 0.02145 0.02153 0.02183 0.02192 Eigenvalues --- 0.02208 0.02220 0.02252 0.02325 0.02411 Eigenvalues --- 0.02491 0.02533 0.02577 0.02611 0.02885 Eigenvalues --- 0.03259 0.03346 0.03827 0.05166 0.05573 Eigenvalues --- 0.05915 0.06346 0.06651 0.07273 0.08122 Eigenvalues --- 0.08382 0.08580 0.09178 0.10405 0.12543 Eigenvalues --- 0.13257 0.14684 0.15728 0.15848 0.15967 Eigenvalues --- 0.15999 0.16003 0.16007 0.16024 0.16125 Eigenvalues --- 0.16507 0.16717 0.17916 0.20435 0.20992 Eigenvalues --- 0.21988 0.22465 0.22758 0.22907 0.23686 Eigenvalues --- 0.23874 0.24204 0.24512 0.24691 0.24979 Eigenvalues --- 0.25079 0.25604 0.26133 0.26762 0.28360 Eigenvalues --- 0.29519 0.30090 0.30940 0.31497 0.32949 Eigenvalues --- 0.33145 0.33617 0.34330 0.34675 0.34997 Eigenvalues --- 0.35061 0.35165 0.35298 0.35341 0.35396 Eigenvalues --- 0.35443 0.35511 0.35601 0.35680 0.35925 Eigenvalues --- 0.36075 0.36087 0.37636 0.40071 0.42030 Eigenvalues --- 0.42499 0.43734 0.44878 0.45798 0.46337 Eigenvalues --- 0.46507 0.47697 0.48332 0.48981 0.49488 Eigenvalues --- 0.50853 0.51202 0.51775 0.52285 0.53506 Eigenvalues --- 0.54848 0.55627 0.56883 0.58702 0.61707 Eigenvalues --- 0.64587 0.67502 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.28123358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04844827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 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0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00001 0.00001 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.106263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606827 5.318275 7.278274 2 9 0 -1.117586 7.949380 3.830022 3 9 0 3.886700 9.618558 3.858111 4 8 0 3.104091 5.630770 4.900757 5 1 0 3.259493 5.388347 3.966182 6 7 0 5.281253 7.428702 0.957489 7 7 0 4.376827 6.028878 2.470977 8 7 0 4.959887 7.077841 3.090268 9 7 0 2.045531 7.545522 8.477220 10 7 0 -0.362083 9.394122 15.463707 11 6 0 4.592460 6.285999 1.193328 12 6 0 5.490415 7.901357 2.173729 13 6 0 4.932936 7.176712 4.541275 14 6 0 3.528688 6.933771 5.059553 15 6 0 2.414504 8.012836 4.918587 16 6 0 1.056035 7.523333 4.579231 17 6 0 0.112347 8.380445 4.146422 18 6 0 0.347016 9.811575 4.260698 19 6 0 1.636156 10.187599 4.203220 20 6 0 2.660906 9.352326 4.356323 21 6 0 3.059349 7.586268 6.291725 22 6 0 2.276071 6.926758 7.357083 23 6 0 0.975922 5.536116 8.857416 24 6 0 1.308884 6.770025 9.345532 25 6 0 0.949584 7.317670 10.667247 26 6 0 0.334639 6.521063 11.642178 27 6 0 -0.006387 7.050529 12.876481 28 6 0 0.270960 8.394684 13.152902 29 6 0 0.890047 9.199501 12.190640 30 6 0 1.225426 8.659667 10.957969 31 6 0 -0.079702 8.948475 14.433010 32 1 0 4.240149 5.626637 0.413492 33 1 0 6.002629 8.815457 2.436785 34 1 0 0.824404 6.471847 4.695386 35 1 0 -0.477005 10.448601 4.576567 36 1 0 3.686054 8.378491 6.689136 37 1 0 0.399298 4.753536 9.328246 38 1 0 0.125944 5.475441 11.443482 39 1 0 -0.481437 6.430880 13.628547 40 1 0 1.103101 10.239279 12.412096 41 1 0 1.704669 9.273142 10.204422 42 1 0 5.314121 8.155697 4.821086 43 1 0 5.575874 6.399887 4.964198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827020 4.934063 4.195479 0.000000 5 H 3.702184 5.073091 4.277821 0.977931 0.000000 6 N 7.609707 7.033327 3.892795 4.849944 4.159663 7 N 5.593565 5.976948 3.879455 2.771675 1.973412 8 N 5.646103 6.184051 2.862962 2.969152 2.552049 9 N 2.567209 5.636032 5.387351 4.192603 5.145539 10 N 9.353633 11.747370 12.360922 11.736827 12.702564 11 C 6.846683 6.505661 4.324941 4.048407 3.204887 12 C 6.914547 6.812583 2.890990 4.276306 3.808559 13 C 4.691264 6.140986 2.742980 2.421537 2.515828 14 C 3.350537 4.912338 2.963060 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917023 16 C 3.528525 2.338260 3.594809 2.807081 3.128773 17 C 4.628051 1.341142 3.982686 4.132828 4.346224 18 C 5.557215 2.407968 3.567730 5.048788 5.304168 19 C 5.759092 3.568192 2.346883 4.837984 5.071906 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000282 4.699225 2.898058 3.851238 23 C 1.714405 5.956619 7.080397 4.493686 5.400065 24 C 2.543601 6.139991 6.698587 4.927139 5.886537 25 C 3.989321 7.170767 7.764346 6.382784 7.345899 26 C 4.702002 8.073341 9.099633 7.342292 8.292089 27 C 6.078082 9.158664 10.152926 8.677728 9.634430 28 C 6.764620 9.436230 10.048114 9.152254 10.117569 29 C 6.301510 8.688690 8.864908 8.413099 9.369145 30 C 4.985030 7.536699 7.642633 7.028045 7.982734 31 C 8.198352 10.700409 11.314144 10.583362 11.548992 32 H 7.358988 6.765585 5.284483 4.628843 3.693248 33 H 7.415752 7.306754 2.672507 4.961342 4.648541 34 H 2.935000 2.589070 4.469953 2.438557 2.763217 35 H 6.161317 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606570 3.097213 3.329707 4.066619 37 H 2.445289 6.537952 8.108809 5.261948 6.110272 38 H 4.423423 8.101328 9.425846 7.190322 8.107819 39 H 6.776777 9.935876 11.167065 9.469452 10.413584 40 H 7.129246 9.155713 9.016894 9.036732 9.975722 41 H 4.920659 7.095805 6.719839 6.584385 7.511641 42 H 5.275677 6.510886 2.259384 3.356463 3.551139 43 H 4.719975 6.963454 3.799551 2.589455 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618921 6.142593 0.000000 10 N 15.688865 14.233523 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422439 12 C 1.321511 2.198775 1.341523 7.192208 14.598068 13 C 3.609480 2.431648 1.454621 4.895385 12.339111 14 C 4.488137 2.870348 2.438682 3.775506 11.377075 15 C 4.924404 3.711818 3.270464 3.608101 10.991676 16 C 5.565828 4.207825 4.201848 4.021680 11.134753 17 C 6.147576 5.150026 5.129413 4.815611 11.372492 18 C 6.398122 5.809584 5.488331 5.079272 11.233187 19 C 5.606516 5.273226 4.685770 5.041353 11.463906 20 C 4.703044 4.188582 3.472965 4.541478 11.511481 21 C 5.780637 4.331204 3.757641 2.409538 9.954887 22 C 7.087867 5.393829 5.042955 1.300279 8.874971 23 C 9.193835 7.252281 7.176969 2.307884 7.766438 24 C 9.304453 7.564462 7.249338 1.377683 6.863678 25 C 10.632736 8.976961 8.576168 2.459519 5.388706 26 C 11.809123 10.034564 9.738485 3.740806 4.831560 27 C 13.044713 11.337145 10.974269 4.879435 3.508944 28 C 13.219843 11.685834 11.179298 5.072689 2.596043 29 C 12.190247 10.801960 10.192243 4.226142 3.509797 30 C 10.861612 9.427694 8.851502 2.840423 4.833351 31 C 14.582154 13.094844 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574508 16.182814 33 H 2.152160 3.226364 2.129239 7.332000 14.510173 34 H 5.894993 4.214727 4.477259 4.116576 11.220703 35 H 7.441441 6.893994 6.567412 5.477787 10.938691 36 H 6.024827 4.877572 4.033136 2.565618 9.716585 37 H 10.052838 8.029282 8.069308 3.351046 7.730370 38 H 11.846877 9.943950 9.783193 4.094968 5.635286 39 H 13.955643 12.176030 11.877790 5.845012 3.487530 40 H 12.512566 11.281427 10.571942 4.860838 3.489038 41 H 10.084626 8.801809 8.125698 2.466593 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125113 43 H 4.147166 2.791329 2.085828 5.110492 12.428373 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647904 4.124064 2.680292 1.557452 0.000000 16 C 5.049914 5.058959 3.892550 2.586948 1.483311 17 C 5.760111 5.748448 4.984271 3.820740 2.455871 18 C 6.313655 5.870172 5.296403 4.363824 2.818295 19 C 5.746448 4.919456 4.477554 3.860361 2.418093 20 C 4.810176 3.856831 3.151131 2.664017 1.473462 21 C 5.480400 4.792417 2.596563 1.471149 1.575847 22 C 6.615746 6.176488 3.879456 2.616818 2.673011 23 C 8.507639 8.405159 6.081003 4.784748 4.870116 24 C 8.801965 8.378537 6.031587 4.829488 4.729145 25 C 10.202452 9.648818 7.308522 6.184285 5.972967 26 C 11.285511 10.869166 8.485107 7.328249 7.194297 27 C 12.578949 12.061826 9.689608 8.579904 8.373460 28 C 12.890047 12.166689 9.868009 8.845866 8.517308 29 C 11.963997 11.098968 8.885349 7.934001 7.524288 30 C 10.598086 9.794286 7.557695 6.563158 6.189219 31 C 14.290103 13.506022 11.229965 10.244081 9.880320 32 H 1.080290 3.136232 4.463326 4.878592 5.415054 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147543 5.493078 4.171405 2.767515 2.225507 35 H 7.380585 6.918972 6.322497 5.350970 3.796150 36 H 5.950126 4.885926 2.759039 2.183465 2.210291 37 H 9.279436 9.328202 7.024297 5.724354 5.842018 38 H 11.210371 10.981391 8.581489 7.379698 7.365469 39 H 13.431310 13.001469 10.604255 9.474263 9.314100 40 H 12.396160 11.381501 9.273445 8.418417 7.926506 41 H 9.922811 8.983635 6.847479 5.938803 5.480172 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898658 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636260 3.730666 4.053864 3.626881 2.650189 22 C 3.092062 4.135607 4.650915 4.581422 3.877633 23 C 4.717872 5.570407 6.309111 6.613150 6.136975 24 C 4.832083 5.572782 6.002645 6.183065 5.778274 25 C 6.092418 6.659701 6.901197 7.105739 6.848081 26 C 7.170089 7.726129 8.081699 8.394971 8.155443 27 C 8.378344 8.831575 9.054280 9.368278 9.219860 28 C 8.653521 9.007888 9.004701 9.229037 9.165627 29 C 7.795553 8.123123 7.972045 8.082816 8.033419 30 C 6.481376 6.907538 6.852148 6.937573 6.791326 31 C 10.020873 10.304050 10.217777 10.446445 10.450534 32 H 5.575789 6.209426 6.889934 6.476511 5.649839 33 H 5.543325 6.148782 6.025352 4.906033 3.891011 34 H 1.082944 2.109771 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161702 3.331187 36 H 3.478504 4.385975 4.370379 3.695232 2.727875 37 H 5.536805 6.331517 7.160064 7.571311 7.140291 38 H 7.223356 7.854064 8.393051 8.769640 8.466646 39 H 9.243776 9.698664 9.993599 10.365035 10.216815 40 H 8.290497 8.529843 8.197553 8.226328 8.252813 41 H 5.926662 6.327066 6.120538 6.070861 5.926291 42 H 4.311575 5.250156 5.265748 4.247095 2.947453 43 H 4.673251 5.868688 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307779 7.332215 9.053354 9.470005 10.900775 33 H 5.003436 6.454746 8.788991 8.599176 9.773287 34 H 2.963986 3.065764 4.268611 4.684815 6.032761 35 H 4.862152 5.264416 6.676015 6.282066 6.995304 36 H 1.085500 2.131134 4.486129 3.910823 4.943579 37 H 4.931602 3.482909 1.080095 2.212210 2.944574 38 H 6.292937 4.840251 2.722844 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038671 2.675805 2.146680 42 H 2.751550 4.143829 6.478745 6.199405 7.343641 43 H 3.082649 4.110011 6.087923 6.127014 7.400652 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243362 13.627513 12.754990 11.378657 33 H 11.051227 12.174174 12.159944 11.019241 9.770185 34 H 6.964209 8.243507 8.690982 7.976418 6.645850 35 H 8.124481 8.980922 8.850511 7.836019 6.842576 36 H 6.262160 7.326721 7.310499 6.225614 4.935249 37 H 2.912493 4.246261 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716923 9.742163 8.658654 7.391397 43 H 8.490032 9.705112 9.958725 9.056284 7.743274 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088232 5.542230 6.116192 0.000000 35 H 9.977861 7.926795 7.016515 4.185971 0.000000 36 H 8.629796 6.874841 4.862093 3.974842 5.106796 37 H 6.624619 9.746141 9.766716 4.959506 7.468609 38 H 4.587105 11.773284 11.261071 6.856929 8.500023 39 H 2.673357 14.056240 13.152371 9.028193 9.903558 40 H 2.673816 13.231932 11.204440 8.591788 7.996003 41 H 4.601125 10.751185 8.889214 6.242723 6.149322 42 H 11.050380 5.193886 2.567921 4.796740 6.233325 43 H 11.319860 4.805310 3.522062 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611043 2.251687 0.000000 39 H 8.325659 4.699124 2.460952 0.000000 40 H 6.548774 6.332365 4.958549 4.300514 0.000000 41 H 4.133222 4.785239 4.295367 4.958039 2.483773 42 H 2.487941 7.486299 8.829331 10.683392 8.927342 43 H 3.234456 6.967949 8.516892 10.571798 9.498305 41 42 43 41 H 0.000000 42 H 6.577015 0.000000 43 H 7.120517 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490256772 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000058 -0.000036 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2110 376. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000000256 -0.000000913 2 9 -0.000000252 0.000000670 0.000000413 3 9 -0.000000544 0.000001373 0.000000592 4 8 0.000000227 0.000000889 -0.000000952 5 1 0.000000075 0.000001326 -0.000000782 6 7 -0.000000434 0.000002934 -0.000000308 7 7 -0.000000098 0.000001773 -0.000000732 8 7 -0.000000371 0.000001978 -0.000000453 9 7 0.000000129 -0.000000566 0.000000058 10 7 0.000000480 -0.000003610 0.000000996 11 6 -0.000000318 0.000002607 -0.000000473 12 6 -0.000000319 0.000002245 -0.000000359 13 6 -0.000000185 0.000001408 -0.000000464 14 6 -0.000000099 0.000000620 -0.000000338 15 6 -0.000000177 0.000000996 0.000000437 16 6 -0.000000217 0.000000688 0.000000048 17 6 -0.000000461 0.000000377 0.000000497 18 6 -0.000000524 0.000001019 0.000000943 19 6 -0.000000561 0.000000797 0.000000991 20 6 -0.000000590 0.000001123 0.000000606 21 6 -0.000000053 0.000000379 -0.000000346 22 6 0.000000104 -0.000000199 -0.000000190 23 6 0.000000593 -0.000000909 -0.000000723 24 6 0.000000296 -0.000001022 -0.000000251 25 6 0.000000359 -0.000001615 -0.000000010 26 6 0.000000573 -0.000002065 -0.000000317 27 6 0.000000578 -0.000002535 0.000000050 28 6 0.000000412 -0.000002628 0.000000501 29 6 0.000000167 -0.000002179 0.000000724 30 6 0.000000165 -0.000001704 0.000000519 31 6 0.000000354 -0.000003249 0.000000518 32 1 -0.000000239 0.000002768 -0.000000882 33 1 -0.000000558 0.000002273 0.000000163 34 1 -0.000000008 0.000000680 -0.000000326 35 1 -0.000000710 0.000000430 0.000001317 36 1 -0.000000132 0.000000337 0.000000220 37 1 0.000000702 -0.000001170 -0.000000905 38 1 0.000000758 -0.000002022 -0.000000613 39 1 0.000000769 -0.000002935 -0.000000207 40 1 0.000000034 -0.000002280 0.000001095 41 1 0.000000010 -0.000001326 0.000000656 42 1 -0.000000292 0.000001324 -0.000000041 43 1 0.000000042 0.000001257 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000052 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 43 DE= 2.64D-11 DEPred=-2.11D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00206 0.00255 0.00310 0.00933 0.01044 Eigenvalues --- 0.01292 0.01554 0.01597 0.01676 0.01813 Eigenvalues --- 0.01842 0.01867 0.01956 0.02036 0.02078 Eigenvalues --- 0.02102 0.02145 0.02152 0.02183 0.02192 Eigenvalues --- 0.02208 0.02219 0.02251 0.02327 0.02410 Eigenvalues --- 0.02491 0.02532 0.02576 0.02608 0.02884 Eigenvalues --- 0.03231 0.03347 0.03839 0.05150 0.05590 Eigenvalues --- 0.05917 0.06331 0.06622 0.07265 0.08113 Eigenvalues --- 0.08393 0.08699 0.09166 0.10353 0.12530 Eigenvalues --- 0.13273 0.14660 0.15723 0.15841 0.15968 Eigenvalues --- 0.15999 0.16002 0.16007 0.16020 0.16127 Eigenvalues --- 0.16544 0.16707 0.17897 0.20413 0.20993 Eigenvalues --- 0.21990 0.22457 0.22750 0.22912 0.23669 Eigenvalues --- 0.23881 0.24179 0.24525 0.24682 0.24982 Eigenvalues --- 0.25077 0.25588 0.26130 0.26890 0.28327 Eigenvalues --- 0.29593 0.30155 0.30928 0.31497 0.32940 Eigenvalues --- 0.33268 0.33867 0.34320 0.34671 0.35001 Eigenvalues --- 0.35073 0.35158 0.35298 0.35343 0.35395 Eigenvalues --- 0.35443 0.35519 0.35648 0.35683 0.35946 Eigenvalues --- 0.36081 0.36089 0.37680 0.40054 0.42063 Eigenvalues --- 0.42500 0.43838 0.44885 0.45790 0.46251 Eigenvalues --- 0.46500 0.47719 0.48367 0.48898 0.49424 Eigenvalues --- 0.50818 0.51138 0.51783 0.52280 0.53503 Eigenvalues --- 0.54834 0.55615 0.56890 0.58713 0.61710 Eigenvalues --- 0.64578 0.67771 1.29781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.79794187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06003064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 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0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.849383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606810 5.318284 7.278268 2 9 0 -1.117585 7.949385 3.830000 3 9 0 3.886702 9.618556 3.858105 4 8 0 3.104084 5.630773 4.900759 5 1 0 3.259488 5.388349 3.966185 6 7 0 5.281267 7.428692 0.957497 7 7 0 4.376828 6.028876 2.470984 8 7 0 4.959888 7.077839 3.090275 9 7 0 2.045524 7.545527 8.477220 10 7 0 -0.362062 9.394107 15.463722 11 6 0 4.592467 6.285993 1.193336 12 6 0 5.490426 7.901349 2.173736 13 6 0 4.932932 7.176713 4.541281 14 6 0 3.528681 6.933774 5.059554 15 6 0 2.414500 8.012841 4.918584 16 6 0 1.056032 7.523339 4.579223 17 6 0 0.112347 8.380449 4.146405 18 6 0 0.347017 9.811580 4.260675 19 6 0 1.636157 10.187601 4.203201 20 6 0 2.660906 9.352328 4.356314 21 6 0 3.059340 7.586274 6.291724 22 6 0 2.276060 6.926765 7.357080 23 6 0 0.975910 5.536123 8.857412 24 6 0 1.308877 6.770030 9.345531 25 6 0 0.949583 7.317670 10.667249 26 6 0 0.334656 6.521057 11.642186 27 6 0 -0.006365 7.050519 12.876492 28 6 0 0.270968 8.394677 13.152910 29 6 0 0.890037 9.199501 12.190643 30 6 0 1.225411 8.659671 10.957968 31 6 0 -0.079688 8.948464 14.433022 32 1 0 4.240156 5.626630 0.413500 33 1 0 6.002644 8.815447 2.436792 34 1 0 0.824399 6.471854 4.695381 35 1 0 -0.477005 10.448609 4.576536 36 1 0 3.686045 8.378496 6.689136 37 1 0 0.399285 4.753544 9.328241 38 1 0 0.125974 5.475431 11.443493 39 1 0 -0.481401 6.430864 13.628563 40 1 0 1.103082 10.239282 12.412096 41 1 0 1.704641 9.273151 10.204417 42 1 0 5.314116 8.155699 4.821092 43 1 0 5.575868 6.399888 4.964209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948761 5.275397 0.000000 4 O 2.827017 4.934062 4.195478 0.000000 5 H 3.702181 5.073088 4.277818 0.977930 0.000000 6 N 7.609705 7.033327 3.892794 4.849944 4.159663 7 N 5.593560 5.976943 3.879450 2.771673 1.973411 8 N 5.646101 6.184049 2.862959 2.969152 2.552049 9 N 2.567210 5.636046 5.387357 4.192601 5.145538 10 N 9.353632 11.747405 12.360936 11.736824 12.702561 11 C 6.846678 6.505656 4.324936 4.048405 3.204886 12 C 6.914546 6.812586 2.890991 4.276307 3.808560 13 C 4.691262 6.140985 2.742977 2.421537 2.515829 14 C 3.350535 4.912337 2.963059 1.379605 1.912134 15 C 3.671663 3.696575 2.422874 2.479938 2.917024 16 C 3.528521 2.338260 3.594808 2.807081 3.128772 17 C 4.628050 1.341141 3.982686 4.132827 4.346222 18 C 5.557216 2.407968 3.567730 5.048789 5.304167 19 C 5.759093 3.568191 2.346883 4.837983 5.071903 20 C 5.091409 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861958 3.276767 2.400160 3.206098 22 C 1.743937 5.000287 4.699227 2.898057 3.851237 23 C 1.714405 5.956629 7.080399 4.493683 5.400062 24 C 2.543601 6.140007 6.698592 4.927136 5.886534 25 C 3.989321 7.170790 7.764354 6.382782 7.345897 26 C 4.702002 8.073375 9.099641 7.342287 8.292084 27 C 6.078082 9.158700 10.152936 8.677724 9.634426 28 C 6.764620 9.436261 10.048125 9.152251 10.117567 29 C 6.301510 8.688710 8.864920 8.413098 9.369145 30 C 4.985030 7.536715 7.642643 7.028045 7.982734 31 C 8.198352 10.700442 11.314157 10.583359 11.548990 32 H 7.358983 6.765578 5.284478 4.628841 3.693245 33 H 7.415753 7.306760 2.672512 4.961343 4.648542 34 H 2.934995 2.589070 4.469952 2.438557 2.763217 35 H 6.161320 2.685848 4.499675 6.011726 6.319821 36 H 3.746357 5.606573 3.097216 3.329707 4.066619 37 H 2.445289 6.537962 8.108811 5.261945 6.110268 38 H 4.423422 8.101368 9.425851 7.190315 8.107812 39 H 6.776777 9.935918 11.167075 9.469446 10.413579 40 H 7.129246 9.155729 9.016907 9.036733 9.975723 41 H 4.920659 7.095810 6.719849 6.584386 7.511642 42 H 5.275676 6.510884 2.259382 3.356463 3.551139 43 H 4.719974 6.963453 3.799549 2.589456 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618918 6.142591 0.000000 10 N 15.688868 14.233520 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422440 12 C 1.321511 2.198775 1.341523 7.192209 14.598071 13 C 3.609480 2.431648 1.454621 4.895382 12.339105 14 C 4.488138 2.870346 2.438682 3.775505 11.377075 15 C 4.924408 3.711818 3.270466 3.608104 10.991684 16 C 5.565831 4.207823 4.201849 4.021687 11.134769 17 C 6.147578 5.150022 5.129412 4.815624 11.372521 18 C 6.398122 5.809580 5.488329 5.079289 11.233225 19 C 5.606514 5.273220 4.685768 5.041367 11.463937 20 C 4.703045 4.188579 3.472964 4.541486 11.511498 21 C 5.780638 4.331202 3.757641 2.409539 9.954888 22 C 7.087868 5.393827 5.042954 1.300279 8.874971 23 C 9.193834 7.252276 7.176966 2.307884 7.766437 24 C 9.304453 7.564458 7.249335 1.377683 6.863678 25 C 10.632737 8.976957 8.576165 2.459519 5.388706 26 C 11.809122 10.034557 9.738479 3.740805 4.831560 27 C 13.044712 11.337139 10.974264 4.879434 3.508943 28 C 13.219846 11.685830 11.179296 5.072689 2.596043 29 C 12.190252 10.801960 10.192244 4.226143 3.509797 30 C 10.861616 9.427694 8.851503 2.840425 4.833351 31 C 14.582157 13.094841 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182814 33 H 2.152160 3.226364 2.129239 7.332002 14.510177 34 H 5.894997 4.214727 4.477260 4.116580 11.220714 35 H 7.441441 6.893989 6.567410 5.477807 10.938738 36 H 6.024828 4.877571 4.033136 2.565617 9.716584 37 H 10.052837 8.029277 8.069304 3.351046 7.730369 38 H 11.846872 9.943941 9.783184 4.094966 5.635285 39 H 13.955641 12.176023 11.877782 5.845011 3.487529 40 H 12.512574 11.281429 10.571946 4.860840 3.489038 41 H 10.084633 8.801811 8.125703 2.466596 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125107 43 H 4.147165 2.791329 2.085828 5.110485 12.428359 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621131 1.516426 0.000000 15 C 4.647905 4.124069 2.680293 1.557453 0.000000 16 C 5.049914 5.058964 3.892550 2.586948 1.483312 17 C 5.760108 5.748451 4.984270 3.820740 2.455872 18 C 6.313650 5.870175 5.296403 4.363825 2.818296 19 C 5.746443 4.919458 4.477552 3.860361 2.418093 20 C 4.810174 3.856834 3.151130 2.664017 1.473462 21 C 5.480398 4.792418 2.596562 1.471149 1.575846 22 C 6.615744 6.176489 3.879455 2.616818 2.673011 23 C 8.507635 8.405158 6.080999 4.784746 4.870117 24 C 8.801963 8.378537 6.031582 4.829487 4.729148 25 C 10.202450 9.648819 7.308517 6.184284 5.972972 26 C 11.285508 10.869164 8.485098 7.328245 7.194303 27 C 12.578947 12.061825 9.689599 8.579901 8.373467 28 C 12.890047 12.166691 9.868003 8.845865 8.517314 29 C 11.963999 11.098973 8.885348 7.934002 7.524293 30 C 10.598087 9.794291 7.557695 6.563159 6.189223 31 C 14.290103 13.506025 11.229959 10.244081 9.880328 32 H 1.080290 3.136232 4.463325 4.878590 5.415054 33 H 3.151653 1.080343 2.873779 4.066948 4.436017 34 H 5.147543 5.493083 4.171405 2.767514 2.225507 35 H 7.380580 6.918975 6.322497 5.350971 3.796151 36 H 5.950125 4.885928 2.759038 2.183466 2.210291 37 H 9.279432 9.328201 7.024293 5.724352 5.842019 38 H 11.210365 10.981385 8.581476 7.379692 7.365476 39 H 13.431306 13.001465 10.604243 9.474259 9.314109 40 H 12.396164 11.381509 9.273447 8.418420 7.926511 41 H 9.922814 8.983643 6.847483 5.938806 5.480174 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898658 3.169925 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626883 2.650190 22 C 3.092063 4.135612 4.650923 4.581428 3.877636 23 C 4.717875 5.570415 6.309123 6.613158 6.136980 24 C 4.832090 5.572796 6.002663 6.183080 5.778282 25 C 6.092429 6.659720 6.901222 7.105759 6.848092 26 C 7.170104 7.726157 8.081733 8.394996 8.155457 27 C 8.378360 8.831604 9.054316 9.368305 9.219875 28 C 8.653534 9.007913 9.004734 9.229063 9.165642 29 C 7.795561 8.123141 7.972070 8.082838 8.033433 30 C 6.481383 6.907552 6.852168 6.937591 6.791337 31 C 10.020887 10.304077 10.217812 10.446474 10.450550 32 H 5.575787 6.209421 6.889927 6.476504 5.649836 33 H 5.543332 6.148788 6.025358 4.906038 3.891018 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727878 37 H 5.536809 6.331525 7.160076 7.571319 7.140294 38 H 7.223373 7.854095 8.393087 8.769665 8.466659 39 H 9.243795 9.698698 9.993640 10.365065 10.216831 40 H 8.290504 8.529858 8.197575 8.226348 8.252826 41 H 5.926664 6.327072 6.120549 6.070874 5.926299 42 H 4.311573 5.250155 5.265747 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230831 32 H 6.307777 7.332212 9.053350 9.470002 10.900773 33 H 5.003439 6.454748 8.788992 8.599178 9.773289 34 H 2.963985 3.065764 4.268612 4.684819 6.032768 35 H 4.862156 5.264425 6.676030 6.282088 6.995335 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944573 38 H 6.292934 4.840249 2.722845 2.734353 2.162112 39 H 8.228063 6.868843 5.068352 4.654512 3.406394 40 H 6.951572 6.156446 5.896750 4.634855 3.406445 41 H 4.471010 3.733547 4.038670 2.675805 2.146679 42 H 2.751549 4.143827 6.478742 6.199401 7.343637 43 H 3.082648 4.110008 6.087917 6.127006 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922094 13.243360 13.627512 12.754991 11.378657 33 H 11.051226 12.174173 12.159948 11.019249 9.770192 34 H 6.964221 8.243519 8.690991 7.976423 6.645852 35 H 8.124522 8.980968 8.850552 7.836050 6.842601 36 H 6.262156 7.326718 7.310498 6.225616 4.935252 37 H 2.912494 4.246261 5.282273 5.310435 4.312345 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602000 9.716914 9.742158 8.658653 7.391397 43 H 8.490015 9.705095 9.958713 9.056279 7.743270 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088241 5.542229 6.116198 0.000000 35 H 9.977905 7.926788 7.016521 4.185971 0.000000 36 H 8.629796 6.874839 4.862096 3.974841 5.106802 37 H 6.624617 9.746136 9.766716 4.959506 7.468624 38 H 4.587105 11.773279 11.261066 6.856943 8.500069 39 H 2.673357 14.056236 13.152368 9.028207 9.903609 40 H 2.673816 13.231935 11.204450 8.591791 7.996030 41 H 4.601125 10.751186 8.889224 6.242722 6.149335 42 H 11.050375 5.193886 2.567922 4.796739 6.233324 43 H 11.319848 4.805311 3.522059 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611036 2.251690 0.000000 39 H 8.325655 4.699125 2.460953 0.000000 40 H 6.548779 6.332362 4.958549 4.300514 0.000000 41 H 4.133228 4.785237 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829318 10.683381 8.927344 43 H 3.234453 6.967943 8.516870 10.571778 9.498304 41 42 43 41 H 0.000000 42 H 6.577020 0.000000 43 H 7.120520 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486812255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000022 0.000014 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2357 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000000238 -0.000000714 2 9 -0.000000294 0.000000640 0.000000434 3 9 -0.000000556 0.000001468 0.000000635 4 8 0.000000141 0.000000937 -0.000000797 5 1 0.000000114 0.000001289 -0.000000953 6 7 -0.000000554 0.000002732 -0.000000353 7 7 -0.000000081 0.000002127 -0.000000820 8 7 -0.000000106 0.000001871 -0.000000366 9 7 0.000000099 -0.000000577 -0.000000100 10 7 0.000000372 -0.000003586 0.000000874 11 6 -0.000000246 0.000002496 -0.000000774 12 6 -0.000000549 0.000002273 -0.000000141 13 6 -0.000000128 0.000001292 -0.000000412 14 6 -0.000000016 0.000000970 -0.000000363 15 6 -0.000000219 0.000000717 0.000000073 16 6 -0.000000175 0.000000733 0.000000044 17 6 -0.000000397 0.000000792 0.000000449 18 6 -0.000000594 0.000000614 0.000001050 19 6 -0.000000632 0.000000997 0.000001041 20 6 -0.000000583 0.000000978 0.000000613 21 6 -0.000000058 0.000000387 -0.000000047 22 6 0.000000183 -0.000000145 -0.000000245 23 6 0.000000458 -0.000000965 -0.000000716 24 6 0.000000370 -0.000001083 -0.000000205 25 6 0.000000369 -0.000001598 -0.000000005 26 6 0.000000509 -0.000002100 -0.000000175 27 6 0.000000567 -0.000002466 -0.000000007 28 6 0.000000358 -0.000002624 0.000000528 29 6 0.000000162 -0.000002259 0.000000824 30 6 0.000000213 -0.000001616 0.000000512 31 6 0.000000533 -0.000003297 0.000000561 32 1 -0.000000234 0.000002777 -0.000000922 33 1 -0.000000578 0.000002309 0.000000143 34 1 -0.000000010 0.000000596 -0.000000301 35 1 -0.000000630 0.000000436 0.000001298 36 1 -0.000000147 0.000000316 0.000000160 37 1 0.000000649 -0.000001195 -0.000000906 38 1 0.000000691 -0.000002031 -0.000000646 39 1 0.000000722 -0.000002938 -0.000000259 40 1 0.000000074 -0.000002262 0.000001078 41 1 0.000000057 -0.000001326 0.000000672 42 1 -0.000000277 0.000001278 -0.000000044 43 1 0.000000026 0.000001281 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003586 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000072 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 44 DE= -9.55D-12 DEPred=-4.85D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00129 0.00207 0.00339 0.00941 0.01075 Eigenvalues --- 0.01293 0.01558 0.01615 0.01670 0.01813 Eigenvalues --- 0.01843 0.01868 0.01955 0.02037 0.02078 Eigenvalues --- 0.02103 0.02145 0.02152 0.02182 0.02194 Eigenvalues --- 0.02208 0.02226 0.02254 0.02344 0.02411 Eigenvalues --- 0.02492 0.02533 0.02578 0.02613 0.02893 Eigenvalues --- 0.03157 0.03366 0.03816 0.05135 0.05604 Eigenvalues --- 0.05917 0.06364 0.06652 0.07330 0.08111 Eigenvalues --- 0.08412 0.08915 0.09190 0.10378 0.12635 Eigenvalues --- 0.13328 0.14722 0.15732 0.15848 0.15971 Eigenvalues --- 0.15999 0.16002 0.16007 0.16032 0.16129 Eigenvalues --- 0.16534 0.16748 0.17962 0.20440 0.20999 Eigenvalues --- 0.21990 0.22447 0.22769 0.22915 0.23714 Eigenvalues --- 0.23885 0.24217 0.24521 0.24698 0.24981 Eigenvalues --- 0.25091 0.25646 0.26134 0.26809 0.28356 Eigenvalues --- 0.29693 0.30158 0.31020 0.31547 0.32933 Eigenvalues --- 0.33250 0.33790 0.34347 0.34684 0.35001 Eigenvalues --- 0.35050 0.35167 0.35298 0.35343 0.35396 Eigenvalues --- 0.35443 0.35523 0.35667 0.35683 0.35939 Eigenvalues --- 0.36085 0.36096 0.37649 0.40123 0.42096 Eigenvalues --- 0.42500 0.43783 0.44975 0.45795 0.46339 Eigenvalues --- 0.46521 0.47753 0.48505 0.49041 0.49590 Eigenvalues --- 0.50861 0.51323 0.51809 0.52283 0.53504 Eigenvalues --- 0.54895 0.55585 0.56908 0.58719 0.61675 Eigenvalues --- 0.64574 0.67762 1.29809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.25203579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23765 0.76235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 2.45717 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0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.781614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606823 5.318279 7.278272 2 9 0 -1.117585 7.949381 3.830013 3 9 0 3.886701 9.618558 3.858108 4 8 0 3.104089 5.630772 4.900759 5 1 0 3.259493 5.388348 3.966185 6 7 0 5.281254 7.428697 0.957491 7 7 0 4.376829 6.028876 2.470981 8 7 0 4.959887 7.077841 3.090270 9 7 0 2.045530 7.545525 8.477221 10 7 0 -0.362078 9.394116 15.463712 11 6 0 4.592462 6.285995 1.193332 12 6 0 5.490416 7.901355 2.173730 13 6 0 4.932935 7.176714 4.541277 14 6 0 3.528686 6.933773 5.059554 15 6 0 2.414502 8.012839 4.918587 16 6 0 1.056034 7.523335 4.579229 17 6 0 0.112347 8.380446 4.146415 18 6 0 0.347016 9.811576 4.260688 19 6 0 1.636156 10.187600 4.203211 20 6 0 2.660905 9.352327 4.356319 21 6 0 3.059347 7.586272 6.291725 22 6 0 2.276068 6.926762 7.357082 23 6 0 0.975920 5.536118 8.857415 24 6 0 1.308883 6.770027 9.345532 25 6 0 0.949585 7.317670 10.667248 26 6 0 0.334642 6.521062 11.642180 27 6 0 -0.006383 7.050526 12.876483 28 6 0 0.270962 8.394681 13.152905 29 6 0 0.890047 9.199500 12.190643 30 6 0 1.225425 8.659667 10.957971 31 6 0 -0.079699 8.948470 14.433014 32 1 0 4.240151 5.626631 0.413497 33 1 0 6.002630 8.815455 2.436785 34 1 0 0.824403 6.471850 4.695385 35 1 0 -0.477006 10.448604 4.576554 36 1 0 3.686051 8.378494 6.689136 37 1 0 0.399297 4.753539 9.328244 38 1 0 0.125949 5.475439 11.443483 39 1 0 -0.481432 6.430875 13.628549 40 1 0 1.103101 10.239278 12.412100 41 1 0 1.704667 9.273143 10.204424 42 1 0 5.314120 8.155700 4.821087 43 1 0 5.575872 6.399889 4.964202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827017 4.934063 4.195478 0.000000 5 H 3.702182 5.073091 4.277820 0.977930 0.000000 6 N 7.609703 7.033324 3.892794 4.849943 4.159662 7 N 5.593561 5.976947 3.879454 2.771673 1.973411 8 N 5.646101 6.184050 2.862961 2.969152 2.552048 9 N 2.567210 5.636039 5.387354 4.192601 5.145538 10 N 9.353633 11.747383 12.360928 11.736825 12.702562 11 C 6.846679 6.505657 4.324940 4.048405 3.204885 12 C 6.914545 6.812581 2.890989 4.276306 3.808558 13 C 4.691262 6.140986 2.742978 2.421537 2.515828 14 C 3.350535 4.912338 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479937 2.917024 16 C 3.528523 2.338260 3.594808 2.807081 3.128774 17 C 4.628050 1.341141 3.982686 4.132827 4.346224 18 C 5.557216 2.407968 3.567730 5.048789 5.304169 19 C 5.759093 3.568192 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000285 4.699226 2.898057 3.851237 23 C 1.714405 5.956624 7.080397 4.493683 5.400062 24 C 2.543601 6.139998 6.698589 4.927137 5.886535 25 C 3.989321 7.170776 7.764350 6.382782 7.345897 26 C 4.702002 8.073351 9.099636 7.342289 8.292086 27 C 6.078082 9.158675 10.152930 8.677726 9.634428 28 C 6.764620 9.436242 10.048119 9.152252 10.117568 29 C 6.301510 8.688701 8.864914 8.413098 9.369145 30 C 4.985030 7.536709 7.642638 7.028044 7.982734 31 C 8.198352 10.700421 11.314150 10.583360 11.548991 32 H 7.358983 6.765581 5.284482 4.628841 3.693245 33 H 7.415751 7.306753 2.672506 4.961342 4.648541 34 H 2.934997 2.589070 4.469952 2.438557 2.763218 35 H 6.161319 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606571 3.097214 3.329707 4.066619 37 H 2.445289 6.537957 8.108810 5.261945 6.110269 38 H 4.423423 8.101338 9.425848 7.190319 8.107815 39 H 6.776777 9.935887 11.167069 9.469449 10.413581 40 H 7.129246 9.155724 9.016901 9.036732 9.975722 41 H 4.920660 7.095814 6.719845 6.584384 7.511641 42 H 5.275677 6.510885 2.259383 3.356463 3.551139 43 H 4.719974 6.963454 3.799549 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618919 6.142592 0.000000 10 N 15.688866 14.233522 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192208 14.598070 13 C 3.609480 2.431648 1.454621 4.895384 12.339110 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924405 3.711820 3.270465 3.608102 10.991679 16 C 5.565827 4.207825 4.201848 4.021683 11.134758 17 C 6.147574 5.150026 5.129412 4.815617 11.372503 18 C 6.398119 5.809584 5.488330 5.079280 11.233203 19 C 5.606513 5.273225 4.685769 5.041360 11.463919 20 C 4.703043 4.188582 3.472965 4.541482 11.511488 21 C 5.780636 4.331204 3.757641 2.409539 9.954888 22 C 7.087866 5.393828 5.042955 1.300279 8.874970 23 C 9.193832 7.252277 7.176967 2.307884 7.766437 24 C 9.304451 7.564460 7.249337 1.377683 6.863678 25 C 10.632736 8.976959 8.576167 2.459519 5.388706 26 C 11.809121 10.034561 9.738483 3.740806 4.831560 27 C 13.044712 11.337142 10.974268 4.879435 3.508943 28 C 13.219844 11.685832 11.179298 5.072689 2.596043 29 C 12.190248 10.801960 10.192243 4.226143 3.509796 30 C 10.861613 9.427694 8.851502 2.840424 4.833351 31 C 14.582155 13.094843 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182813 33 H 2.152160 3.226364 2.129239 7.332001 14.510175 34 H 5.894992 4.214728 4.477259 4.116577 11.220706 35 H 7.441438 6.893993 6.567411 5.477797 10.938710 36 H 6.024827 4.877572 4.033137 2.565618 9.716585 37 H 10.052835 8.029278 8.069305 3.351046 7.730369 38 H 11.846874 9.943946 9.783190 4.094967 5.635285 39 H 13.955641 12.176027 11.877788 5.845012 3.487529 40 H 12.512569 11.281428 10.571943 4.860838 3.489038 41 H 10.084628 8.801810 8.125700 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125113 43 H 4.147166 2.791327 2.085828 5.110489 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647904 4.124065 2.680293 1.557453 0.000000 16 C 5.049914 5.058959 3.892550 2.586948 1.483312 17 C 5.760109 5.748447 4.984271 3.820740 2.455871 18 C 6.313652 5.870170 5.296403 4.363824 2.818295 19 C 5.746446 4.919454 4.477553 3.860361 2.418093 20 C 4.810176 3.856831 3.151130 2.664017 1.473462 21 C 5.480399 4.792417 2.596563 1.471149 1.575847 22 C 6.615744 6.176488 3.879456 2.616818 2.673011 23 C 8.507635 8.405157 6.081001 4.784747 4.870116 24 C 8.801962 8.378536 6.031585 4.829487 4.729146 25 C 10.202450 9.648818 7.308520 6.184284 5.972969 26 C 11.285508 10.869165 8.485105 7.328247 7.194298 27 C 12.578947 12.061826 9.689606 8.579903 8.373461 28 C 12.890046 12.166690 9.868007 8.845866 8.517310 29 C 11.963998 11.098970 8.885348 7.934001 7.524290 30 C 10.598086 9.794288 7.557694 6.563158 6.189221 31 C 14.290103 13.506024 11.229964 10.244081 9.880323 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873779 4.066946 4.436011 34 H 5.147542 5.493078 4.171405 2.767515 2.225507 35 H 7.380583 6.918971 6.322497 5.350971 3.796150 36 H 5.950125 4.885927 2.759039 2.183465 2.210291 37 H 9.279432 9.328200 7.024294 5.724353 5.842018 38 H 11.210367 10.981388 8.581486 7.379695 7.365470 39 H 13.431307 13.001468 10.604252 9.474262 9.314102 40 H 12.396162 11.381504 9.273445 8.418418 7.926509 41 H 9.922812 8.983638 6.847479 5.938804 5.480175 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898657 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626882 2.650190 22 C 3.092063 4.135610 4.650920 4.581425 3.877634 23 C 4.717873 5.570411 6.309117 6.613154 6.136977 24 C 4.832086 5.572788 6.002654 6.183072 5.778277 25 C 6.092422 6.659709 6.901208 7.105748 6.848086 26 C 7.170093 7.726138 8.081711 8.394981 8.155448 27 C 8.378348 8.831584 9.054293 9.368288 9.219866 28 C 8.653525 9.007897 9.004715 9.229048 9.165634 29 C 7.795557 8.123132 7.972058 8.082828 8.033426 30 C 6.481381 6.907547 6.852160 6.937584 6.791332 31 C 10.020877 10.304060 10.217791 10.446457 10.450541 32 H 5.575788 6.209423 6.889931 6.476508 5.649838 33 H 5.543325 6.148781 6.025351 4.906031 3.891011 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370382 3.695235 2.727876 37 H 5.536806 6.331520 7.160070 7.571315 7.140292 38 H 7.223359 7.854072 8.393063 8.769648 8.466650 39 H 9.243780 9.698674 9.993613 10.365045 10.216821 40 H 8.290502 8.529853 8.197567 8.226340 8.252820 41 H 5.926667 6.327074 6.120550 6.070872 5.926297 42 H 4.311574 5.250156 5.265748 4.247095 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974001 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307777 7.332212 9.053350 9.470002 10.900773 33 H 5.003436 6.454746 8.788990 8.599176 9.773288 34 H 2.963985 3.065764 4.268611 4.684816 6.032763 35 H 4.862154 5.264421 6.676023 6.282076 6.995318 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162112 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733546 4.038671 2.675805 2.146680 42 H 2.751550 4.143829 6.478744 6.199404 7.343640 43 H 3.082649 4.110009 6.087920 6.127010 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627512 12.754990 11.378656 33 H 11.051227 12.174174 12.159946 11.019245 9.770188 34 H 6.964211 8.243509 8.690984 7.976420 6.645852 35 H 8.124496 8.980938 8.850528 7.836036 6.842591 36 H 6.262160 7.326721 7.310500 6.225614 4.935250 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602008 9.716922 9.742163 8.658654 7.391397 43 H 8.490027 9.705107 9.958721 9.056281 7.743271 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088234 5.542229 6.116192 0.000000 35 H 9.977879 7.926792 7.016514 4.185971 0.000000 36 H 8.629797 6.874840 4.862094 3.974842 5.106799 37 H 6.624618 9.746136 9.766715 4.959505 7.468617 38 H 4.587105 11.773279 11.261070 6.856930 8.500038 39 H 2.673357 14.056236 13.152371 9.028195 9.903575 40 H 2.673816 13.231933 11.204444 8.591791 7.996020 41 H 4.601124 10.751185 8.889217 6.242725 6.149336 42 H 11.050380 5.193886 2.567922 4.796740 6.233325 43 H 11.319856 4.805310 3.522062 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611042 2.251687 0.000000 39 H 8.325659 4.699124 2.460952 0.000000 40 H 6.548776 6.332364 4.958549 4.300514 0.000000 41 H 4.133223 4.785239 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829328 10.683390 8.927343 43 H 3.234455 6.967946 8.516886 10.571793 9.498303 41 42 43 41 H 0.000000 42 H 6.577016 0.000000 43 H 7.120516 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489639540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000017 -0.000011 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3335 3255. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000000249 -0.000000780 2 9 -0.000000299 0.000000640 0.000000405 3 9 -0.000000565 0.000001438 0.000000610 4 8 0.000000217 0.000000943 -0.000000868 5 1 0.000000084 0.000001304 -0.000000898 6 7 -0.000000448 0.000002722 -0.000000342 7 7 -0.000000123 0.000002082 -0.000000836 8 7 -0.000000243 0.000001929 -0.000000348 9 7 0.000000116 -0.000000596 -0.000000076 10 7 0.000000460 -0.000003634 0.000000911 11 6 -0.000000279 0.000002532 -0.000000696 12 6 -0.000000462 0.000002227 -0.000000218 13 6 -0.000000158 0.000001329 -0.000000410 14 6 -0.000000071 0.000000800 -0.000000333 15 6 -0.000000160 0.000000875 0.000000219 16 6 -0.000000203 0.000000752 0.000000086 17 6 -0.000000379 0.000000626 0.000000464 18 6 -0.000000516 0.000000809 0.000000983 19 6 -0.000000672 0.000000889 0.000001010 20 6 -0.000000581 0.000000990 0.000000647 21 6 -0.000000032 0.000000422 -0.000000186 22 6 0.000000136 -0.000000130 -0.000000198 23 6 0.000000497 -0.000000944 -0.000000728 24 6 0.000000359 -0.000001058 -0.000000196 25 6 0.000000346 -0.000001597 -0.000000000 26 6 0.000000581 -0.000002096 -0.000000261 27 6 0.000000606 -0.000002604 0.000000021 28 6 0.000000401 -0.000002670 0.000000465 29 6 0.000000175 -0.000002154 0.000000686 30 6 0.000000151 -0.000001678 0.000000463 31 6 0.000000380 -0.000003169 0.000000726 32 1 -0.000000230 0.000002770 -0.000000907 33 1 -0.000000559 0.000002307 0.000000167 34 1 -0.000000019 0.000000602 -0.000000303 35 1 -0.000000659 0.000000429 0.000001278 36 1 -0.000000144 0.000000301 0.000000191 37 1 0.000000668 -0.000001188 -0.000000902 38 1 0.000000749 -0.000002027 -0.000000610 39 1 0.000000784 -0.000002952 -0.000000201 40 1 0.000000022 -0.000002238 0.000001086 41 1 -0.000000010 -0.000001312 0.000000653 42 1 -0.000000301 0.000001296 -0.000000043 43 1 0.000000048 0.000001282 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000043 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 45 DE= -1.23D-11 DEPred=-1.78D-11 R= 6.89D-01 Trust test= 6.89D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00175 0.00216 0.00377 0.00918 0.01047 Eigenvalues --- 0.01278 0.01555 0.01605 0.01671 0.01814 Eigenvalues --- 0.01850 0.01866 0.01954 0.02032 0.02075 Eigenvalues --- 0.02103 0.02145 0.02152 0.02182 0.02194 Eigenvalues --- 0.02208 0.02224 0.02250 0.02325 0.02413 Eigenvalues --- 0.02490 0.02534 0.02578 0.02613 0.02900 Eigenvalues --- 0.03326 0.03369 0.03849 0.05185 0.05596 Eigenvalues --- 0.05919 0.06354 0.06602 0.07270 0.08140 Eigenvalues --- 0.08408 0.08821 0.09165 0.10301 0.12562 Eigenvalues --- 0.13341 0.14666 0.15707 0.15848 0.15968 Eigenvalues --- 0.16000 0.16002 0.16007 0.16014 0.16131 Eigenvalues --- 0.16527 0.16706 0.17937 0.20418 0.20989 Eigenvalues --- 0.21991 0.22434 0.22752 0.22913 0.23679 Eigenvalues --- 0.23891 0.24179 0.24532 0.24680 0.24981 Eigenvalues --- 0.25082 0.25602 0.26138 0.26889 0.28355 Eigenvalues --- 0.29704 0.30205 0.30901 0.31557 0.32937 Eigenvalues --- 0.33270 0.33852 0.34317 0.34697 0.35004 Eigenvalues --- 0.35052 0.35169 0.35300 0.35348 0.35396 Eigenvalues --- 0.35443 0.35517 0.35680 0.35708 0.35946 Eigenvalues --- 0.36086 0.36136 0.37705 0.39986 0.42053 Eigenvalues --- 0.42500 0.43920 0.44919 0.45795 0.46220 Eigenvalues --- 0.46499 0.47741 0.48518 0.48853 0.49447 Eigenvalues --- 0.50871 0.51180 0.51778 0.52246 0.53448 Eigenvalues --- 0.54882 0.55554 0.56929 0.58710 0.61630 Eigenvalues --- 0.64581 0.67723 1.29770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.71571367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75311262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 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0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.939190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606802 5.318283 7.278268 2 9 0 -1.117584 7.949395 3.829995 3 9 0 3.886708 9.618550 3.858104 4 8 0 3.104076 5.630770 4.900756 5 1 0 3.259470 5.388353 3.966179 6 7 0 5.281290 7.428689 0.957502 7 7 0 4.376806 6.028891 2.470979 8 7 0 4.959887 7.077837 3.090277 9 7 0 2.045516 7.545527 8.477218 10 7 0 -0.362052 9.394105 15.463726 11 6 0 4.592461 6.286006 1.193333 12 6 0 5.490452 7.901337 2.173745 13 6 0 4.932929 7.176705 4.541284 14 6 0 3.528677 6.933769 5.059554 15 6 0 2.414500 8.012840 4.918584 16 6 0 1.056031 7.523342 4.579222 17 6 0 0.112349 8.380456 4.146401 18 6 0 0.347024 9.811586 4.260671 19 6 0 1.636165 10.187603 4.203199 20 6 0 2.660911 9.352326 4.356313 21 6 0 3.059337 7.586270 6.291724 22 6 0 2.276052 6.926764 7.357078 23 6 0 0.975903 5.536123 8.857412 24 6 0 1.308870 6.770030 9.345530 25 6 0 0.949578 7.317671 10.667249 26 6 0 0.334684 6.521048 11.642199 27 6 0 -0.006334 7.050511 12.876506 28 6 0 0.270969 8.394677 13.152911 29 6 0 0.890005 9.199511 12.190630 30 6 0 1.225377 8.659680 10.957955 31 6 0 -0.079682 8.948463 14.433024 32 1 0 4.240138 5.626655 0.413492 33 1 0 6.002690 8.815421 2.436809 34 1 0 0.824394 6.471858 4.695380 35 1 0 -0.476997 10.448617 4.576531 36 1 0 3.686045 8.378489 6.689138 37 1 0 0.399277 4.753545 9.328242 38 1 0 0.126029 5.475415 11.443516 39 1 0 -0.481342 6.430848 13.628588 40 1 0 1.103027 10.239298 12.412074 41 1 0 1.704583 9.273167 10.204393 42 1 0 5.314115 8.155690 4.821099 43 1 0 5.575863 6.399878 4.964211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948764 5.275396 0.000000 4 O 2.827020 4.934062 4.195477 0.000000 5 H 3.702183 5.073074 4.277813 0.977930 0.000000 6 N 7.609714 7.033344 3.892793 4.849950 4.159671 7 N 5.593560 5.976921 3.879429 2.771670 1.973411 8 N 5.646103 6.184048 2.862952 2.969153 2.552054 9 N 2.567210 5.636043 5.387358 4.192603 5.145538 10 N 9.353633 11.747413 12.360939 11.736826 12.702562 11 C 6.846684 6.505648 4.324920 4.048408 3.204890 12 C 6.914554 6.812607 2.891000 4.276313 3.808568 13 C 4.691262 6.140984 2.742977 2.421537 2.515834 14 C 3.350536 4.912337 2.963060 1.379605 1.912133 15 C 3.671665 3.696575 2.422874 2.479938 2.917016 16 C 3.528524 2.338260 3.594808 2.807082 3.128761 17 C 4.628053 1.341141 3.982685 4.132827 4.346209 18 C 5.557221 2.407968 3.567729 5.048789 5.304155 19 C 5.759097 3.568191 2.346882 4.837983 5.071893 20 C 5.091412 4.064757 1.349692 3.787189 4.027849 21 C 2.868256 4.861958 3.276769 2.400161 3.206096 22 C 1.743938 5.000285 4.699229 2.898059 3.851236 23 C 1.714405 5.956634 7.080402 4.493686 5.400063 24 C 2.543601 6.140009 6.698595 4.927139 5.886535 25 C 3.989321 7.170793 7.764357 6.382784 7.345897 26 C 4.702002 8.073400 9.099645 7.342288 8.292084 27 C 6.078083 9.158724 10.152940 8.677725 9.634427 28 C 6.764620 9.436266 10.048128 9.152253 10.117567 29 C 6.301510 8.688695 8.864921 8.413102 9.369146 30 C 4.985029 7.536696 7.642644 7.028049 7.982735 31 C 8.198352 10.700449 11.314160 10.583362 11.548990 32 H 7.358988 6.765560 5.284458 4.628843 3.693248 33 H 7.415763 7.306796 2.672541 4.961351 4.648551 34 H 2.934997 2.589070 4.469952 2.438557 2.763207 35 H 6.161325 2.685848 4.499675 6.011727 6.319809 36 H 3.746356 5.606573 3.097220 3.329708 4.066619 37 H 2.445289 6.537969 8.108814 5.261948 6.110271 38 H 4.423423 8.101410 9.425856 7.190314 8.107812 39 H 6.776777 9.935955 11.167080 9.469446 10.413579 40 H 7.129245 9.155700 9.016907 9.036738 9.975724 41 H 4.920658 7.095770 6.719848 6.584391 7.511643 42 H 5.275674 6.510883 2.259383 3.356462 3.551142 43 H 4.719974 6.963453 3.799548 2.589456 2.717523 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187185 6.618913 6.142591 0.000000 10 N 15.688872 14.233515 13.667128 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192215 14.598074 13 C 3.609479 2.431649 1.454621 4.895381 12.339102 14 C 4.488143 2.870340 2.438682 3.775505 11.377074 15 C 4.924417 3.711802 3.270463 3.608103 10.991686 16 C 5.565845 4.207805 4.201848 4.021684 11.134772 17 C 6.147592 5.149999 5.129410 4.815621 11.372528 18 C 6.398133 5.809555 5.488325 5.079288 11.233233 19 C 5.606522 5.273195 4.685762 5.041366 11.463943 20 C 4.703050 4.188557 3.472959 4.541486 11.511502 21 C 5.780642 4.331195 3.757640 2.409539 9.954888 22 C 7.087874 5.393822 5.042954 1.300279 8.874971 23 C 9.193843 7.252275 7.176967 2.307884 7.766437 24 C 9.304459 7.564455 7.249335 1.377683 6.863678 25 C 10.632743 8.976953 8.576164 2.459519 5.388706 26 C 11.809126 10.034553 9.738474 3.740803 4.831560 27 C 13.044717 11.337135 10.974259 4.879433 3.508943 28 C 13.219850 11.685825 11.179294 5.072690 2.596043 29 C 12.190256 10.801955 10.192245 4.226145 3.509797 30 C 10.861621 9.427689 8.851505 2.840427 4.833352 31 C 14.582161 13.094836 12.552068 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574503 16.182812 33 H 2.152160 3.226363 2.129239 7.332012 14.510183 34 H 5.895013 4.214714 4.477262 4.116576 11.220716 35 H 7.441452 6.893964 6.567406 5.477806 10.938749 36 H 6.024830 4.877564 4.033134 2.565617 9.716582 37 H 10.052847 8.029278 8.069306 3.351046 7.730368 38 H 11.846876 9.943936 9.783176 4.094963 5.635286 39 H 13.955645 12.176018 11.877776 5.845010 3.487529 40 H 12.512578 11.281424 10.571949 4.860842 3.489038 41 H 10.084638 8.801807 8.125708 2.466599 5.652096 42 H 3.931537 3.305282 2.069538 4.941988 12.125101 43 H 4.147160 2.791340 2.085829 5.110487 12.428357 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061884 3.621139 1.516425 0.000000 15 C 4.647898 4.124082 2.680291 1.557453 0.000000 16 C 5.049909 5.058981 3.892549 2.586948 1.483312 17 C 5.760098 5.748471 4.984270 3.820740 2.455872 18 C 6.313636 5.870193 5.296401 4.363825 2.818296 19 C 5.746428 4.919474 4.477551 3.860361 2.418093 20 C 4.810161 3.856848 3.151128 2.664018 1.473462 21 C 5.480396 4.792425 2.596561 1.471149 1.575846 22 C 6.615745 6.176496 3.879454 2.616818 2.673011 23 C 8.507639 8.405165 6.080998 4.784746 4.870120 24 C 8.801964 8.378543 6.031581 4.829487 4.729149 25 C 10.202451 9.648824 7.308515 6.184284 5.972973 26 C 11.285509 10.869166 8.485089 7.328243 7.194309 27 C 12.578947 12.061826 9.689591 8.579899 8.373473 28 C 12.890046 12.166695 9.868001 8.845865 8.517316 29 C 11.963997 11.098980 8.885351 7.934004 7.524289 30 C 10.598086 9.794299 7.557700 6.563162 6.189218 31 C 14.290102 13.506028 11.229956 10.244081 9.880330 32 H 1.080290 3.136232 4.463326 4.878588 5.415043 33 H 3.151653 1.080343 2.873777 4.066958 4.436040 34 H 5.147543 5.493100 4.171405 2.767514 2.225508 35 H 7.380566 6.918993 6.322496 5.350972 3.796151 36 H 5.950121 4.885932 2.759036 2.183466 2.210291 37 H 9.279438 9.328209 7.024292 5.724353 5.842022 38 H 11.210367 10.981384 8.581462 7.379687 7.365485 39 H 13.431307 13.001465 10.604232 9.474256 9.314117 40 H 12.396161 11.381518 9.273454 8.418423 7.926504 41 H 9.922811 8.983654 6.847494 5.938811 5.480163 42 H 4.144537 2.665384 1.087203 2.176635 2.904768 43 H 3.898662 3.169917 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636258 3.730667 4.053868 3.626884 2.650191 22 C 3.092062 4.135611 4.650923 4.581428 3.877637 23 C 4.717878 5.570420 6.309129 6.613163 6.136983 24 C 4.832091 5.572798 6.002667 6.183082 5.778284 25 C 6.092430 6.659723 6.901226 7.105762 6.848094 26 C 7.170117 7.726177 8.081754 8.395011 8.155465 27 C 8.378372 8.831623 9.054337 9.368320 9.219883 28 C 8.653536 9.007917 9.004740 9.229068 9.165645 29 C 7.795553 8.123129 7.972059 8.082830 8.033429 30 C 6.481372 6.907537 6.852154 6.937581 6.791333 31 C 10.020890 10.304083 10.217819 10.446479 10.450554 32 H 5.575775 6.209402 6.889904 6.476481 5.649816 33 H 5.543360 6.148823 6.025395 4.906074 3.891048 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370387 3.695240 2.727881 37 H 5.536813 6.331531 7.160083 7.571324 7.140298 38 H 7.223396 7.854128 8.393121 8.769688 8.466671 39 H 9.243813 9.698727 9.993670 10.365086 10.216843 40 H 8.290488 8.529835 8.197552 8.226333 8.252818 41 H 5.926640 6.327038 6.120515 6.070850 5.926287 42 H 4.311572 5.250153 5.265745 4.247092 2.947450 43 H 4.673251 5.868687 6.282951 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098034 4.721840 3.022628 2.507133 1.401153 27 C 7.283182 5.974000 4.405823 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488886 5.518127 4.953598 3.764627 2.421892 30 C 5.127312 4.131976 3.772417 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230831 32 H 6.307772 7.332211 9.053354 9.470002 10.900773 33 H 5.003450 6.454759 8.789001 8.599186 9.773297 34 H 2.963983 3.065761 4.268614 4.684818 6.032768 35 H 4.862157 5.264425 6.676037 6.282092 6.995340 36 H 1.085500 2.131133 4.486126 3.910821 4.943577 37 H 4.931602 3.482908 1.080095 2.212209 2.944573 38 H 6.292930 4.840246 2.722849 2.734353 2.162112 39 H 8.228061 6.868842 5.068354 4.654513 3.406394 40 H 6.951575 6.156448 5.896748 4.634855 3.406445 41 H 4.471014 3.733549 4.038667 2.675805 2.146679 42 H 2.751545 4.143825 6.478738 6.199397 7.343632 43 H 3.082648 4.110010 6.087916 6.127006 7.400641 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922096 13.243361 13.627510 12.754986 11.378652 33 H 11.051228 12.174176 12.159954 11.019260 9.770205 34 H 6.964232 8.243529 8.690992 7.976413 6.645841 35 H 8.124549 8.980994 8.850560 7.836037 6.842584 36 H 6.262150 7.326712 7.310497 6.225619 4.935256 37 H 2.912496 4.246263 5.282272 5.310432 4.312342 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394223 2.148045 1.083448 42 H 8.601988 9.716902 9.742152 8.658655 7.391400 43 H 8.490004 9.705084 9.958711 9.056287 7.743281 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450730 4.167569 0.000000 34 H 10.088243 5.542224 6.116223 0.000000 35 H 9.977915 7.926764 7.016558 4.185971 0.000000 36 H 8.629794 6.874834 4.862104 3.974841 5.106805 37 H 6.624616 9.746143 9.766726 4.959510 7.468632 38 H 4.587105 11.773283 11.261064 6.856964 8.500110 39 H 2.673356 14.056239 13.152368 9.028224 9.903647 40 H 2.673816 13.231928 11.204465 8.591775 7.996001 41 H 4.601125 10.751179 8.889242 6.242699 6.149294 42 H 11.050369 5.193885 2.567921 4.796738 6.233322 43 H 11.319846 4.805317 3.522043 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559490 0.000000 38 H 6.611026 2.251698 0.000000 39 H 8.325646 4.699128 2.460953 0.000000 40 H 6.548785 6.332358 4.958549 4.300514 0.000000 41 H 4.133239 4.785232 4.295367 4.958039 2.483774 42 H 2.487935 7.486292 8.829299 10.683364 8.927351 43 H 3.234453 6.967943 8.516849 10.571761 9.498319 41 42 43 41 H 0.000000 42 H 6.577031 0.000000 43 H 7.120541 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485530759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000035 0.000023 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2079 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1927 1804. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000000188 -0.000000814 2 9 -0.000000385 0.000000602 0.000000415 3 9 -0.000000569 0.000001393 0.000000670 4 8 -0.000000127 0.000000926 -0.000000599 5 1 0.000000243 0.000001242 -0.000000993 6 7 -0.000000592 0.000002720 -0.000000379 7 7 -0.000000207 0.000002021 -0.000000668 8 7 0.000000013 0.000001707 -0.000000520 9 7 0.000000197 -0.000000613 0.000000110 10 7 0.000000372 -0.000003596 0.000000865 11 6 -0.000000076 0.000002610 -0.000000740 12 6 -0.000000615 0.000002473 -0.000000147 13 6 -0.000000174 0.000001306 -0.000000393 14 6 0.000000167 0.000001166 -0.000000485 15 6 -0.000000439 0.000000621 0.000000116 16 6 -0.000000103 0.000000619 0.000000059 17 6 -0.000000276 0.000000974 0.000000452 18 6 -0.000000737 0.000000550 0.000001007 19 6 -0.000000639 0.000000890 0.000001051 20 6 -0.000000388 0.000001140 0.000000589 21 6 -0.000000235 0.000000301 0.000000032 22 6 0.000000228 -0.000000169 -0.000000339 23 6 0.000000383 -0.000000945 -0.000000565 24 6 0.000000381 -0.000001050 -0.000000292 25 6 0.000000352 -0.000001635 -0.000000010 26 6 0.000000563 -0.000002109 -0.000000154 27 6 0.000000557 -0.000002688 -0.000000112 28 6 0.000000385 -0.000002589 0.000000481 29 6 0.000000237 -0.000002206 0.000000699 30 6 0.000000178 -0.000001569 0.000000489 31 6 0.000000517 -0.000003224 0.000000685 32 1 -0.000000228 0.000002796 -0.000000893 33 1 -0.000000565 0.000002263 0.000000080 34 1 0.000000005 0.000000620 -0.000000285 35 1 -0.000000623 0.000000479 0.000001302 36 1 -0.000000154 0.000000329 0.000000095 37 1 0.000000631 -0.000001195 -0.000000954 38 1 0.000000690 -0.000002019 -0.000000633 39 1 0.000000719 -0.000002961 -0.000000227 40 1 0.000000059 -0.000002221 0.000001074 41 1 0.000000019 -0.000001313 0.000000720 42 1 -0.000000190 0.000001251 -0.000000074 43 1 -0.000000064 0.000001291 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000055 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 46 DE= -1.14D-11 DEPred=-1.94D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00279 0.00308 0.00935 0.01046 Eigenvalues --- 0.01296 0.01558 0.01607 0.01684 0.01814 Eigenvalues --- 0.01849 0.01865 0.01954 0.02037 0.02074 Eigenvalues --- 0.02103 0.02145 0.02153 0.02183 0.02195 Eigenvalues --- 0.02208 0.02226 0.02252 0.02323 0.02412 Eigenvalues --- 0.02493 0.02535 0.02579 0.02615 0.02910 Eigenvalues --- 0.03225 0.03376 0.03864 0.05189 0.05579 Eigenvalues --- 0.05920 0.06364 0.06644 0.07311 0.08125 Eigenvalues --- 0.08377 0.08713 0.09183 0.10394 0.12539 Eigenvalues --- 0.13296 0.14689 0.15727 0.15857 0.15964 Eigenvalues --- 0.15999 0.16003 0.16007 0.16022 0.16134 Eigenvalues --- 0.16495 0.16756 0.17948 0.20446 0.20995 Eigenvalues --- 0.21987 0.22473 0.22766 0.22906 0.23698 Eigenvalues --- 0.23875 0.24204 0.24518 0.24719 0.24981 Eigenvalues --- 0.25079 0.25662 0.26143 0.26877 0.28368 Eigenvalues --- 0.29596 0.30084 0.30993 0.31556 0.32951 Eigenvalues --- 0.33111 0.33542 0.34333 0.34708 0.34999 Eigenvalues --- 0.35050 0.35164 0.35301 0.35345 0.35396 Eigenvalues --- 0.35443 0.35505 0.35618 0.35690 0.35932 Eigenvalues --- 0.36078 0.36125 0.37520 0.40072 0.42028 Eigenvalues --- 0.42498 0.43666 0.44953 0.45793 0.46358 Eigenvalues --- 0.46513 0.47709 0.48391 0.49077 0.49437 Eigenvalues --- 0.50904 0.51260 0.51800 0.52269 0.53448 Eigenvalues --- 0.54932 0.55570 0.56917 0.58714 0.61622 Eigenvalues --- 0.64601 0.67457 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.39495422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92687975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 -0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A26 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A27 2.14689 -0.00000 0.00000 0.00000 0.00000 2.14689 A28 1.94534 0.00000 0.00000 0.00000 0.00000 1.94534 A29 2.07692 -0.00000 0.00000 0.00000 0.00000 2.07692 A30 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A31 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A33 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A35 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A36 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A37 2.01150 -0.00000 0.00000 0.00000 0.00000 2.01151 A38 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 A39 2.18318 -0.00000 0.00000 -0.00000 -0.00000 2.18318 A40 2.16277 0.00000 0.00000 -0.00000 -0.00000 2.16277 A41 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 0.00000 0.00000 0.00000 0.00000 2.13298 A43 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A44 2.18342 0.00000 0.00000 0.00000 0.00000 2.18342 A45 2.03325 -0.00000 0.00000 -0.00000 -0.00000 2.03325 A46 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A47 1.93661 0.00000 0.00000 -0.00000 -0.00000 1.93661 A48 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A49 1.99303 -0.00000 0.00000 -0.00000 -0.00000 1.99303 A50 2.19259 -0.00000 0.00000 0.00000 0.00000 2.19259 A51 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A52 1.93230 -0.00000 0.00000 -0.00000 -0.00000 1.93230 A53 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A54 2.24963 0.00000 0.00000 0.00000 0.00000 2.24963 A55 1.99649 0.00000 0.00000 -0.00000 -0.00000 1.99649 A56 2.07829 -0.00000 0.00000 -0.00000 -0.00000 2.07829 A57 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 A58 2.11680 -0.00000 0.00000 0.00000 0.00000 2.11680 A59 2.08720 -0.00000 0.00000 0.00000 0.00000 2.08720 A60 2.07919 0.00000 0.00000 -0.00000 -0.00000 2.07919 A61 2.10664 -0.00000 0.00000 0.00000 0.00000 2.10664 A62 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A63 2.07624 0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A65 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A66 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A67 2.09927 0.00000 0.00000 -0.00000 -0.00000 2.09927 A68 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A69 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A70 2.08802 -0.00000 0.00000 0.00000 0.00000 2.08802 A71 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A72 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A73 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A74 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A75 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A76 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00950 0.00000 0.00000 0.00000 0.00000 0.00951 D2 3.13883 0.00000 0.00000 0.00001 0.00001 3.13884 D3 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D4 3.12639 -0.00000 0.00000 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1.21509 D23 2.29446 -0.00000 0.00000 -0.00003 -0.00003 2.29443 D24 0.14269 -0.00000 0.00000 -0.00003 -0.00003 0.14265 D25 -1.93464 -0.00000 0.00000 -0.00003 -0.00003 -1.93468 D26 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D27 -3.13547 -0.00000 0.00000 -0.00001 -0.00001 -3.13547 D28 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D29 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13756 D30 1.20094 0.00000 0.00000 -0.00000 -0.00000 1.20094 D31 -1.30457 0.00000 0.00000 -0.00000 -0.00000 -1.30457 D32 -2.60805 0.00000 0.00000 -0.00000 -0.00000 -2.60805 D33 -2.97424 0.00000 0.00000 -0.00000 -0.00000 -2.97424 D34 0.80343 0.00000 0.00000 0.00000 0.00000 0.80343 D35 -0.50005 -0.00000 0.00000 -0.00000 -0.00000 -0.50005 D36 -0.87132 -0.00000 0.00000 -0.00000 -0.00000 -0.87132 D37 2.90635 -0.00000 0.00000 0.00000 0.00000 2.90635 D38 1.60287 -0.00000 0.00000 -0.00000 -0.00000 1.60287 D39 -0.04205 -0.00000 0.00000 -0.00000 -0.00000 -0.04205 D40 -2.56143 -0.00000 0.00000 -0.00001 -0.00001 -2.56144 D41 2.45359 0.00000 0.00000 -0.00000 -0.00000 2.45359 D42 -0.06579 -0.00000 0.00000 -0.00001 -0.00001 -0.06580 D43 0.07381 -0.00000 0.00000 -0.00000 -0.00000 0.07381 D44 2.66576 0.00000 0.00000 0.00000 0.00000 2.66576 D45 -2.39257 -0.00000 0.00000 0.00000 0.00000 -2.39257 D46 0.19938 -0.00000 0.00000 0.00000 0.00000 0.19938 D47 -2.88043 -0.00000 0.00000 -0.00001 -0.00001 -2.88044 D48 0.27584 0.00000 0.00000 -0.00000 -0.00000 0.27583 D49 -0.29176 -0.00000 0.00000 -0.00000 -0.00000 -0.29176 D50 2.86451 0.00000 0.00000 0.00000 0.00000 2.86451 D51 2.28490 -0.00000 0.00000 -0.00001 -0.00001 2.28489 D52 -0.84202 -0.00000 0.00000 -0.00001 -0.00001 -0.84202 D53 0.08207 0.00000 0.00000 0.00000 0.00000 0.08208 D54 3.07670 0.00000 0.00000 0.00001 0.00001 3.07671 D55 -2.46498 -0.00000 0.00000 -0.00000 -0.00000 -2.46498 D56 0.52965 -0.00000 0.00000 0.00000 0.00000 0.52965 D57 1.25231 -0.00000 0.00000 0.00000 0.00000 1.25231 D58 -2.03625 0.00000 0.00000 0.00000 0.00000 -2.03624 D59 -0.19979 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0.00000 -0.00000 -0.00000 1.18853 D78 -1.96600 0.00000 0.00000 0.00000 0.00000 -1.96600 D79 -2.74432 -0.00000 0.00000 -0.00000 -0.00000 -2.74432 D80 0.38434 0.00000 0.00000 0.00000 0.00000 0.38434 D81 0.01034 0.00000 0.00000 -0.00000 -0.00000 0.01034 D82 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D84 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D85 -3.01458 -0.00000 0.00000 -0.00004 -0.00004 -3.01462 D86 0.12787 -0.00000 0.00000 -0.00004 -0.00004 0.12783 D87 0.13527 -0.00000 0.00000 -0.00004 -0.00004 0.13523 D88 -3.00548 -0.00000 0.00000 -0.00004 -0.00004 -3.00551 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D90 0.01733 0.00000 0.00000 -0.00000 -0.00000 0.01733 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 0.00000 -0.00001 -0.00001 -3.12512 D93 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.359153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606822 5.318277 7.278272 2 9 0 -1.117586 7.949384 3.830018 3 9 0 3.886701 9.618558 3.858109 4 8 0 3.104088 5.630771 4.900757 5 1 0 3.259493 5.388347 3.966183 6 7 0 5.281256 7.428699 0.957491 7 7 0 4.376829 6.028877 2.470979 8 7 0 4.959888 7.077840 3.090270 9 7 0 2.045529 7.545523 8.477220 10 7 0 -0.362077 9.394119 15.463710 11 6 0 4.592464 6.285997 1.193330 12 6 0 5.490417 7.901355 2.173730 13 6 0 4.932935 7.176712 4.541276 14 6 0 3.528686 6.933771 5.059553 15 6 0 2.414503 8.012837 4.918586 16 6 0 1.056034 7.523335 4.579229 17 6 0 0.112347 8.380447 4.146419 18 6 0 0.347017 9.811577 4.260695 19 6 0 1.636156 10.187601 4.203217 20 6 0 2.660906 9.352327 4.356321 21 6 0 3.059347 7.586269 6.291725 22 6 0 2.276068 6.926760 7.357082 23 6 0 0.975919 5.536118 8.857415 24 6 0 1.308882 6.770026 9.345532 25 6 0 0.949584 7.317670 10.667247 26 6 0 0.334644 6.521061 11.642180 27 6 0 -0.006380 7.050526 12.876484 28 6 0 0.270962 8.394682 13.152903 29 6 0 0.890043 9.199502 12.190640 30 6 0 1.225421 8.659668 10.957968 31 6 0 -0.079698 8.948472 14.433013 32 1 0 4.240153 5.626633 0.413494 33 1 0 6.002631 8.815455 2.436787 34 1 0 0.824402 6.471849 4.695384 35 1 0 -0.477004 10.448604 4.576562 36 1 0 3.686051 8.378492 6.689136 37 1 0 0.399295 4.753538 9.328244 38 1 0 0.125954 5.475438 11.443485 39 1 0 -0.481426 6.430875 13.628552 40 1 0 1.103094 10.239280 12.412094 41 1 0 1.704660 9.273145 10.204419 42 1 0 5.314120 8.155698 4.821088 43 1 0 5.575873 6.399887 4.964202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827019 4.934064 4.195479 0.000000 5 H 3.702184 5.073093 4.277821 0.977930 0.000000 6 N 7.609706 7.033329 3.892795 4.849944 4.159663 7 N 5.593564 5.976951 3.879454 2.771674 1.973412 8 N 5.646103 6.184053 2.862962 2.969152 2.552049 9 N 2.567210 5.636035 5.387353 4.192602 5.145539 10 N 9.353633 11.747376 12.360926 11.736826 12.702563 11 C 6.846682 6.505663 4.324940 4.048406 3.204887 12 C 6.914546 6.812584 2.890990 4.276306 3.808559 13 C 4.691263 6.140987 2.742979 2.421537 2.515828 14 C 3.350537 4.912339 2.963059 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917023 16 C 3.528524 2.338260 3.594808 2.807081 3.128774 17 C 4.628050 1.341142 3.982686 4.132828 4.346226 18 C 5.557214 2.407968 3.567729 5.048789 5.304170 19 C 5.759092 3.568192 2.346883 4.837984 5.071907 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000283 4.699226 2.898057 3.851238 23 C 1.714405 5.956621 7.080397 4.493685 5.400064 24 C 2.543601 6.139993 6.698589 4.927138 5.886536 25 C 3.989321 7.170771 7.764348 6.382784 7.345898 26 C 4.702002 8.073349 9.099635 7.342290 8.292088 27 C 6.078083 9.158672 10.152929 8.677727 9.634430 28 C 6.764620 9.436236 10.048117 9.152253 10.117569 29 C 6.301510 8.688692 8.864911 8.413099 9.369145 30 C 4.985030 7.536700 7.642636 7.028045 7.982734 31 C 8.198352 10.700415 11.314147 10.583362 11.548992 32 H 7.358987 6.765588 5.284483 4.628843 3.693247 33 H 7.415752 7.306756 2.672507 4.961342 4.648541 34 H 2.935000 2.589070 4.469952 2.438557 2.763218 35 H 6.161317 2.685848 4.499675 6.011726 6.319824 36 H 3.746357 5.606570 3.097214 3.329707 4.066619 37 H 2.445289 6.537954 8.108810 5.261947 6.110271 38 H 4.423423 8.101338 9.425847 7.190320 8.107817 39 H 6.776777 9.935886 11.167068 9.469450 10.413583 40 H 7.129246 9.155713 9.016897 9.036733 9.975722 41 H 4.920659 7.095802 6.719842 6.584385 7.511641 42 H 5.275677 6.510886 2.259384 3.356463 3.551138 43 H 4.719975 6.963455 3.799551 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618920 6.142593 0.000000 10 N 15.688866 14.233523 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431648 1.454621 4.895384 12.339109 14 C 4.488137 2.870348 2.438682 3.775505 11.377075 15 C 4.924405 3.711819 3.270465 3.608102 10.991678 16 C 5.565829 4.207827 4.201849 4.021682 11.134757 17 C 6.147578 5.150029 5.129414 4.815613 11.372497 18 C 6.398123 5.809586 5.488332 5.079274 11.233194 19 C 5.606517 5.273227 4.685771 5.041355 11.463912 20 C 4.703044 4.188583 3.472966 4.541479 11.511485 21 C 5.780637 4.331204 3.757641 2.409538 9.954888 22 C 7.087867 5.393829 5.042955 1.300279 8.874971 23 C 9.193835 7.252280 7.176969 2.307883 7.766437 24 C 9.304453 7.564462 7.249337 1.377683 6.863678 25 C 10.632736 8.976960 8.576167 2.459519 5.388706 26 C 11.809122 10.034562 9.738483 3.740805 4.831560 27 C 13.044712 11.337144 10.974268 4.879434 3.508943 28 C 13.219844 11.685833 11.179298 5.072689 2.596043 29 C 12.190248 10.801961 10.192243 4.226143 3.509796 30 C 10.861613 9.427694 8.851503 2.840424 4.833351 31 C 14.582155 13.094844 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182814 33 H 2.152160 3.226364 2.129239 7.331999 14.510173 34 H 5.894994 4.214729 4.477260 4.116578 11.220707 35 H 7.441443 6.893995 6.567413 5.477790 10.938699 36 H 6.024827 4.877573 4.033136 2.565618 9.716584 37 H 10.052838 8.029281 8.069307 3.351046 7.730370 38 H 11.846875 9.943948 9.783191 4.094967 5.635286 39 H 13.955642 12.176029 11.877788 5.845012 3.487530 40 H 12.512568 11.281428 10.571943 4.860838 3.489038 41 H 10.084628 8.801811 8.125700 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125111 43 H 4.147166 2.791328 2.085828 5.110490 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647905 4.124064 2.680292 1.557452 0.000000 16 C 5.049916 5.058960 3.892550 2.586949 1.483312 17 C 5.760113 5.748449 4.984272 3.820741 2.455871 18 C 6.313657 5.870173 5.296403 4.363824 2.818295 19 C 5.746450 4.919457 4.477554 3.860361 2.418093 20 C 4.810177 3.856832 3.151131 2.664017 1.473462 21 C 5.480400 4.792417 2.596563 1.471149 1.575847 22 C 6.615746 6.176488 3.879456 2.616818 2.673011 23 C 8.507638 8.405158 6.081001 4.784747 4.870117 24 C 8.801964 8.378536 6.031585 4.829488 4.729146 25 C 10.202452 9.648818 7.308521 6.184285 5.972968 26 C 11.285511 10.869165 8.485104 7.328248 7.194299 27 C 12.578949 12.061825 9.689605 8.579903 8.373462 28 C 12.890047 12.166689 9.868007 8.845866 8.517309 29 C 11.963998 11.098969 8.885349 7.934001 7.524289 30 C 10.598087 9.794287 7.557695 6.563158 6.189220 31 C 14.290104 13.506022 11.229963 10.244081 9.880322 32 H 1.080290 3.136232 4.463326 4.878592 5.415055 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147543 5.493079 4.171405 2.767515 2.225507 35 H 7.380587 6.918974 6.322497 5.350970 3.796150 36 H 5.950126 4.885927 2.759039 2.183465 2.210291 37 H 9.279435 9.328202 7.024295 5.724354 5.842018 38 H 11.210370 10.981389 8.581485 7.379696 7.365471 39 H 13.431310 13.001467 10.604252 9.474262 9.314103 40 H 12.396162 11.381502 9.273445 8.418418 7.926507 41 H 9.922812 8.983637 6.847480 5.938804 5.480172 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730666 4.053864 3.626881 2.650189 22 C 3.092062 4.135608 4.650916 4.581423 3.877633 23 C 4.717873 5.570408 6.309113 6.613151 6.136976 24 C 4.832085 5.572784 6.002648 6.183068 5.778275 25 C 6.092421 6.659704 6.901201 7.105742 6.848083 26 C 7.170093 7.726136 8.081707 8.394976 8.155446 27 C 8.378348 8.831581 9.054288 9.368283 9.219863 28 C 8.653524 9.007892 9.004707 9.229041 9.165630 29 C 7.795554 8.123125 7.972048 8.082819 8.033422 30 C 6.481377 6.907539 6.852150 6.937575 6.791328 31 C 10.020876 10.304055 10.217783 10.446450 10.450537 32 H 5.575790 6.209428 6.889936 6.476513 5.649840 33 H 5.543326 6.148783 6.025353 4.906033 3.891012 34 H 1.082944 2.109771 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161702 3.331187 36 H 3.478504 4.385975 4.370379 3.695232 2.727875 37 H 5.536806 6.331518 7.160066 7.571312 7.140291 38 H 7.223361 7.854072 8.393060 8.769646 8.466649 39 H 9.243781 9.698672 9.993609 10.365041 10.216819 40 H 8.290498 8.529844 8.197555 8.226330 8.252815 41 H 5.926661 6.327064 6.120537 6.070861 5.926292 42 H 4.311574 5.250156 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721842 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307779 7.332214 9.053354 9.470005 10.900775 33 H 5.003436 6.454746 8.788991 8.599175 9.773286 34 H 2.963986 3.065765 4.268613 4.684817 6.032764 35 H 4.862152 5.264417 6.676017 6.282069 6.995309 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292936 4.840250 2.722845 2.734353 2.162113 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733546 4.038671 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343640 43 H 3.082649 4.110010 6.087921 6.127011 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243362 13.627513 12.754991 11.378657 33 H 11.051226 12.174172 12.159944 11.019243 9.770186 34 H 6.964214 8.243511 8.690985 7.976419 6.645850 35 H 8.124489 8.980931 8.850518 7.836023 6.842578 36 H 6.262159 7.326720 7.310499 6.225614 4.935250 37 H 2.912494 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602007 9.716920 9.742161 8.658654 7.391397 43 H 8.490027 9.705107 9.958721 9.056283 7.743273 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088235 5.542230 6.116192 0.000000 35 H 9.977869 7.926797 7.016516 4.185972 0.000000 36 H 8.629796 6.874840 4.862093 3.974842 5.106796 37 H 6.624618 9.746140 9.766716 4.959507 7.468611 38 H 4.587105 11.773283 11.261069 6.856934 8.500034 39 H 2.673357 14.056239 13.152369 9.028198 9.903569 40 H 2.673816 13.231934 11.204442 8.591789 7.996005 41 H 4.601125 10.751185 8.889216 6.242723 6.149320 42 H 11.050379 5.193886 2.567921 4.796740 6.233324 43 H 11.319857 4.805310 3.522062 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611041 2.251688 0.000000 39 H 8.325658 4.699125 2.460952 0.000000 40 H 6.548776 6.332364 4.958549 4.300514 0.000000 41 H 4.133223 4.785238 4.295367 4.958039 2.483773 42 H 2.487940 7.486298 8.829327 10.683388 8.927342 43 H 3.234455 6.967947 8.516885 10.571792 9.498305 41 42 43 41 H 0.000000 42 H 6.577017 0.000000 43 H 7.120518 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489233221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000033 -0.000022 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3325 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000000146 -0.000000859 2 9 -0.000000330 0.000000672 0.000000380 3 9 -0.000000520 0.000001394 0.000000589 4 8 0.000000259 0.000000855 -0.000000904 5 1 0.000000053 0.000001345 -0.000000823 6 7 -0.000000377 0.000002770 0.000000068 7 7 -0.000000331 0.000001679 -0.000000824 8 7 -0.000000230 0.000002173 -0.000000393 9 7 0.000000175 -0.000000572 -0.000000087 10 7 0.000000474 -0.000003608 0.000001020 11 6 -0.000000285 0.000002698 -0.000000739 12 6 -0.000000270 0.000002315 -0.000000623 13 6 -0.000000148 0.000001386 -0.000000331 14 6 -0.000000230 0.000000613 -0.000000304 15 6 -0.000000226 0.000001132 0.000000359 16 6 -0.000000040 0.000000647 0.000000122 17 6 -0.000000453 0.000000309 0.000000493 18 6 -0.000000461 0.000001083 0.000000933 19 6 -0.000000415 0.000000656 0.000000995 20 6 -0.000000785 0.000001105 0.000000617 21 6 -0.000000052 0.000000414 -0.000000300 22 6 0.000000133 -0.000000178 -0.000000262 23 6 0.000000529 -0.000000973 -0.000000700 24 6 0.000000272 -0.000001085 -0.000000177 25 6 0.000000366 -0.000001632 -0.000000038 26 6 0.000000558 -0.000002100 -0.000000181 27 6 0.000000656 -0.000002430 0.000000069 28 6 0.000000375 -0.000002570 0.000000651 29 6 0.000000077 -0.000002285 0.000000773 30 6 0.000000134 -0.000001552 0.000000564 31 6 0.000000441 -0.000003354 0.000000227 32 1 -0.000000260 0.000002768 -0.000000852 33 1 -0.000000569 0.000002196 0.000000174 34 1 -0.000000022 0.000000706 -0.000000316 35 1 -0.000000766 0.000000465 0.000001322 36 1 -0.000000141 0.000000295 0.000000203 37 1 0.000000670 -0.000001182 -0.000000882 38 1 0.000000784 -0.000002061 -0.000000617 39 1 0.000000821 -0.000002958 -0.000000228 40 1 0.000000004 -0.000002265 0.000001051 41 1 -0.000000029 -0.000001311 0.000000637 42 1 -0.000000266 0.000001335 -0.000000058 43 1 0.000000043 0.000001251 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003608 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000102 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 47 DE= 3.14D-11 DEPred=-2.36D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00183 0.00204 0.00511 0.00918 0.01032 Eigenvalues --- 0.01291 0.01550 0.01611 0.01689 0.01815 Eigenvalues --- 0.01848 0.01867 0.01956 0.02030 0.02072 Eigenvalues --- 0.02103 0.02145 0.02154 0.02182 0.02194 Eigenvalues --- 0.02208 0.02229 0.02245 0.02303 0.02412 Eigenvalues --- 0.02494 0.02536 0.02576 0.02624 0.02874 Eigenvalues --- 0.03374 0.03464 0.04094 0.05249 0.05563 Eigenvalues --- 0.05914 0.06303 0.06539 0.07246 0.08146 Eigenvalues --- 0.08355 0.08554 0.09147 0.10324 0.12471 Eigenvalues --- 0.13218 0.14594 0.15691 0.15838 0.15972 Eigenvalues --- 0.15995 0.16001 0.16007 0.16011 0.16134 Eigenvalues --- 0.16501 0.16691 0.17903 0.20491 0.21003 Eigenvalues --- 0.21987 0.22448 0.22732 0.22896 0.23660 Eigenvalues --- 0.23887 0.24178 0.24546 0.24726 0.24983 Eigenvalues --- 0.25093 0.25520 0.26133 0.26982 0.28276 Eigenvalues --- 0.29557 0.30161 0.30758 0.31494 0.32927 Eigenvalues --- 0.33285 0.33907 0.34299 0.34690 0.34999 Eigenvalues --- 0.35098 0.35159 0.35300 0.35359 0.35394 Eigenvalues --- 0.35443 0.35515 0.35689 0.35760 0.35983 Eigenvalues --- 0.36090 0.36120 0.37618 0.40006 0.42106 Eigenvalues --- 0.42501 0.43890 0.44893 0.45777 0.46186 Eigenvalues --- 0.46488 0.47676 0.48342 0.48686 0.49450 Eigenvalues --- 0.50811 0.51040 0.51748 0.52298 0.53401 Eigenvalues --- 0.54785 0.55580 0.56869 0.58763 0.61685 Eigenvalues --- 0.64593 0.67734 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.95518209D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40037 0.59963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 -0.00000 0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 -0.00000 0.00000 0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 -0.00000 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1.79457 0.00000 -0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 0.00000 2.09697 A7 2.27459 0.00000 -0.00000 0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 -0.00000 0.00000 0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 -0.00000 0.00000 -0.00000 2.14188 A15 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 0.00000 1.90353 A18 1.96164 0.00000 -0.00000 0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12511 D93 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 -0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 -0.00000 -0.00000 3.12875 D100 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.843960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606812 5.318281 7.278271 2 9 0 -1.117582 7.949392 3.830001 3 9 0 3.886710 9.618552 3.858110 4 8 0 3.104079 5.630771 4.900757 5 1 0 3.259477 5.388351 3.966181 6 7 0 5.281272 7.428694 0.957497 7 7 0 4.376811 6.028885 2.470978 8 7 0 4.959886 7.077837 3.090274 9 7 0 2.045523 7.545525 8.477220 10 7 0 -0.362068 9.394110 15.463719 11 6 0 4.592456 6.286004 1.193331 12 6 0 5.490436 7.901344 2.173739 13 6 0 4.932932 7.176706 4.541281 14 6 0 3.528681 6.933769 5.059554 15 6 0 2.414502 8.012840 4.918587 16 6 0 1.056033 7.523341 4.579226 17 6 0 0.112350 8.380454 4.146406 18 6 0 0.347024 9.811584 4.260675 19 6 0 1.636165 10.187603 4.203202 20 6 0 2.660911 9.352327 4.356317 21 6 0 3.059342 7.586270 6.291725 22 6 0 2.276060 6.926762 7.357081 23 6 0 0.975912 5.536120 8.857415 24 6 0 1.308877 6.770028 9.345532 25 6 0 0.949582 7.317670 10.667249 26 6 0 0.334673 6.521051 11.642194 27 6 0 -0.006349 7.050515 12.876499 28 6 0 0.270964 8.394679 13.152908 29 6 0 0.890015 9.199508 12.190633 30 6 0 1.225391 8.659676 10.957960 31 6 0 -0.079692 8.948466 14.433019 32 1 0 4.240136 5.626650 0.413492 33 1 0 6.002667 8.815433 2.436800 34 1 0 0.824397 6.471857 4.695386 35 1 0 -0.476997 10.448615 4.576535 36 1 0 3.686050 8.378489 6.689138 37 1 0 0.399286 4.753542 9.328244 38 1 0 0.126008 5.475421 11.443507 39 1 0 -0.481370 6.430856 13.628576 40 1 0 1.103044 10.239293 12.412080 41 1 0 1.704608 9.273160 10.204403 42 1 0 5.314120 8.155689 4.821095 43 1 0 5.575865 6.399877 4.964206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934060 4.195477 0.000000 5 H 3.702182 5.073079 4.277816 0.977930 0.000000 6 N 7.609710 7.033331 3.892793 4.849948 4.159668 7 N 5.593560 5.976927 3.879438 2.771672 1.973411 8 N 5.646102 6.184047 2.862956 2.969153 2.552052 9 N 2.567210 5.636044 5.387354 4.192602 5.145538 10 N 9.353632 11.747399 12.360932 11.736825 12.702562 11 C 6.846682 6.505646 4.324928 4.048407 3.204889 12 C 6.914550 6.812593 2.890995 4.276310 3.808564 13 C 4.691261 6.140984 2.742976 2.421537 2.515831 14 C 3.350535 4.912337 2.963058 1.379605 1.912134 15 C 3.671665 3.696575 2.422874 2.479938 2.917020 16 C 3.528526 2.338260 3.594809 2.807080 3.128766 17 C 4.628056 1.341141 3.982687 4.132826 4.346213 18 C 5.557223 2.407968 3.567730 5.048788 5.304159 19 C 5.759098 3.568192 2.346882 4.837982 5.071897 20 C 5.091412 4.064757 1.349692 3.787188 4.027853 21 C 2.868256 4.861958 3.276766 2.400161 3.206097 22 C 1.743937 5.000287 4.699226 2.898058 3.851236 23 C 1.714405 5.956633 7.080399 4.493684 5.400062 24 C 2.543601 6.140007 6.698591 4.927138 5.886535 25 C 3.989321 7.170788 7.764352 6.382783 7.345897 26 C 4.702002 8.073386 9.099640 7.342287 8.292084 27 C 6.078082 9.158708 10.152934 8.677725 9.634427 28 C 6.764619 9.436256 10.048122 9.152253 10.117567 29 C 6.301510 8.688694 8.864915 8.413101 9.369145 30 C 4.985029 7.536698 7.642639 7.028047 7.982734 31 C 8.198351 10.700437 11.314153 10.583361 11.548990 32 H 7.358986 6.765561 5.284467 4.628843 3.693247 33 H 7.415758 7.306777 2.672527 4.961348 4.648547 34 H 2.934997 2.589070 4.469953 2.438556 2.763213 35 H 6.161329 2.685848 4.499675 6.011726 6.319814 36 H 3.746356 5.606574 3.097215 3.329708 4.066618 37 H 2.445289 6.537968 8.108811 5.261947 6.110270 38 H 4.423423 8.101390 9.425851 7.190315 8.107812 39 H 6.776777 9.935934 11.167074 9.469446 10.413579 40 H 7.129245 9.155703 9.016902 9.036736 9.975723 41 H 4.920659 7.095781 6.719844 6.584389 7.511642 42 H 5.275674 6.510885 2.259382 3.356462 3.551140 43 H 4.719972 6.963452 3.799548 2.589455 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187182 6.618915 6.142592 0.000000 10 N 15.688869 14.233518 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422438 12 C 1.321511 2.198775 1.341523 7.192212 14.598073 13 C 3.609480 2.431648 1.454621 4.895383 12.339107 14 C 4.488140 2.870343 2.438682 3.775505 11.377075 15 C 4.924411 3.711809 3.270465 3.608102 10.991681 16 C 5.565836 4.207812 4.201848 4.021683 11.134763 17 C 6.147580 5.150006 5.129409 4.815622 11.372517 18 C 6.398121 5.809562 5.488325 5.079289 11.233223 19 C 5.606512 5.273203 4.685763 5.041367 11.463935 20 C 4.703044 4.188565 3.472961 4.541484 11.511496 21 C 5.780639 4.331198 3.757640 2.409539 9.954888 22 C 7.087870 5.393824 5.042954 1.300279 8.874970 23 C 9.193838 7.252276 7.176967 2.307884 7.766436 24 C 9.304456 7.564457 7.249336 1.377683 6.863678 25 C 10.632739 8.976955 8.576166 2.459519 5.388706 26 C 11.809124 10.034556 9.738478 3.740804 4.831559 27 C 13.044714 11.337138 10.974263 4.879434 3.508943 28 C 13.219847 11.685828 11.179296 5.072690 2.596043 29 C 12.190253 10.801958 10.192246 4.226144 3.509796 30 C 10.861618 9.427692 8.851506 2.840426 4.833351 31 C 14.582158 13.094839 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182811 33 H 2.152160 3.226364 2.129239 7.332007 14.510181 34 H 5.895005 4.214720 4.477262 4.116574 11.220706 35 H 7.441439 6.893971 6.567406 5.477808 10.938737 36 H 6.024827 4.877567 4.033135 2.565618 9.716585 37 H 10.052842 8.029278 8.069306 3.351046 7.730368 38 H 11.846874 9.943939 9.783181 4.094964 5.635285 39 H 13.955643 12.176021 11.877780 5.845010 3.487529 40 H 12.512574 11.281427 10.571949 4.860841 3.489038 41 H 10.084634 8.801809 8.125707 2.466598 5.652095 42 H 3.931538 3.305282 2.069538 4.941991 12.125108 43 H 4.147163 2.791335 2.085828 5.110489 12.428365 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061884 3.621135 1.516426 0.000000 15 C 4.647900 4.124075 2.680293 1.557453 0.000000 16 C 5.049909 5.058972 3.892549 2.586948 1.483312 17 C 5.760097 5.748459 4.984270 3.820740 2.455872 18 C 6.313636 5.870180 5.296402 4.363825 2.818296 19 C 5.746429 4.919462 4.477552 3.860361 2.418093 20 C 4.810164 3.856840 3.151129 2.664017 1.473462 21 C 5.480397 4.792421 2.596562 1.471149 1.575846 22 C 6.615744 6.176493 3.879455 2.616818 2.673011 23 C 8.507637 8.405162 6.080998 4.784746 4.870118 24 C 8.801963 8.378540 6.031583 4.829487 4.729147 25 C 10.202450 9.648822 7.308518 6.184284 5.972970 26 C 11.285508 10.869165 8.485095 7.328244 7.194304 27 C 12.578946 12.061826 9.689597 8.579900 8.373468 28 C 12.890045 12.166693 9.868005 8.845866 8.517312 29 C 11.963997 11.098977 8.885353 7.934003 7.524287 30 C 10.598085 9.794295 7.557700 6.563161 6.189217 31 C 14.290102 13.506027 11.229961 10.244081 9.880325 32 H 1.080290 3.136232 4.463326 4.878588 5.415046 33 H 3.151653 1.080343 2.873778 4.066953 4.436029 34 H 5.147543 5.493092 4.171405 2.767514 2.225507 35 H 7.380565 6.918980 6.322497 5.350972 3.796151 36 H 5.950122 4.885929 2.759037 2.183465 2.210291 37 H 9.279435 9.328205 7.024293 5.724353 5.842020 38 H 11.210366 10.981384 8.581469 7.379689 7.365480 39 H 13.431307 13.001465 10.604239 9.474258 9.314111 40 H 12.396161 11.381514 9.273455 8.418422 7.926503 41 H 9.922811 8.983649 6.847492 5.938809 5.480165 42 H 4.144537 2.665384 1.087203 2.176636 2.904771 43 H 3.898661 3.169922 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053870 3.626885 2.650191 22 C 3.092062 4.135613 4.650926 4.581430 3.877636 23 C 4.717877 5.570420 6.309129 6.613163 6.136981 24 C 4.832089 5.572796 6.002666 6.183081 5.778282 25 C 6.092426 6.659719 6.901223 7.105760 6.848091 26 C 7.170108 7.726166 8.081744 8.395003 8.155459 27 C 8.378362 8.831611 9.054325 9.368311 9.219877 28 C 8.653530 9.007910 9.004733 9.229062 9.165640 29 C 7.795550 8.123128 7.972059 8.082829 8.033427 30 C 6.481372 6.907539 6.852156 6.937582 6.791331 31 C 10.020882 10.304073 10.217810 10.446472 10.450547 32 H 5.575777 6.209404 6.889906 6.476485 5.649822 33 H 5.543346 6.148805 6.025375 4.906054 3.891033 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370388 3.695240 2.727879 37 H 5.536811 6.331530 7.160082 7.571324 7.140297 38 H 7.223384 7.854113 8.393107 8.769678 8.466664 39 H 9.243801 9.698710 9.993655 10.365075 10.216835 40 H 8.290488 8.529837 8.197555 8.226334 8.252817 41 H 5.926645 6.327048 6.120526 6.070857 5.926288 42 H 4.311574 5.250156 5.265748 4.247095 2.947453 43 H 4.673250 5.868686 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098035 4.721840 3.022627 2.507133 1.401153 27 C 7.283182 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953598 3.764627 2.421892 30 C 5.127312 4.131976 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307773 7.332211 9.053352 9.470002 10.900772 33 H 5.003444 6.454754 8.788997 8.599182 9.773294 34 H 2.963983 3.065760 4.268611 4.684814 6.032762 35 H 4.862159 5.264429 6.676038 6.282093 6.995338 36 H 1.085500 2.131134 4.486127 3.910822 4.943578 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292932 4.840247 2.722847 2.734353 2.162112 39 H 8.228062 6.868842 5.068353 4.654512 3.406394 40 H 6.951574 6.156447 5.896749 4.634855 3.406445 41 H 4.471012 3.733548 4.038668 2.675805 2.146680 42 H 2.751548 4.143826 6.478740 6.199400 7.343636 43 H 3.082649 4.110009 6.087917 6.127008 7.400645 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627510 12.754986 11.378653 33 H 11.051228 12.174175 12.159952 11.019256 9.770200 34 H 6.964222 8.243518 8.690984 7.976410 6.645839 35 H 8.124537 8.980980 8.850552 7.836038 6.842588 36 H 6.262154 7.326716 7.310499 6.225619 4.935256 37 H 2.912495 4.246262 5.282272 5.310433 4.312344 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601996 9.716910 9.742158 8.658658 7.391402 43 H 8.490012 9.705093 9.958718 9.056290 7.743281 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450728 4.167569 0.000000 34 H 10.088234 5.542226 6.116212 0.000000 35 H 9.977904 7.926766 7.016538 4.185971 0.000000 36 H 8.629797 6.874835 4.862100 3.974840 5.106807 37 H 6.624616 9.746140 9.766721 4.959506 7.468633 38 H 4.587105 11.773281 11.261065 6.856951 8.500093 39 H 2.673356 14.056237 13.152369 9.028211 9.903628 40 H 2.673816 13.231928 11.204459 8.591774 7.996006 41 H 4.601125 10.751180 8.889234 6.242702 6.149308 42 H 11.050375 5.193885 2.567922 4.796739 6.233326 43 H 11.319853 4.805314 3.522052 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611031 2.251695 0.000000 39 H 8.325651 4.699127 2.460953 0.000000 40 H 6.548785 6.332360 4.958549 4.300514 0.000000 41 H 4.133236 4.785234 4.295367 4.958039 2.483773 42 H 2.487938 7.486294 8.829309 10.683374 8.927352 43 H 3.234455 6.967943 8.516861 10.571773 9.498319 41 42 43 41 H 0.000000 42 H 6.577030 0.000000 43 H 7.120538 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487619834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000019 0.000014 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1950. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2631 626. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1950. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1081 353. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 -0.000000238 -0.000000783 2 9 -0.000000297 0.000000623 0.000000424 3 9 -0.000000574 0.000001430 0.000000638 4 8 0.000000081 0.000000920 -0.000000767 5 1 0.000000141 0.000001255 -0.000000963 6 7 -0.000000555 0.000002754 -0.000000496 7 7 -0.000000032 0.000002132 -0.000000725 8 7 -0.000000213 0.000001766 -0.000000432 9 7 0.000000150 -0.000000597 0.000000006 10 7 0.000000411 -0.000003613 0.000000866 11 6 -0.000000220 0.000002494 -0.000000653 12 6 -0.000000546 0.000002294 -0.000000019 13 6 -0.000000191 0.000001312 -0.000000437 14 6 0.000000072 0.000001113 -0.000000404 15 6 -0.000000261 0.000000607 0.000000084 16 6 -0.000000262 0.000000729 0.000000023 17 6 -0.000000306 0.000000900 0.000000466 18 6 -0.000000646 0.000000525 0.000001046 19 6 -0.000000797 0.000001079 0.000001010 20 6 -0.000000377 0.000000993 0.000000636 21 6 -0.000000044 0.000000304 0.000000009 22 6 0.000000124 -0.000000145 -0.000000254 23 6 0.000000459 -0.000000944 -0.000000676 24 6 0.000000373 -0.000001051 -0.000000274 25 6 0.000000363 -0.000001601 0.000000015 26 6 0.000000534 -0.000002096 -0.000000210 27 6 0.000000573 -0.000002537 -0.000000024 28 6 0.000000382 -0.000002655 0.000000473 29 6 0.000000187 -0.000002214 0.000000775 30 6 0.000000197 -0.000001649 0.000000474 31 6 0.000000462 -0.000003214 0.000000688 32 1 -0.000000225 0.000002778 -0.000000934 33 1 -0.000000564 0.000002338 0.000000123 34 1 -0.000000001 0.000000601 -0.000000307 35 1 -0.000000592 0.000000435 0.000001282 36 1 -0.000000143 0.000000347 0.000000146 37 1 0.000000651 -0.000001191 -0.000000924 38 1 0.000000708 -0.000002028 -0.000000639 39 1 0.000000727 -0.000002946 -0.000000237 40 1 0.000000068 -0.000002248 0.000001083 41 1 0.000000039 -0.000001319 0.000000677 42 1 -0.000000259 0.000001266 -0.000000053 43 1 0.000000006 0.000001289 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000052 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 48 DE= -3.00D-11 DEPred=-3.84D-11 R= 7.81D-01 Trust test= 7.81D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00278 0.00332 0.00930 0.01070 Eigenvalues --- 0.01301 0.01544 0.01615 0.01685 0.01815 Eigenvalues --- 0.01841 0.01868 0.01953 0.02039 0.02076 Eigenvalues --- 0.02103 0.02145 0.02153 0.02183 0.02195 Eigenvalues --- 0.02208 0.02230 0.02256 0.02339 0.02415 Eigenvalues --- 0.02492 0.02535 0.02575 0.02618 0.02892 Eigenvalues --- 0.03283 0.03393 0.03909 0.05183 0.05590 Eigenvalues --- 0.05919 0.06318 0.06654 0.07326 0.08069 Eigenvalues --- 0.08356 0.08791 0.09184 0.10442 0.12532 Eigenvalues --- 0.13264 0.14612 0.15735 0.15848 0.15968 Eigenvalues --- 0.15999 0.16002 0.16007 0.16028 0.16130 Eigenvalues --- 0.16488 0.16797 0.17934 0.20499 0.21018 Eigenvalues --- 0.21985 0.22466 0.22780 0.22894 0.23712 Eigenvalues --- 0.23874 0.24218 0.24509 0.24754 0.24980 Eigenvalues --- 0.25089 0.25636 0.26115 0.26875 0.28277 Eigenvalues --- 0.29504 0.30041 0.30940 0.31496 0.32928 Eigenvalues --- 0.33109 0.33571 0.34348 0.34704 0.35002 Eigenvalues --- 0.35051 0.35162 0.35297 0.35339 0.35397 Eigenvalues --- 0.35441 0.35505 0.35607 0.35689 0.35934 Eigenvalues --- 0.36068 0.36109 0.37507 0.40100 0.42096 Eigenvalues --- 0.42501 0.43634 0.44964 0.45789 0.46402 Eigenvalues --- 0.46534 0.47703 0.48353 0.49077 0.49508 Eigenvalues --- 0.50840 0.51256 0.51809 0.52356 0.53442 Eigenvalues --- 0.54829 0.55612 0.56860 0.58726 0.61728 Eigenvalues --- 0.64591 0.67448 1.29775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.94821810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91764784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 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R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 0.00000 0.00000 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0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.944106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318274 7.278275 2 9 0 -1.117585 7.949384 3.830023 3 9 0 3.886703 9.618560 3.858115 4 8 0 3.104090 5.630771 4.900756 5 1 0 3.259496 5.388346 3.966183 6 7 0 5.281244 7.428702 0.957487 7 7 0 4.376830 6.028874 2.470978 8 7 0 4.959886 7.077840 3.090267 9 7 0 2.045533 7.545522 8.477221 10 7 0 -0.362090 9.394123 15.463704 11 6 0 4.592458 6.285996 1.193329 12 6 0 5.490408 7.901359 2.173726 13 6 0 4.932937 7.176711 4.541274 14 6 0 3.528688 6.933772 5.059553 15 6 0 2.414505 8.012837 4.918588 16 6 0 1.056036 7.523334 4.579232 17 6 0 0.112348 8.380447 4.146423 18 6 0 0.347018 9.811577 4.260700 19 6 0 1.636158 10.187602 4.203221 20 6 0 2.660907 9.352327 4.356325 21 6 0 3.059351 7.586268 6.291726 22 6 0 2.276074 6.926758 7.357083 23 6 0 0.975926 5.536114 8.857417 24 6 0 1.308887 6.770024 9.345533 25 6 0 0.949586 7.317669 10.667247 26 6 0 0.334639 6.521063 11.642178 27 6 0 -0.006388 7.050529 12.876480 28 6 0 0.270958 8.394684 13.152901 29 6 0 0.890046 9.199501 12.190640 30 6 0 1.225427 8.659666 10.957969 31 6 0 -0.079706 8.948476 14.433008 32 1 0 4.240148 5.626632 0.413493 33 1 0 6.002619 8.815461 2.436781 34 1 0 0.824404 6.471849 4.695386 35 1 0 -0.477003 10.448604 4.576568 36 1 0 3.686055 8.378492 6.689136 37 1 0 0.399304 4.753534 9.328247 38 1 0 0.125945 5.475440 11.443482 39 1 0 -0.481440 6.430880 13.628546 40 1 0 1.103100 10.239279 12.412095 41 1 0 1.704672 9.273141 10.204423 42 1 0 5.314124 8.155696 4.821086 43 1 0 5.575874 6.399884 4.964197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948762 5.275399 0.000000 4 O 2.827019 4.934063 4.195479 0.000000 5 H 3.702184 5.073095 4.277823 0.977931 0.000000 6 N 7.609703 7.033320 3.892796 4.849941 4.159659 7 N 5.593563 5.976952 3.879461 2.771674 1.973410 8 N 5.646101 6.184051 2.862965 2.969151 2.552047 9 N 2.567209 5.636033 5.387349 4.192602 5.145539 10 N 9.353633 11.747365 12.360918 11.736826 12.702563 11 C 6.846680 6.505660 4.324946 4.048404 3.204884 12 C 6.914544 6.812576 2.890988 4.276304 3.808556 13 C 4.691262 6.140987 2.742979 2.421536 2.515826 14 C 3.350537 4.912338 2.963058 1.379605 1.912135 15 C 3.671666 3.696574 2.422873 2.479936 2.917025 16 C 3.528527 2.338260 3.594809 2.807080 3.128776 17 C 4.628054 1.341141 3.982687 4.132827 4.346228 18 C 5.557217 2.407968 3.567730 5.048787 5.304172 19 C 5.759095 3.568192 2.346883 4.837984 5.071910 20 C 5.091410 4.064757 1.349692 3.787189 4.027861 21 C 2.868256 4.861957 3.276764 2.400160 3.206098 22 C 1.743937 5.000284 4.699223 2.898057 3.851238 23 C 1.714405 5.956623 7.080395 4.493685 5.400064 24 C 2.543601 6.139992 6.698585 4.927138 5.886537 25 C 3.989321 7.170767 7.764344 6.382784 7.345899 26 C 4.702002 8.073340 9.099631 7.342291 8.292089 27 C 6.078083 9.158662 10.152923 8.677728 9.634431 28 C 6.764620 9.436228 10.048111 9.152253 10.117569 29 C 6.301510 8.688688 8.864905 8.413098 9.369145 30 C 4.985030 7.536699 7.642630 7.028044 7.982734 31 C 8.198352 10.700405 11.314140 10.583361 11.548992 32 H 7.358985 6.765586 5.284489 4.628841 3.693245 33 H 7.415749 7.306744 2.672500 4.961340 4.648538 34 H 2.935003 2.589071 4.469953 2.438556 2.763220 35 H 6.161321 2.685847 4.499675 6.011725 6.319826 36 H 3.746357 5.606569 3.097210 3.329708 4.066619 37 H 2.445289 6.537957 8.108808 5.261947 6.110271 38 H 4.423423 8.101328 9.425844 7.190322 8.107819 39 H 6.776777 9.935874 11.167063 9.469451 10.413584 40 H 7.129246 9.155710 9.016891 9.036732 9.975722 41 H 4.920659 7.095805 6.719836 6.584384 7.511641 42 H 5.275677 6.510888 2.259384 3.356463 3.551137 43 H 4.719972 6.963454 3.799551 2.589454 2.717507 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618921 6.142593 0.000000 10 N 15.688863 14.233523 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422438 12 C 1.321511 2.198775 1.341523 7.192206 14.598067 13 C 3.609480 2.431647 1.454621 4.895385 12.339112 14 C 4.488134 2.870349 2.438682 3.775505 11.377075 15 C 4.924401 3.711822 3.270465 3.608101 10.991674 16 C 5.565822 4.207828 4.201848 4.021681 11.134750 17 C 6.147570 5.150031 5.129413 4.815612 11.372488 18 C 6.398116 5.809589 5.488331 5.079272 11.233183 19 C 5.606511 5.273231 4.685771 5.041354 11.463903 20 C 4.703041 4.188587 3.472967 4.541477 11.511478 21 C 5.780635 4.331205 3.757642 2.409538 9.954887 22 C 7.087865 5.393829 5.042955 1.300279 8.874970 23 C 9.193832 7.252280 7.176968 2.307883 7.766437 24 C 9.304450 7.564462 7.249337 1.377683 6.863678 25 C 10.632734 8.976961 8.576168 2.459519 5.388706 26 C 11.809121 10.034564 9.738485 3.740806 4.831560 27 C 13.044710 11.337145 10.974270 4.879435 3.508943 28 C 13.219841 11.685834 11.179299 5.072689 2.596043 29 C 12.190245 10.801961 10.192243 4.226142 3.509796 30 C 10.861610 9.427695 8.851502 2.840423 4.833351 31 C 14.582152 13.094844 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574507 16.182812 33 H 2.152160 3.226364 2.129240 7.331997 14.510172 34 H 5.894987 4.214729 4.477258 4.116577 11.220701 35 H 7.441436 6.893998 6.567412 5.477788 10.938686 36 H 6.024826 4.877574 4.033137 2.565619 9.716585 37 H 10.052834 8.029280 8.069306 3.351046 7.730370 38 H 11.846874 9.943950 9.783193 4.094968 5.635285 39 H 13.955640 12.176030 11.877790 5.845012 3.487529 40 H 12.512565 11.281428 10.571943 4.860838 3.489038 41 H 10.084624 8.801810 8.125698 2.466593 5.652095 42 H 3.931538 3.305283 2.069538 4.941996 12.125116 43 H 4.147167 2.791325 2.085828 5.110492 12.428376 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621127 1.516426 0.000000 15 C 4.647904 4.124060 2.680293 1.557452 0.000000 16 C 5.049914 5.058954 3.892550 2.586948 1.483311 17 C 5.760111 5.748442 4.984272 3.820740 2.455871 18 C 6.313655 5.870166 5.296403 4.363823 2.818294 19 C 5.746450 4.919451 4.477555 3.860361 2.418094 20 C 4.810179 3.856828 3.151132 2.664017 1.473462 21 C 5.480399 4.792415 2.596564 1.471149 1.575848 22 C 6.615745 6.176486 3.879456 2.616818 2.673012 23 C 8.507636 8.405156 6.081002 4.784748 4.870117 24 C 8.801963 8.378535 6.031587 4.829488 4.729146 25 C 10.202450 9.648816 7.308523 6.184285 5.972967 26 C 11.285510 10.869165 8.485108 7.328249 7.194296 27 C 12.578948 12.061825 9.689609 8.579904 8.373459 28 C 12.890046 12.166688 9.868010 8.845866 8.517307 29 C 11.963997 11.098967 8.885350 7.934001 7.524287 30 C 10.598085 9.794285 7.557696 6.563158 6.189218 31 C 14.290102 13.506021 11.229966 10.244081 9.880319 32 H 1.080290 3.136232 4.463326 4.878592 5.415055 33 H 3.151653 1.080343 2.873780 4.066942 4.436004 34 H 5.147541 5.493073 4.171405 2.767515 2.225507 35 H 7.380586 6.918966 6.322497 5.350970 3.796150 36 H 5.950126 4.885925 2.759040 2.183465 2.210291 37 H 9.279433 9.328199 7.024295 5.724354 5.842019 38 H 11.210369 10.981389 8.581490 7.379698 7.365469 39 H 13.431309 13.001468 10.604256 9.474263 9.314100 40 H 12.396160 11.381500 9.273446 8.418416 7.926505 41 H 9.922810 8.983633 6.847479 5.938802 5.480172 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898656 3.169930 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752498 2.364536 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636260 3.730666 4.053864 3.626881 2.650189 22 C 3.092063 4.135609 4.650917 4.581423 3.877633 23 C 4.717873 5.570410 6.309113 6.613152 6.136976 24 C 4.832084 5.572783 6.002646 6.183067 5.778274 25 C 6.092418 6.659701 6.901197 7.105739 6.848080 26 C 7.170089 7.726129 8.081699 8.394971 8.155442 27 C 8.378343 8.831573 9.054278 9.368277 9.219858 28 C 8.653519 9.007886 9.004699 9.229035 9.165625 29 C 7.795551 8.123121 7.972043 8.082814 8.033418 30 C 6.481376 6.907537 6.852147 6.937572 6.791325 31 C 10.020870 10.304047 10.217773 10.446443 10.450531 32 H 5.575789 6.209427 6.889936 6.476515 5.649843 33 H 5.543317 6.148772 6.025342 4.906023 3.891004 34 H 1.082944 2.109771 3.401563 3.835100 3.432908 35 H 3.302637 2.193087 1.088387 2.161702 3.331187 36 H 3.478504 4.385975 4.370378 3.695231 2.727873 37 H 5.536807 6.331520 7.160067 7.571314 7.140291 38 H 7.223356 7.854064 8.393051 8.769640 8.466645 39 H 9.243775 9.698662 9.993597 10.365034 10.216813 40 H 8.290496 8.529841 8.197551 8.226326 8.252811 41 H 5.926662 6.327066 6.120537 6.070861 5.926289 42 H 4.311576 5.250158 5.265749 4.247097 2.947455 43 H 4.673251 5.868688 6.282952 5.517903 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772419 2.485491 1.400559 31 C 8.831181 7.726950 6.621615 5.705808 4.230831 32 H 6.307779 7.332213 9.053352 9.470003 10.900774 33 H 5.003433 6.454743 8.788988 8.599174 9.773285 34 H 2.963987 3.065765 4.268613 4.684816 6.032761 35 H 4.862152 5.264417 6.676018 6.282067 6.995304 36 H 1.085500 2.131134 4.486129 3.910824 4.943580 37 H 4.931601 3.482909 1.080095 2.212210 2.944575 38 H 6.292937 4.840251 2.722844 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038671 2.675805 2.146680 42 H 2.751551 4.143830 6.478745 6.199406 7.343643 43 H 3.082649 4.110010 6.087920 6.127013 7.400652 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627512 12.754989 11.378656 33 H 11.051226 12.174172 12.159943 11.019240 9.770183 34 H 6.964209 8.243506 8.690981 7.976417 6.645849 35 H 8.124480 8.980920 8.850509 7.836017 6.842575 36 H 6.262161 7.326722 7.310500 6.225614 4.935250 37 H 2.912493 4.246261 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602011 9.716925 9.742165 8.658656 7.391398 43 H 8.490033 9.705113 9.958726 9.056286 7.743275 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088230 5.542228 6.116185 0.000000 35 H 9.977857 7.926797 7.016505 4.185971 0.000000 36 H 8.629797 6.874841 4.862091 3.974842 5.106795 37 H 6.624619 9.746138 9.766713 4.959508 7.468613 38 H 4.587105 11.773282 11.261070 6.856929 8.500023 39 H 2.673357 14.056237 13.152370 9.028192 9.903556 40 H 2.673816 13.231932 11.204438 8.591787 7.996000 41 H 4.601124 10.751184 8.889211 6.242723 6.149322 42 H 11.050383 5.193887 2.567922 4.796741 6.233327 43 H 11.319862 4.805308 3.522067 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611044 2.251687 0.000000 39 H 8.325660 4.699124 2.460952 0.000000 40 H 6.548775 6.332365 4.958548 4.300514 0.000000 41 H 4.133222 4.785239 4.295367 4.958039 2.483773 42 H 2.487943 7.486298 8.829332 10.683394 8.927344 43 H 3.234457 6.967946 8.516892 10.571800 9.498307 41 42 43 41 H 0.000000 42 H 6.577017 0.000000 43 H 7.120518 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491058815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000028 -0.000018 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2502. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2191 158. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 -0.000000240 -0.000000881 2 9 -0.000000269 0.000000670 0.000000417 3 9 -0.000000597 0.000001385 0.000000600 4 8 0.000000321 0.000000866 -0.000000943 5 1 0.000000018 0.000001386 -0.000000749 6 7 -0.000000353 0.000002902 -0.000000351 7 7 -0.000000024 0.000001855 -0.000000751 8 7 -0.000000429 0.000001967 -0.000000565 9 7 0.000000109 -0.000000519 0.000000019 10 7 0.000000494 -0.000003609 0.000001018 11 6 -0.000000369 0.000002650 -0.000000516 12 6 -0.000000370 0.000002202 -0.000000303 13 6 -0.000000089 0.000001403 -0.000000422 14 6 -0.000000220 0.000000416 -0.000000264 15 6 -0.000000071 0.000001184 0.000000448 16 6 -0.000000182 0.000000699 0.000000067 17 6 -0.000000467 0.000000369 0.000000471 18 6 -0.000000560 0.000001088 0.000000920 19 6 -0.000000537 0.000000730 0.000001042 20 6 -0.000000584 0.000001041 0.000000581 21 6 -0.000000003 0.000000459 -0.000000438 22 6 0.000000085 -0.000000206 -0.000000197 23 6 0.000000555 -0.000000946 -0.000000704 24 6 0.000000310 -0.000001061 -0.000000229 25 6 0.000000348 -0.000001618 -0.000000029 26 6 0.000000555 -0.000002123 -0.000000288 27 6 0.000000550 -0.000002655 0.000000026 28 6 0.000000440 -0.000002633 0.000000508 29 6 0.000000227 -0.000002116 0.000000638 30 6 0.000000171 -0.000001646 0.000000509 31 6 0.000000296 -0.000003207 0.000000567 32 1 -0.000000239 0.000002761 -0.000000871 33 1 -0.000000571 0.000002253 0.000000169 34 1 -0.000000019 0.000000657 -0.000000310 35 1 -0.000000704 0.000000412 0.000001308 36 1 -0.000000130 0.000000274 0.000000228 37 1 0.000000699 -0.000001158 -0.000000906 38 1 0.000000758 -0.000002000 -0.000000607 39 1 0.000000768 -0.000002944 -0.000000208 40 1 0.000000043 -0.000002263 0.000001095 41 1 0.000000004 -0.000001332 0.000000680 42 1 -0.000000321 0.000001334 -0.000000044 43 1 0.000000044 0.000001311 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003609 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000054 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 49 DE= 5.00D-12 DEPred=-1.94D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00248 0.00321 0.00923 0.01059 Eigenvalues --- 0.01290 0.01537 0.01610 0.01680 0.01815 Eigenvalues --- 0.01843 0.01867 0.01953 0.02038 0.02073 Eigenvalues --- 0.02104 0.02145 0.02153 0.02183 0.02195 Eigenvalues --- 0.02208 0.02228 0.02255 0.02343 0.02416 Eigenvalues --- 0.02490 0.02534 0.02576 0.02613 0.02897 Eigenvalues --- 0.03272 0.03398 0.03887 0.05171 0.05608 Eigenvalues --- 0.05922 0.06307 0.06611 0.07311 0.08078 Eigenvalues --- 0.08396 0.08942 0.09160 0.10344 0.12561 Eigenvalues --- 0.13336 0.14577 0.15723 0.15843 0.15970 Eigenvalues --- 0.15999 0.16002 0.16008 0.16018 0.16131 Eigenvalues --- 0.16524 0.16773 0.17926 0.20480 0.21001 Eigenvalues --- 0.21993 0.22449 0.22760 0.22911 0.23693 Eigenvalues --- 0.23890 0.24194 0.24523 0.24722 0.24982 Eigenvalues --- 0.25101 0.25620 0.26116 0.26977 0.28264 Eigenvalues --- 0.29677 0.30134 0.30953 0.31508 0.32922 Eigenvalues --- 0.33268 0.33933 0.34326 0.34700 0.35007 Eigenvalues --- 0.35076 0.35173 0.35297 0.35345 0.35397 Eigenvalues --- 0.35442 0.35514 0.35647 0.35690 0.35956 Eigenvalues --- 0.36075 0.36111 0.37664 0.40028 0.42076 Eigenvalues --- 0.42502 0.44025 0.45001 0.45794 0.46328 Eigenvalues --- 0.46503 0.47749 0.48462 0.48943 0.49505 Eigenvalues --- 0.50853 0.51137 0.51787 0.52349 0.53398 Eigenvalues --- 0.54805 0.55610 0.56895 0.58715 0.61747 Eigenvalues --- 0.64586 0.67694 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.32714161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02181169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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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 0.000015 0.000004 NO Predicted change in Energy=-7.579874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606815 5.318281 7.278271 2 9 0 -1.117584 7.949386 3.830005 3 9 0 3.886705 9.618555 3.858109 4 8 0 3.104084 5.630772 4.900758 5 1 0 3.259485 5.388349 3.966183 6 7 0 5.281264 7.428695 0.957495 7 7 0 4.376821 6.028880 2.470980 8 7 0 4.959887 7.077839 3.090273 9 7 0 2.045526 7.545525 8.477221 10 7 0 -0.362071 9.394112 15.463716 11 6 0 4.592460 6.285999 1.193332 12 6 0 5.490427 7.901349 2.173735 13 6 0 4.932933 7.176710 4.541279 14 6 0 3.528683 6.933771 5.059554 15 6 0 2.414502 8.012840 4.918586 16 6 0 1.056033 7.523338 4.579227 17 6 0 0.112348 8.380450 4.146409 18 6 0 0.347020 9.811580 4.260679 19 6 0 1.636160 10.187601 4.203205 20 6 0 2.660908 9.352327 4.356317 21 6 0 3.059344 7.586271 6.291725 22 6 0 2.276063 6.926763 7.357081 23 6 0 0.975914 5.536120 8.857414 24 6 0 1.308879 6.770028 9.345532 25 6 0 0.949583 7.317670 10.667249 26 6 0 0.334659 6.521056 11.642187 27 6 0 -0.006365 7.050520 12.876492 28 6 0 0.270964 8.394679 13.152907 29 6 0 0.890031 9.199504 12.190639 30 6 0 1.225408 8.659672 10.957966 31 6 0 -0.079694 8.948467 14.433017 32 1 0 4.240145 5.626639 0.413495 33 1 0 6.002649 8.815444 2.436793 34 1 0 0.824399 6.471854 4.695385 35 1 0 -0.477002 10.448610 4.576542 36 1 0 3.686050 8.378492 6.689137 37 1 0 0.399289 4.753542 9.328243 38 1 0 0.125981 5.475429 11.443496 39 1 0 -0.481399 6.430865 13.628564 40 1 0 1.103072 10.239285 12.412090 41 1 0 1.704636 9.273152 10.204414 42 1 0 5.314119 8.155695 4.821091 43 1 0 5.575869 6.399884 4.964205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122070 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934061 4.195478 0.000000 5 H 3.702182 5.073084 4.277818 0.977930 0.000000 6 N 7.609706 7.033327 3.892794 4.849945 4.159664 7 N 5.593561 5.976937 3.879447 2.771673 1.973411 8 N 5.646101 6.184048 2.862959 2.969152 2.552050 9 N 2.567210 5.636043 5.387354 4.192602 5.145538 10 N 9.353632 11.747394 12.360931 11.736825 12.702562 11 C 6.846680 6.505652 4.324934 4.048406 3.204887 12 C 6.914547 6.812587 2.890992 4.276308 3.808561 13 C 4.691262 6.140985 2.742977 2.421537 2.515829 14 C 3.350535 4.912337 2.963058 1.379605 1.912134 15 C 3.671664 3.696575 2.422874 2.479938 2.917022 16 C 3.528523 2.338260 3.594808 2.807081 3.128770 17 C 4.628052 1.341141 3.982686 4.132826 4.346219 18 C 5.557219 2.407968 3.567730 5.048788 5.304164 19 C 5.759095 3.568192 2.346883 4.837983 5.071901 20 C 5.091410 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861958 3.276766 2.400160 3.206097 22 C 1.743937 5.000286 4.699226 2.898057 3.851237 23 C 1.714405 5.956628 7.080398 4.493684 5.400062 24 C 2.543601 6.140004 6.698590 4.927137 5.886535 25 C 3.989321 7.170784 7.764351 6.382783 7.345897 26 C 4.702002 8.073371 9.099638 7.342288 8.292085 27 C 6.078082 9.158695 10.152932 8.677725 9.634427 28 C 6.764620 9.436252 10.048121 9.152252 10.117567 29 C 6.301510 8.688700 8.864915 8.413099 9.369145 30 C 4.985030 7.536706 7.642639 7.028046 7.982734 31 C 8.198352 10.700432 11.314152 10.583360 11.548990 32 H 7.358984 6.765571 5.284475 4.628842 3.693246 33 H 7.415754 7.306765 2.672517 4.961345 4.648544 34 H 2.934996 2.589070 4.469953 2.438557 2.763215 35 H 6.161323 2.685848 4.499675 6.011726 6.319818 36 H 3.746357 5.606573 3.097215 3.329707 4.066619 37 H 2.445289 6.537962 8.108810 5.261946 6.110269 38 H 4.423423 8.101367 9.425849 7.190316 8.107813 39 H 6.776777 9.935914 11.167072 9.469447 10.413580 40 H 7.129246 9.155716 9.016902 9.036734 9.975723 41 H 4.920659 7.095799 6.719845 6.584387 7.511642 42 H 5.275675 6.510885 2.259382 3.356463 3.551140 43 H 4.719973 6.963453 3.799548 2.589455 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618917 6.142592 0.000000 10 N 15.688868 14.233520 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422439 12 C 1.321511 2.198775 1.341523 7.192210 14.598072 13 C 3.609480 2.431648 1.454621 4.895383 12.339108 14 C 4.488138 2.870345 2.438682 3.775505 11.377075 15 C 4.924409 3.711815 3.270465 3.608102 10.991680 16 C 5.565831 4.207819 4.201848 4.021684 11.134762 17 C 6.147577 5.150016 5.129410 4.815621 11.372512 18 C 6.398120 5.809573 5.488328 5.079286 11.233215 19 C 5.606513 5.273214 4.685766 5.041364 11.463929 20 C 4.703044 4.188574 3.472963 4.541483 11.511493 21 C 5.780638 4.331201 3.757641 2.409539 9.954888 22 C 7.087868 5.393826 5.042954 1.300279 8.874970 23 C 9.193835 7.252277 7.176967 2.307884 7.766437 24 C 9.304454 7.564458 7.249336 1.377683 6.863678 25 C 10.632738 8.976957 8.576166 2.459519 5.388706 26 C 11.809122 10.034558 9.738480 3.740805 4.831560 27 C 13.044713 11.337140 10.974265 4.879434 3.508943 28 C 13.219846 11.685830 11.179297 5.072690 2.596043 29 C 12.190251 10.801959 10.192245 4.226144 3.509796 30 C 10.861616 9.427693 8.851504 2.840425 4.833351 31 C 14.582157 13.094840 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182812 33 H 2.152160 3.226364 2.129239 7.332004 14.510178 34 H 5.894999 4.214724 4.477260 4.116576 11.220707 35 H 7.441439 6.893982 6.567408 5.477804 10.938727 36 H 6.024827 4.877570 4.033136 2.565618 9.716585 37 H 10.052838 8.029278 8.069305 3.351046 7.730368 38 H 11.846874 9.943942 9.783185 4.094965 5.635285 39 H 13.955642 12.176024 11.877784 5.845011 3.487529 40 H 12.512572 11.281428 10.571946 4.860840 3.489038 41 H 10.084632 8.801810 8.125704 2.466596 5.652095 42 H 3.931538 3.305282 2.069538 4.941992 12.125110 43 H 4.147164 2.791331 2.085828 5.110488 12.428366 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621132 1.516426 0.000000 15 C 4.647903 4.124070 2.680293 1.557453 0.000000 16 C 5.049912 5.058965 3.892550 2.586948 1.483312 17 C 5.760103 5.748453 4.984270 3.820740 2.455872 18 C 6.313645 5.870175 5.296402 4.363825 2.818296 19 C 5.746438 4.919458 4.477552 3.860361 2.418093 20 C 4.810170 3.856836 3.151130 2.664017 1.473462 21 C 5.480398 4.792419 2.596563 1.471149 1.575846 22 C 6.615744 6.176490 3.879455 2.616818 2.673011 23 C 8.507636 8.405159 6.080999 4.784746 4.870117 24 C 8.801963 8.378538 6.031584 4.829487 4.729147 25 C 10.202450 9.648820 7.308519 6.184284 5.972970 26 C 11.285508 10.869165 8.485099 7.328246 7.194302 27 C 12.578947 12.061826 9.689601 8.579901 8.373465 28 C 12.890046 12.166692 9.868006 8.845866 8.517311 29 C 11.963998 11.098974 8.885351 7.934002 7.524289 30 C 10.598086 9.794292 7.557697 6.563160 6.189220 31 C 14.290102 13.506025 11.229962 10.244081 9.880324 32 H 1.080290 3.136232 4.463326 4.878590 5.415051 33 H 3.151653 1.080343 2.873779 4.066950 4.436020 34 H 5.147543 5.493085 4.171405 2.767514 2.225507 35 H 7.380574 6.918975 6.322497 5.350972 3.796151 36 H 5.950124 4.885928 2.759038 2.183465 2.210291 37 H 9.279433 9.328203 7.024294 5.724353 5.842019 38 H 11.210366 10.981386 8.581477 7.379692 7.365475 39 H 13.431307 13.001466 10.604245 9.474259 9.314107 40 H 12.396162 11.381509 9.273450 8.418420 7.926507 41 H 9.922812 8.983644 6.847486 5.938807 5.480170 42 H 4.144537 2.665384 1.087203 2.176636 2.904771 43 H 3.898659 3.169925 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626884 2.650190 22 C 3.092063 4.135612 4.650923 4.581428 3.877635 23 C 4.717875 5.570415 6.309123 6.613158 6.136979 24 C 4.832088 5.572793 6.002661 6.183078 5.778280 25 C 6.092425 6.659716 6.901218 7.105755 6.848089 26 C 7.170102 7.726154 8.081730 8.394994 8.155454 27 C 8.378356 8.831600 9.054312 9.368302 9.219872 28 C 8.653529 9.007906 9.004727 9.229057 9.165638 29 C 7.795555 8.123132 7.972061 8.082830 8.033427 30 C 6.481377 6.907544 6.852160 6.937584 6.791332 31 C 10.020881 10.304069 10.217803 10.446467 10.450545 32 H 5.575783 6.209414 6.889919 6.476497 5.649831 33 H 5.543336 6.148793 6.025363 4.906043 3.891022 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695238 2.727878 37 H 5.536808 6.331525 7.160076 7.571319 7.140294 38 H 7.223373 7.854095 8.393087 8.769665 8.466658 39 H 9.243792 9.698694 9.993636 10.365062 10.216829 40 H 8.290496 8.529847 8.197563 8.226339 8.252819 41 H 5.926656 6.327062 6.120539 6.070866 5.926293 42 H 4.311574 5.250155 5.265747 4.247094 2.947452 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953599 3.764627 2.421892 30 C 5.127311 4.131975 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307775 7.332211 9.053351 9.470002 10.900772 33 H 5.003440 6.454750 8.788994 8.599179 9.773291 34 H 2.963984 3.065762 4.268611 4.684815 6.032763 35 H 4.862157 5.264425 6.676030 6.282086 6.995330 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944573 38 H 6.292934 4.840249 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068352 4.654512 3.406394 40 H 6.951572 6.156446 5.896749 4.634855 3.406445 41 H 4.471010 3.733547 4.038670 2.675805 2.146680 42 H 2.751549 4.143827 6.478742 6.199402 7.343638 43 H 3.082648 4.110009 6.087918 6.127008 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627511 12.754989 11.378655 33 H 11.051227 12.174175 12.159949 11.019251 9.770194 34 H 6.964218 8.243515 8.690985 7.976416 6.645846 35 H 8.124519 8.980962 8.850544 7.836040 6.842592 36 H 6.262156 7.326718 7.310499 6.225617 4.935253 37 H 2.912494 4.246261 5.282273 5.310434 4.312345 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602001 9.716915 9.742160 8.658656 7.391399 43 H 8.490018 9.705099 9.958718 9.056285 7.743276 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450725 4.167569 0.000000 34 H 10.088235 5.542227 6.116202 0.000000 35 H 9.977895 7.926779 7.016526 4.185971 0.000000 36 H 8.629797 6.874838 4.862097 3.974841 5.106804 37 H 6.624617 9.746138 9.766718 4.959505 7.468624 38 H 4.587105 11.773280 11.261067 6.856942 8.500068 39 H 2.673357 14.056236 13.152370 9.028204 9.903605 40 H 2.673816 13.231931 11.204452 8.591783 7.996016 41 H 4.601124 10.751183 8.889226 6.242714 6.149324 42 H 11.050377 5.193886 2.567922 4.796739 6.233325 43 H 11.319853 4.805312 3.522057 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611036 2.251691 0.000000 39 H 8.325655 4.699125 2.460953 0.000000 40 H 6.548780 6.332362 4.958549 4.300514 0.000000 41 H 4.133230 4.785236 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829317 10.683381 8.927347 43 H 3.234454 6.967944 8.516872 10.571781 9.498311 41 42 43 41 H 0.000000 42 H 6.577023 0.000000 43 H 7.120526 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488355077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000019 0.000012 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2471 1700. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2737 1273. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000000269 -0.000000760 2 9 -0.000000286 0.000000635 0.000000428 3 9 -0.000000546 0.000001448 0.000000632 4 8 0.000000135 0.000000948 -0.000000813 5 1 0.000000125 0.000001268 -0.000000941 6 7 -0.000000580 0.000002782 -0.000000395 7 7 0.000000021 0.000002031 -0.000000799 8 7 -0.000000203 0.000001860 -0.000000375 9 7 0.000000092 -0.000000616 -0.000000022 10 7 0.000000410 -0.000003618 0.000000835 11 6 -0.000000274 0.000002497 -0.000000699 12 6 -0.000000516 0.000002297 -0.000000126 13 6 -0.000000144 0.000001318 -0.000000417 14 6 -0.000000023 0.000000953 -0.000000367 15 6 -0.000000203 0.000000702 0.000000088 16 6 -0.000000199 0.000000726 0.000000041 17 6 -0.000000399 0.000000788 0.000000455 18 6 -0.000000575 0.000000636 0.000001060 19 6 -0.000000677 0.000000987 0.000001033 20 6 -0.000000544 0.000001021 0.000000605 21 6 -0.000000053 0.000000384 -0.000000081 22 6 0.000000162 -0.000000135 -0.000000227 23 6 0.000000500 -0.000000922 -0.000000682 24 6 0.000000348 -0.000001035 -0.000000221 25 6 0.000000364 -0.000001604 0.000000011 26 6 0.000000559 -0.000002048 -0.000000294 27 6 0.000000523 -0.000002707 -0.000000075 28 6 0.000000415 -0.000002694 0.000000360 29 6 0.000000278 -0.000002126 0.000000641 30 6 0.000000208 -0.000001737 0.000000467 31 6 0.000000386 -0.000003103 0.000000967 32 1 -0.000000219 0.000002772 -0.000000921 33 1 -0.000000594 0.000002334 0.000000141 34 1 -0.000000009 0.000000595 -0.000000310 35 1 -0.000000629 0.000000437 0.000001295 36 1 -0.000000145 0.000000331 0.000000173 37 1 0.000000664 -0.000001195 -0.000000916 38 1 0.000000678 -0.000002008 -0.000000626 39 1 0.000000699 -0.000002933 -0.000000204 40 1 0.000000074 -0.000002232 0.000001124 41 1 0.000000049 -0.000001324 0.000000699 42 1 -0.000000275 0.000001282 -0.000000047 43 1 0.000000025 0.000001276 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000078 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 50 DE= 1.32D-11 DEPred=-7.58D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00126 0.00208 0.00401 0.00945 0.01093 Eigenvalues --- 0.01272 0.01550 0.01623 0.01677 0.01814 Eigenvalues --- 0.01854 0.01869 0.01951 0.02040 0.02073 Eigenvalues --- 0.02104 0.02145 0.02152 0.02183 0.02196 Eigenvalues --- 0.02209 0.02229 0.02259 0.02374 0.02416 Eigenvalues --- 0.02495 0.02537 0.02581 0.02617 0.02914 Eigenvalues --- 0.03171 0.03414 0.03858 0.05158 0.05630 Eigenvalues --- 0.05929 0.06352 0.06694 0.07397 0.08098 Eigenvalues --- 0.08417 0.09131 0.09390 0.10381 0.12631 Eigenvalues --- 0.13425 0.14742 0.15747 0.15864 0.15970 Eigenvalues --- 0.16000 0.16005 0.16008 0.16040 0.16135 Eigenvalues --- 0.16526 0.16877 0.17996 0.20496 0.21010 Eigenvalues --- 0.21992 0.22460 0.22805 0.22928 0.23746 Eigenvalues --- 0.23888 0.24225 0.24514 0.24756 0.24981 Eigenvalues --- 0.25107 0.25727 0.26148 0.26912 0.28321 Eigenvalues --- 0.29731 0.30114 0.31130 0.31559 0.32934 Eigenvalues --- 0.33214 0.33722 0.34358 0.34730 0.35006 Eigenvalues --- 0.35060 0.35180 0.35299 0.35343 0.35400 Eigenvalues --- 0.35443 0.35512 0.35622 0.35691 0.35939 Eigenvalues --- 0.36076 0.36118 0.37629 0.40119 0.42065 Eigenvalues --- 0.42503 0.43897 0.45098 0.45807 0.46459 Eigenvalues --- 0.46586 0.47772 0.48470 0.49169 0.49772 Eigenvalues --- 0.50922 0.51446 0.51898 0.52391 0.53432 Eigenvalues --- 0.54926 0.55597 0.56924 0.58736 0.61711 Eigenvalues --- 0.64609 0.67578 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.49158890D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26807 0.73193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 2.45717 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-0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.603908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606825 5.318278 7.278273 2 9 0 -1.117585 7.949382 3.830016 3 9 0 3.886702 9.618558 3.858110 4 8 0 3.104089 5.630772 4.900758 5 1 0 3.259494 5.388347 3.966184 6 7 0 5.281250 7.428699 0.957490 7 7 0 4.376830 6.028875 2.470980 8 7 0 4.959887 7.077840 3.090269 9 7 0 2.045531 7.545524 8.477221 10 7 0 -0.362083 9.394118 15.463709 11 6 0 4.592461 6.285995 1.193331 12 6 0 5.490413 7.901356 2.173729 13 6 0 4.932935 7.176713 4.541276 14 6 0 3.528686 6.933772 5.059554 15 6 0 2.414503 8.012838 4.918587 16 6 0 1.056035 7.523335 4.579230 17 6 0 0.112347 8.380447 4.146417 18 6 0 0.347017 9.811577 4.260691 19 6 0 1.636157 10.187601 4.203214 20 6 0 2.660906 9.352327 4.356321 21 6 0 3.059348 7.586270 6.291725 22 6 0 2.276070 6.926761 7.357082 23 6 0 0.975922 5.536117 8.857415 24 6 0 1.308884 6.770026 9.345533 25 6 0 0.949586 7.317669 10.667248 26 6 0 0.334642 6.521061 11.642180 27 6 0 -0.006384 7.050527 12.876483 28 6 0 0.270960 8.394682 13.152904 29 6 0 0.890046 9.199500 12.190642 30 6 0 1.225425 8.659667 10.957970 31 6 0 -0.079702 8.948472 14.433012 32 1 0 4.240150 5.626630 0.413496 33 1 0 6.002626 8.815457 2.436783 34 1 0 0.824403 6.471850 4.695386 35 1 0 -0.477004 10.448605 4.576558 36 1 0 3.686053 8.378493 6.689136 37 1 0 0.399299 4.753538 9.328245 38 1 0 0.125950 5.475439 11.443483 39 1 0 -0.481433 6.430876 13.628549 40 1 0 1.103099 10.239278 12.412098 41 1 0 1.704668 9.273143 10.204424 42 1 0 5.314121 8.155698 4.821087 43 1 0 5.575873 6.399887 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122070 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827018 4.934063 4.195478 0.000000 5 H 3.702182 5.073092 4.277821 0.977930 0.000000 6 N 7.609703 7.033322 3.892795 4.849942 4.159661 7 N 5.593562 5.976949 3.879457 2.771674 1.973411 8 N 5.646101 6.184050 2.862962 2.969152 2.552048 9 N 2.567210 5.636038 5.387352 4.192602 5.145538 10 N 9.353633 11.747377 12.360925 11.736825 12.702562 11 C 6.846679 6.505658 4.324942 4.048405 3.204885 12 C 6.914544 6.812579 2.890988 4.276305 3.808557 13 C 4.691262 6.140986 2.742978 2.421537 2.515827 14 C 3.350536 4.912338 2.963058 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479937 2.917025 16 C 3.528524 2.338260 3.594809 2.807081 3.128775 17 C 4.628052 1.341141 3.982687 4.132827 4.346225 18 C 5.557217 2.407968 3.567730 5.048788 5.304170 19 C 5.759093 3.568192 2.346883 4.837983 5.071907 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000285 4.699225 2.898057 3.851237 23 C 1.714405 5.956624 7.080397 4.493684 5.400063 24 C 2.543601 6.139997 6.698588 4.927137 5.886535 25 C 3.989321 7.170774 7.764348 6.382783 7.345898 26 C 4.702002 8.073349 9.099635 7.342290 8.292087 27 C 6.078082 9.158672 10.152928 8.677726 9.634429 28 C 6.764620 9.436238 10.048116 9.152252 10.117568 29 C 6.301510 8.688697 8.864911 8.413098 9.369145 30 C 4.985030 7.536706 7.642636 7.028044 7.982734 31 C 8.198352 10.700416 11.314147 10.583361 11.548991 32 H 7.358984 6.765583 5.284485 4.628841 3.693245 33 H 7.415750 7.306749 2.672504 4.961341 4.648540 34 H 2.934999 2.589070 4.469953 2.438557 2.763219 35 H 6.161320 2.685848 4.499675 6.011726 6.319824 36 H 3.746357 5.606571 3.097213 3.329707 4.066619 37 H 2.445289 6.537957 8.108809 5.261946 6.110270 38 H 4.423423 8.101337 9.425846 7.190319 8.107816 39 H 6.776777 9.935884 11.167067 9.469449 10.413582 40 H 7.129246 9.155719 9.016898 9.036732 9.975722 41 H 4.920660 7.095810 6.719842 6.584384 7.511641 42 H 5.275677 6.510886 2.259383 3.356463 3.551138 43 H 4.719973 6.963454 3.799550 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142593 0.000000 10 N 15.688865 14.233523 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431647 1.454621 4.895384 12.339111 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924404 3.711821 3.270466 3.608102 10.991677 16 C 5.565825 4.207827 4.201849 4.021683 11.134755 17 C 6.147572 5.150028 5.129412 4.815616 11.372498 18 C 6.398117 5.809586 5.488331 5.079279 11.233197 19 C 5.606512 5.273227 4.685770 5.041359 11.463915 20 C 4.703042 4.188585 3.472966 4.541481 11.511485 21 C 5.780636 4.331205 3.757641 2.409539 9.954888 22 C 7.087866 5.393829 5.042955 1.300279 8.874970 23 C 9.193832 7.252278 7.176967 2.307884 7.766437 24 C 9.304451 7.564461 7.249337 1.377683 6.863678 25 C 10.632735 8.976959 8.576167 2.459519 5.388706 26 C 11.809121 10.034562 9.738483 3.740806 4.831560 27 C 13.044711 11.337143 10.974268 4.879435 3.508943 28 C 13.219843 11.685833 11.179298 5.072689 2.596043 29 C 12.190248 10.801961 10.192244 4.226143 3.509796 30 C 10.861612 9.427695 8.851503 2.840424 4.833351 31 C 14.582154 13.094843 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182813 33 H 2.152160 3.226364 2.129239 7.331999 14.510174 34 H 5.894991 4.214729 4.477259 4.116577 11.220703 35 H 7.441437 6.893995 6.567411 5.477795 10.938703 36 H 6.024826 4.877573 4.033137 2.565618 9.716586 37 H 10.052835 8.029279 8.069305 3.351046 7.730369 38 H 11.846873 9.943947 9.783191 4.094967 5.635285 39 H 13.955641 12.176028 11.877788 5.845012 3.487529 40 H 12.512568 11.281429 10.571944 4.860838 3.489038 41 H 10.084627 8.801811 8.125700 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125114 43 H 4.147166 2.791326 2.085828 5.110490 12.428371 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124063 2.680293 1.557453 0.000000 16 C 5.049914 5.058957 3.892550 2.586948 1.483311 17 C 5.760110 5.748444 4.984271 3.820740 2.455871 18 C 6.313653 5.870168 5.296403 4.363824 2.818295 19 C 5.746447 4.919452 4.477553 3.860361 2.418093 20 C 4.810177 3.856829 3.151131 2.664017 1.473462 21 C 5.480399 4.792416 2.596563 1.471149 1.575847 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507635 8.405156 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031585 4.829488 4.729146 25 C 10.202450 9.648817 7.308521 6.184285 5.972968 26 C 11.285509 10.869165 8.485105 7.328248 7.194297 27 C 12.578947 12.061825 9.689607 8.579903 8.373461 28 C 12.890046 12.166690 9.868009 8.845866 8.517309 29 C 11.963998 11.098969 8.885349 7.934001 7.524289 30 C 10.598086 9.794287 7.557695 6.563158 6.189220 31 C 14.290103 13.506023 11.229965 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873780 4.066944 4.436008 34 H 5.147542 5.493076 4.171405 2.767515 2.225507 35 H 7.380584 6.918969 6.322497 5.350971 3.796150 36 H 5.950126 4.885927 2.759039 2.183465 2.210291 37 H 9.279432 9.328200 7.024295 5.724353 5.842018 38 H 11.210367 10.981388 8.581486 7.379696 7.365470 39 H 13.431308 13.001468 10.604253 9.474262 9.314101 40 H 12.396162 11.381503 9.273446 8.418418 7.926508 41 H 9.922812 8.983637 6.847480 5.938804 5.480174 42 H 4.144538 2.665384 1.087203 2.176637 2.904772 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053866 3.626882 2.650189 22 C 3.092063 4.135610 4.650919 4.581425 3.877634 23 C 4.717873 5.570411 6.309117 6.613154 6.136977 24 C 4.832085 5.572787 6.002652 6.183071 5.778276 25 C 6.092421 6.659707 6.901206 7.105746 6.848084 26 C 7.170092 7.726136 8.081709 8.394979 8.155447 27 C 8.378346 8.831581 9.054290 9.368286 9.219864 28 C 8.653523 9.007894 9.004711 9.229045 9.165631 29 C 7.795555 8.123129 7.972054 8.082824 8.033424 30 C 6.481379 6.907544 6.852157 6.937580 6.791330 31 C 10.020875 10.304056 10.217786 10.446453 10.450538 32 H 5.575789 6.209425 6.889933 6.476511 5.649840 33 H 5.543322 6.148777 6.025347 4.906027 3.891008 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370381 3.695234 2.727875 37 H 5.536806 6.331520 7.160070 7.571315 7.140292 38 H 7.223359 7.854071 8.393061 8.769647 8.466649 39 H 9.243779 9.698671 9.993609 10.365043 10.216819 40 H 8.290500 8.529849 8.197562 8.226336 8.252817 41 H 5.926665 6.327071 6.120546 6.070869 5.926295 42 H 4.311575 5.250156 5.265748 4.247095 2.947453 43 H 4.673251 5.868688 6.282952 5.517901 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307778 7.332213 9.053350 9.470003 10.900773 33 H 5.003435 6.454745 8.788990 8.599175 9.773287 34 H 2.963986 3.065764 4.268611 4.684815 6.032762 35 H 4.862154 5.264420 6.676022 6.282075 6.995315 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162113 39 H 8.228064 6.868844 5.068352 4.654512 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733546 4.038671 2.675805 2.146680 42 H 2.751550 4.143829 6.478744 6.199405 7.343641 43 H 3.082649 4.110009 6.087920 6.127011 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243360 13.627512 12.754990 11.378656 33 H 11.051227 12.174174 12.159945 11.019243 9.770187 34 H 6.964211 8.243508 8.690983 7.976418 6.645850 35 H 8.124493 8.980934 8.850523 7.836030 6.842587 36 H 6.262160 7.326721 7.310500 6.225615 4.935250 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716923 9.742164 8.658656 7.391398 43 H 8.490028 9.705108 9.958722 9.056283 7.743273 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088232 5.542229 6.116189 0.000000 35 H 9.977873 7.926794 7.016510 4.185971 0.000000 36 H 8.629797 6.874840 4.862093 3.974842 5.106798 37 H 6.624618 9.746137 9.766714 4.959506 7.468616 38 H 4.587105 11.773280 11.261069 6.856930 8.500035 39 H 2.673357 14.056236 13.152371 9.028194 9.903570 40 H 2.673816 13.231933 11.204443 8.591789 7.996014 41 H 4.601124 10.751185 8.889216 6.242724 6.149332 42 H 11.050381 5.193886 2.567922 4.796740 6.233326 43 H 11.319858 4.805309 3.522064 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611042 2.251687 0.000000 39 H 8.325659 4.699124 2.460952 0.000000 40 H 6.548776 6.332364 4.958548 4.300514 0.000000 41 H 4.133223 4.785239 4.295367 4.958039 2.483773 42 H 2.487941 7.486298 8.829329 10.683391 8.927344 43 H 3.234456 6.967946 8.516887 10.571794 9.498305 41 42 43 41 H 0.000000 42 H 6.577017 0.000000 43 H 7.120517 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489929476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000014 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000000246 -0.000000807 2 9 -0.000000301 0.000000646 0.000000409 3 9 -0.000000571 0.000001430 0.000000601 4 8 0.000000259 0.000000948 -0.000000870 5 1 0.000000065 0.000001312 -0.000000883 6 7 -0.000000457 0.000002748 -0.000000315 7 7 -0.000000072 0.000001984 -0.000000838 8 7 -0.000000297 0.000001951 -0.000000344 9 7 0.000000112 -0.000000600 -0.000000066 10 7 0.000000462 -0.000003631 0.000000913 11 6 -0.000000324 0.000002578 -0.000000686 12 6 -0.000000413 0.000002235 -0.000000264 13 6 -0.000000134 0.000001359 -0.000000397 14 6 -0.000000143 0.000000680 -0.000000315 15 6 -0.000000147 0.000000954 0.000000236 16 6 -0.000000174 0.000000725 0.000000084 17 6 -0.000000403 0.000000556 0.000000473 18 6 -0.000000508 0.000000872 0.000000988 19 6 -0.000000643 0.000000870 0.000001018 20 6 -0.000000579 0.000000999 0.000000625 21 6 -0.000000021 0.000000432 -0.000000243 22 6 0.000000125 -0.000000143 -0.000000193 23 6 0.000000530 -0.000000941 -0.000000715 24 6 0.000000326 -0.000001039 -0.000000196 25 6 0.000000351 -0.000001604 0.000000002 26 6 0.000000577 -0.000002067 -0.000000290 27 6 0.000000574 -0.000002621 -0.000000002 28 6 0.000000415 -0.000002665 0.000000444 29 6 0.000000205 -0.000002153 0.000000676 30 6 0.000000168 -0.000001707 0.000000486 31 6 0.000000357 -0.000003161 0.000000737 32 1 -0.000000229 0.000002769 -0.000000895 33 1 -0.000000571 0.000002309 0.000000171 34 1 -0.000000022 0.000000619 -0.000000308 35 1 -0.000000678 0.000000431 0.000001287 36 1 -0.000000134 0.000000298 0.000000208 37 1 0.000000674 -0.000001189 -0.000000900 38 1 0.000000727 -0.000002020 -0.000000613 39 1 0.000000758 -0.000002941 -0.000000200 40 1 0.000000039 -0.000002248 0.000001104 41 1 0.000000012 -0.000001319 0.000000666 42 1 -0.000000306 0.000001307 -0.000000047 43 1 0.000000055 0.000001279 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000023 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 51 DE= -1.96D-11 DEPred=-2.60D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00173 0.00219 0.00297 0.00925 0.01060 Eigenvalues --- 0.01278 0.01553 0.01612 0.01675 0.01815 Eigenvalues --- 0.01859 0.01871 0.01951 0.02039 0.02069 Eigenvalues --- 0.02104 0.02145 0.02152 0.02182 0.02196 Eigenvalues --- 0.02208 0.02229 0.02255 0.02347 0.02422 Eigenvalues --- 0.02493 0.02536 0.02582 0.02613 0.02923 Eigenvalues --- 0.03236 0.03415 0.03855 0.05172 0.05625 Eigenvalues --- 0.05930 0.06350 0.06620 0.07337 0.08122 Eigenvalues --- 0.08426 0.09133 0.09305 0.10305 0.12612 Eigenvalues --- 0.13455 0.14697 0.15722 0.15862 0.15971 Eigenvalues --- 0.16000 0.16003 0.16008 0.16020 0.16137 Eigenvalues --- 0.16543 0.16806 0.17985 0.20484 0.20995 Eigenvalues --- 0.21996 0.22468 0.22775 0.22922 0.23701 Eigenvalues --- 0.23902 0.24195 0.24534 0.24720 0.24982 Eigenvalues --- 0.25106 0.25675 0.26152 0.26971 0.28330 Eigenvalues --- 0.29745 0.30249 0.30993 0.31572 0.32943 Eigenvalues --- 0.33289 0.34013 0.34325 0.34740 0.35011 Eigenvalues --- 0.35065 0.35184 0.35302 0.35350 0.35399 Eigenvalues --- 0.35444 0.35519 0.35688 0.35705 0.35962 Eigenvalues --- 0.36098 0.36150 0.37825 0.40089 0.42084 Eigenvalues --- 0.42504 0.44093 0.45082 0.45803 0.46297 Eigenvalues --- 0.46506 0.47777 0.48550 0.48997 0.49645 Eigenvalues --- 0.50918 0.51202 0.51819 0.52319 0.53385 Eigenvalues --- 0.54867 0.55580 0.56962 0.58724 0.61716 Eigenvalues --- 0.64615 0.67751 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.55209137D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91227 0.08773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 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-0.00000 -0.00104 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.877104D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606822 5.318278 7.278273 2 9 0 -1.117585 7.949381 3.830012 3 9 0 3.886702 9.618558 3.858111 4 8 0 3.104088 5.630772 4.900758 5 1 0 3.259493 5.388348 3.966184 6 7 0 5.281253 7.428699 0.957491 7 7 0 4.376830 6.028876 2.470980 8 7 0 4.959887 7.077841 3.090270 9 7 0 2.045530 7.545524 8.477221 10 7 0 -0.362078 9.394117 15.463712 11 6 0 4.592462 6.285996 1.193332 12 6 0 5.490415 7.901356 2.173730 13 6 0 4.932935 7.176713 4.541277 14 6 0 3.528686 6.933772 5.059554 15 6 0 2.414502 8.012838 4.918587 16 6 0 1.056034 7.523335 4.579229 17 6 0 0.112347 8.380446 4.146414 18 6 0 0.347016 9.811576 4.260687 19 6 0 1.636156 10.187600 4.203211 20 6 0 2.660905 9.352327 4.356320 21 6 0 3.059346 7.586271 6.291725 22 6 0 2.276068 6.926761 7.357082 23 6 0 0.975919 5.536118 8.857415 24 6 0 1.308883 6.770027 9.345533 25 6 0 0.949585 7.317669 10.667249 26 6 0 0.334642 6.521061 11.642180 27 6 0 -0.006383 7.050526 12.876484 28 6 0 0.270962 8.394681 13.152905 29 6 0 0.890047 9.199500 12.190643 30 6 0 1.225425 8.659667 10.957971 31 6 0 -0.079699 8.948471 14.433014 32 1 0 4.240151 5.626632 0.413496 33 1 0 6.002628 8.815456 2.436786 34 1 0 0.824403 6.471850 4.695385 35 1 0 -0.477006 10.448604 4.576551 36 1 0 3.686051 8.378493 6.689136 37 1 0 0.399296 4.753539 9.328245 38 1 0 0.125950 5.475439 11.443484 39 1 0 -0.481431 6.430876 13.628550 40 1 0 1.103100 10.239278 12.412099 41 1 0 1.704667 9.273143 10.204424 42 1 0 5.314120 8.155699 4.821088 43 1 0 5.575872 6.399888 4.964202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702183 5.073090 4.277821 0.977930 0.000000 6 N 7.609704 7.033322 3.892795 4.849943 4.159661 7 N 5.593563 5.976947 3.879455 2.771674 1.973411 8 N 5.646102 6.184049 2.862962 2.969152 2.552048 9 N 2.567210 5.636040 5.387352 4.192602 5.145539 10 N 9.353633 11.747384 12.360926 11.736826 12.702563 11 C 6.846680 6.505657 4.324941 4.048405 3.204885 12 C 6.914545 6.812579 2.890989 4.276305 3.808558 13 C 4.691263 6.140985 2.742978 2.421537 2.515827 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479937 2.917024 16 C 3.528524 2.338260 3.594809 2.807081 3.128774 17 C 4.628051 1.341141 3.982687 4.132827 4.346224 18 C 5.557217 2.407968 3.567730 5.048788 5.304169 19 C 5.759094 3.568192 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000286 4.699225 2.898057 3.851238 23 C 1.714405 5.956625 7.080397 4.493685 5.400064 24 C 2.543601 6.139999 6.698588 4.927138 5.886536 25 C 3.989321 7.170778 7.764348 6.382783 7.345898 26 C 4.702002 8.073353 9.099635 7.342290 8.292087 27 C 6.078082 9.158677 10.152928 8.677727 9.634429 28 C 6.764620 9.436244 10.048117 9.152253 10.117569 29 C 6.301510 8.688702 8.864911 8.413099 9.369145 30 C 4.985030 7.536711 7.642636 7.028045 7.982734 31 C 8.198352 10.700423 11.314147 10.583361 11.548992 32 H 7.358985 6.765580 5.284484 4.628842 3.693246 33 H 7.415751 7.306751 2.672505 4.961342 4.648540 34 H 2.934998 2.589070 4.469953 2.438557 2.763219 35 H 6.161321 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606572 3.097213 3.329707 4.066619 37 H 2.445289 6.537959 8.108809 5.261947 6.110271 38 H 4.423423 8.101341 9.425846 7.190320 8.107817 39 H 6.776777 9.935890 11.167067 9.469450 10.413582 40 H 7.129246 9.155725 9.016898 9.036732 9.975722 41 H 4.920660 7.095815 6.719842 6.584385 7.511641 42 H 5.275677 6.510885 2.259382 3.356463 3.551138 43 H 4.719974 6.963453 3.799549 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618920 6.142593 0.000000 10 N 15.688866 14.233523 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431648 1.454621 4.895384 12.339110 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924405 3.711821 3.270466 3.608102 10.991678 16 C 5.565826 4.207826 4.201848 4.021683 11.134758 17 C 6.147572 5.150026 5.129412 4.815618 11.372504 18 C 6.398117 5.809584 5.488330 5.079282 11.233203 19 C 5.606511 5.273225 4.685769 5.041361 11.463919 20 C 4.703042 4.188583 3.472965 4.541481 11.511487 21 C 5.780636 4.331204 3.757641 2.409539 9.954888 22 C 7.087866 5.393829 5.042955 1.300279 8.874971 23 C 9.193833 7.252279 7.176968 2.307884 7.766437 24 C 9.304452 7.564461 7.249337 1.377683 6.863678 25 C 10.632736 8.976960 8.576167 2.459519 5.388706 26 C 11.809122 10.034562 9.738483 3.740806 4.831560 27 C 13.044712 11.337144 10.974268 4.879435 3.508943 28 C 13.219844 11.685833 11.179298 5.072690 2.596043 29 C 12.190248 10.801961 10.192243 4.226143 3.509796 30 C 10.861613 9.427695 8.851503 2.840424 4.833351 31 C 14.582155 13.094844 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.332000 14.510174 34 H 5.894992 4.214729 4.477259 4.116577 11.220706 35 H 7.441436 6.893993 6.567410 5.477799 10.938712 36 H 6.024827 4.877573 4.033137 2.565618 9.716585 37 H 10.052836 8.029280 8.069306 3.351046 7.730369 38 H 11.846874 9.943947 9.783191 4.094967 5.635285 39 H 13.955642 12.176028 11.877788 5.845012 3.487529 40 H 12.512568 11.281429 10.571943 4.860838 3.489038 41 H 10.084628 8.801811 8.125700 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125112 43 H 4.147166 2.791327 2.085828 5.110489 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124064 2.680293 1.557453 0.000000 16 C 5.049914 5.058958 3.892550 2.586948 1.483311 17 C 5.760108 5.748445 4.984271 3.820740 2.455871 18 C 6.313652 5.870168 5.296403 4.363824 2.818295 19 C 5.746445 4.919453 4.477553 3.860361 2.418093 20 C 4.810176 3.856830 3.151131 2.664017 1.473462 21 C 5.480399 4.792417 2.596563 1.471149 1.575847 22 C 6.615745 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031585 4.829488 4.729146 25 C 10.202451 9.648818 7.308521 6.184285 5.972968 26 C 11.285510 10.869165 8.485105 7.328248 7.194298 27 C 12.578948 12.061826 9.689606 8.579903 8.373461 28 C 12.890047 12.166690 9.868008 8.845866 8.517309 29 C 11.963998 11.098969 8.885348 7.934001 7.524290 30 C 10.598087 9.794287 7.557695 6.563158 6.189221 31 C 14.290103 13.506023 11.229964 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147543 5.493078 4.171405 2.767515 2.225507 35 H 7.380582 6.918969 6.322497 5.350971 3.796151 36 H 5.950125 4.885927 2.759039 2.183465 2.210291 37 H 9.279433 9.328201 7.024295 5.724354 5.842018 38 H 11.210368 10.981389 8.581486 7.379696 7.365470 39 H 13.431308 13.001468 10.604253 9.474262 9.314102 40 H 12.396162 11.381503 9.273445 8.418418 7.926508 41 H 9.922812 8.983637 6.847479 5.938804 5.480174 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053867 3.626883 2.650190 22 C 3.092063 4.135611 4.650921 4.581426 3.877634 23 C 4.717873 5.570412 6.309118 6.613155 6.136977 24 C 4.832086 5.572789 6.002655 6.183073 5.778277 25 C 6.092423 6.659710 6.901210 7.105749 6.848085 26 C 7.170094 7.726140 8.081713 8.394981 8.155448 27 C 8.378348 8.831585 9.054294 9.368289 9.219865 28 C 8.653525 9.007899 9.004716 9.229049 9.165633 29 C 7.795557 8.123133 7.972059 8.082827 8.033425 30 C 6.481381 6.907548 6.852161 6.937584 6.791331 31 C 10.020877 10.304061 10.217792 10.446457 10.450540 32 H 5.575788 6.209423 6.889930 6.476508 5.649839 33 H 5.543324 6.148779 6.025348 4.906029 3.891010 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385978 4.370383 3.695235 2.727876 37 H 5.536807 6.331522 7.160072 7.571316 7.140292 38 H 7.223360 7.854074 8.393065 8.769649 8.466650 39 H 9.243781 9.698675 9.993614 10.365046 10.216820 40 H 8.290502 8.529853 8.197568 8.226340 8.252819 41 H 5.926666 6.327075 6.120551 6.070872 5.926296 42 H 4.311575 5.250156 5.265748 4.247095 2.947453 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518126 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307778 7.332213 9.053352 9.470003 10.900774 33 H 5.003435 6.454746 8.788990 8.599175 9.773287 34 H 2.963985 3.065764 4.268612 4.684816 6.032763 35 H 4.862156 5.264422 6.676024 6.282078 6.995320 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162112 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733546 4.038671 2.675805 2.146680 42 H 2.751550 4.143829 6.478744 6.199404 7.343640 43 H 3.082649 4.110010 6.087920 6.127010 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243361 13.627513 12.754991 11.378657 33 H 11.051227 12.174173 12.159945 11.019243 9.770187 34 H 6.964212 8.243509 8.690985 7.976420 6.645852 35 H 8.124498 8.980941 8.850531 7.836038 6.842593 36 H 6.262160 7.326721 7.310500 6.225614 4.935250 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602008 9.716921 9.742162 8.658654 7.391397 43 H 8.490028 9.705107 9.958721 9.056282 7.743272 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088234 5.542230 6.116191 0.000000 35 H 9.977881 7.926791 7.016511 4.185971 0.000000 36 H 8.629797 6.874840 4.862093 3.974841 5.106801 37 H 6.624618 9.746138 9.766715 4.959506 7.468619 38 H 4.587105 11.773281 11.261069 6.856931 8.500040 39 H 2.673357 14.056237 13.152371 9.028196 9.903577 40 H 2.673816 13.231934 11.204442 8.591790 7.996022 41 H 4.601125 10.751186 8.889216 6.242725 6.149338 42 H 11.050380 5.193886 2.567922 4.796740 6.233326 43 H 11.319857 4.805309 3.522063 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611042 2.251687 0.000000 39 H 8.325659 4.699124 2.460952 0.000000 40 H 6.548776 6.332364 4.958549 4.300514 0.000000 41 H 4.133223 4.785239 4.295367 4.958039 2.483773 42 H 2.487941 7.486298 8.829328 10.683390 8.927342 43 H 3.234455 6.967946 8.516886 10.571793 9.498304 41 42 43 41 H 0.000000 42 H 6.577016 0.000000 43 H 7.120516 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488766305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000001 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2928 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2348 1830. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000396 -0.000000269 -0.000000799 2 9 -0.000000285 0.000000670 0.000000495 3 9 -0.000000574 0.000001417 0.000000543 4 8 0.000000175 0.000000946 -0.000000822 5 1 0.000000083 0.000001270 -0.000000925 6 7 -0.000000593 0.000002813 -0.000000440 7 7 0.000000117 0.000001983 -0.000000725 8 7 -0.000000322 0.000001848 -0.000000424 9 7 0.000000090 -0.000000567 -0.000000056 10 7 0.000000315 -0.000003574 0.000000843 11 6 -0.000000351 0.000002526 -0.000000606 12 6 -0.000000459 0.000002286 -0.000000123 13 6 -0.000000126 0.000001335 -0.000000438 14 6 -0.000000079 0.000000872 -0.000000344 15 6 -0.000000118 0.000000779 0.000000141 16 6 -0.000000227 0.000000741 -0.000000029 17 6 -0.000000416 0.000000718 0.000000448 18 6 -0.000000552 0.000000709 0.000001086 19 6 -0.000000728 0.000001007 0.000001046 20 6 -0.000000501 0.000000985 0.000000630 21 6 -0.000000007 0.000000374 -0.000000169 22 6 0.000000153 -0.000000141 -0.000000183 23 6 0.000000551 -0.000000958 -0.000000714 24 6 0.000000326 -0.000001053 -0.000000247 25 6 0.000000381 -0.000001607 0.000000011 26 6 0.000000573 -0.000002088 -0.000000229 27 6 0.000000574 -0.000002510 0.000000009 28 6 0.000000397 -0.000002658 0.000000469 29 6 0.000000142 -0.000002204 0.000000766 30 6 0.000000202 -0.000001670 0.000000505 31 6 0.000000495 -0.000003253 0.000000670 32 1 -0.000000233 0.000002764 -0.000000917 33 1 -0.000000579 0.000002348 0.000000146 34 1 -0.000000014 0.000000583 -0.000000314 35 1 -0.000000619 0.000000415 0.000001329 36 1 -0.000000141 0.000000318 0.000000195 37 1 0.000000673 -0.000001191 -0.000000911 38 1 0.000000726 -0.000002032 -0.000000625 39 1 0.000000748 -0.000002939 -0.000000230 40 1 0.000000032 -0.000002255 0.000001080 41 1 0.000000026 -0.000001319 0.000000660 42 1 -0.000000288 0.000001290 -0.000000052 43 1 0.000000038 0.000001289 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000103 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 52 Trust test= 0.00D+00 RLast= 6.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00066 0.00208 0.00302 0.00942 0.01100 Eigenvalues --- 0.01324 0.01558 0.01616 0.01676 0.01813 Eigenvalues --- 0.01864 0.01872 0.01959 0.02046 0.02073 Eigenvalues --- 0.02107 0.02146 0.02151 0.02182 0.02196 Eigenvalues --- 0.02209 0.02230 0.02255 0.02342 0.02421 Eigenvalues --- 0.02500 0.02537 0.02583 0.02614 0.02889 Eigenvalues --- 0.03145 0.03402 0.03890 0.05154 0.05640 Eigenvalues --- 0.05956 0.06367 0.06582 0.07425 0.08179 Eigenvalues --- 0.08452 0.09148 0.09416 0.10365 0.12856 Eigenvalues --- 0.13615 0.14812 0.15727 0.15860 0.15972 Eigenvalues --- 0.16000 0.16003 0.16008 0.16026 0.16143 Eigenvalues --- 0.16607 0.16825 0.18186 0.20538 0.20972 Eigenvalues --- 0.21983 0.22467 0.22778 0.22909 0.23701 Eigenvalues --- 0.23882 0.24192 0.24551 0.24735 0.24993 Eigenvalues --- 0.25103 0.25702 0.26175 0.27101 0.28391 Eigenvalues --- 0.29836 0.30381 0.31024 0.31591 0.32930 Eigenvalues --- 0.33329 0.33840 0.34360 0.34767 0.35011 Eigenvalues --- 0.35068 0.35175 0.35303 0.35361 0.35399 Eigenvalues --- 0.35444 0.35522 0.35694 0.35746 0.35980 Eigenvalues --- 0.36114 0.36206 0.37623 0.40147 0.42123 Eigenvalues --- 0.42501 0.43765 0.45084 0.45798 0.46339 Eigenvalues --- 0.46530 0.47773 0.48682 0.49322 0.49527 Eigenvalues --- 0.50943 0.51427 0.51862 0.52286 0.53539 Eigenvalues --- 0.55073 0.55546 0.56995 0.58742 0.61626 Eigenvalues --- 0.64631 0.67980 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.66279054D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06655 0.93345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 -0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.481166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606826 5.318277 7.278273 2 9 0 -1.117585 7.949384 3.830019 3 9 0 3.886702 9.618557 3.858109 4 8 0 3.104089 5.630771 4.900757 5 1 0 3.259491 5.388348 3.966183 6 7 0 5.281252 7.428698 0.957489 7 7 0 4.376826 6.028877 2.470979 8 7 0 4.959886 7.077840 3.090269 9 7 0 2.045531 7.545523 8.477221 10 7 0 -0.362086 9.394119 15.463708 11 6 0 4.592459 6.285997 1.193330 12 6 0 5.490416 7.901354 2.173728 13 6 0 4.932935 7.176712 4.541275 14 6 0 3.528686 6.933771 5.059553 15 6 0 2.414504 8.012838 4.918588 16 6 0 1.056035 7.523336 4.579232 17 6 0 0.112348 8.380448 4.146419 18 6 0 0.347018 9.811578 4.260693 19 6 0 1.636158 10.187601 4.203215 20 6 0 2.660907 9.352327 4.356321 21 6 0 3.059349 7.586270 6.291725 22 6 0 2.276070 6.926760 7.357083 23 6 0 0.975923 5.536117 8.857416 24 6 0 1.308885 6.770026 9.345533 25 6 0 0.949586 7.317669 10.667248 26 6 0 0.334645 6.521060 11.642181 27 6 0 -0.006382 7.050526 12.876484 28 6 0 0.270959 8.394682 13.152903 29 6 0 0.890041 9.199501 12.190640 30 6 0 1.225422 8.659668 10.957969 31 6 0 -0.079704 8.948472 14.433011 32 1 0 4.240146 5.626634 0.413494 33 1 0 6.002632 8.815453 2.436784 34 1 0 0.824402 6.471851 4.695388 35 1 0 -0.477003 10.448606 4.576560 36 1 0 3.686054 8.378492 6.689136 37 1 0 0.399300 4.753537 9.328246 38 1 0 0.125956 5.475437 11.443486 39 1 0 -0.481428 6.430875 13.628551 40 1 0 1.103092 10.239280 12.412095 41 1 0 1.704662 9.273144 10.204421 42 1 0 5.314121 8.155697 4.821086 43 1 0 5.575873 6.399886 4.964200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122070 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934063 4.195478 0.000000 5 H 3.702183 5.073091 4.277820 0.977930 0.000000 6 N 7.609705 7.033325 3.892794 4.849943 4.159662 7 N 5.593562 5.976947 3.879453 2.771673 1.973411 8 N 5.646101 6.184051 2.862961 2.969152 2.552049 9 N 2.567210 5.636036 5.387353 4.192602 5.145539 10 N 9.353633 11.747373 12.360927 11.736826 12.702563 11 C 6.846680 6.505658 4.324939 4.048405 3.204885 12 C 6.914545 6.812583 2.890989 4.276306 3.808558 13 C 4.691262 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917024 16 C 3.528525 2.338260 3.594808 2.807081 3.128774 17 C 4.628052 1.341141 3.982686 4.132827 4.346224 18 C 5.557218 2.407968 3.567730 5.048789 5.304168 19 C 5.759094 3.568192 2.346883 4.837983 5.071905 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000284 4.699226 2.898057 3.851237 23 C 1.714405 5.956623 7.080398 4.493684 5.400063 24 C 2.543601 6.139995 6.698589 4.927138 5.886536 25 C 3.989321 7.170771 7.764349 6.382783 7.345898 26 C 4.702002 8.073348 9.099636 7.342290 8.292087 27 C 6.078082 9.158671 10.152929 8.677727 9.634429 28 C 6.764620 9.436234 10.048118 9.152253 10.117569 29 C 6.301510 8.688691 8.864912 8.413099 9.369145 30 C 4.985030 7.536701 7.642637 7.028045 7.982734 31 C 8.198352 10.700412 11.314148 10.583362 11.548991 32 H 7.358984 6.765582 5.284481 4.628841 3.693245 33 H 7.415752 7.306755 2.672507 4.961342 4.648541 34 H 2.934999 2.589070 4.469952 2.438557 2.763218 35 H 6.161321 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606571 3.097215 3.329707 4.066619 37 H 2.445289 6.537957 8.108810 5.261946 6.110270 38 H 4.423423 8.101339 9.425848 7.190320 8.107816 39 H 6.776777 9.935884 11.167069 9.469450 10.413582 40 H 7.129246 9.155712 9.016899 9.036733 9.975722 41 H 4.920660 7.095803 6.719843 6.584385 7.511641 42 H 5.275676 6.510885 2.259382 3.356463 3.551139 43 H 4.719974 6.963454 3.799549 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618920 6.142593 0.000000 10 N 15.688866 14.233522 13.667133 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192208 14.598071 13 C 3.609480 2.431648 1.454621 4.895385 12.339112 14 C 4.488137 2.870347 2.438682 3.775505 11.377076 15 C 4.924406 3.711819 3.270466 3.608101 10.991676 16 C 5.565828 4.207826 4.201849 4.021681 11.134753 17 C 6.147575 5.150026 5.129413 4.815614 11.372495 18 C 6.398120 5.809584 5.488331 5.079277 11.233194 19 C 5.606513 5.273224 4.685769 5.041358 11.463913 20 C 4.703043 4.188582 3.472965 4.541480 11.511485 21 C 5.780637 4.331204 3.757641 2.409539 9.954888 22 C 7.087867 5.393828 5.042955 1.300279 8.874971 23 C 9.193833 7.252278 7.176968 2.307884 7.766437 24 C 9.304452 7.564460 7.249337 1.377683 6.863678 25 C 10.632736 8.976959 8.576167 2.459519 5.388706 26 C 11.809122 10.034561 9.738484 3.740806 4.831560 27 C 13.044712 11.337143 10.974269 4.879435 3.508943 28 C 13.219844 11.685833 11.179299 5.072690 2.596043 29 C 12.190249 10.801961 10.192245 4.226143 3.509796 30 C 10.861613 9.427694 8.851503 2.840424 4.833351 31 C 14.582155 13.094843 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129239 7.332001 14.510177 34 H 5.894994 4.214728 4.477260 4.116575 11.220701 35 H 7.441439 6.893993 6.567411 5.477794 10.938699 36 H 6.024827 4.877572 4.033137 2.565618 9.716586 37 H 10.052836 8.029279 8.069306 3.351046 7.730369 38 H 11.846874 9.943947 9.783190 4.094967 5.635285 39 H 13.955642 12.176028 11.877788 5.845012 3.487529 40 H 12.512569 11.281429 10.571945 4.860839 3.489038 41 H 10.084628 8.801810 8.125701 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125115 43 H 4.147166 2.791328 2.085828 5.110490 12.428373 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647905 4.124066 2.680293 1.557453 0.000000 16 C 5.049914 5.058960 3.892550 2.586948 1.483312 17 C 5.760110 5.748448 4.984271 3.820740 2.455871 18 C 6.313653 5.870172 5.296403 4.363824 2.818295 19 C 5.746446 4.919455 4.477553 3.860361 2.418093 20 C 4.810175 3.856832 3.151130 2.664017 1.473462 21 C 5.480399 4.792417 2.596563 1.471149 1.575846 22 C 6.615745 6.176489 3.879456 2.616818 2.673011 23 C 8.507636 8.405158 6.081001 4.784747 4.870116 24 C 8.801963 8.378537 6.031586 4.829488 4.729146 25 C 10.202451 9.648819 7.308521 6.184285 5.972967 26 C 11.285509 10.869166 8.485105 7.328248 7.194297 27 C 12.578948 12.061827 9.689607 8.579903 8.373460 28 C 12.890047 12.166691 9.868009 8.845867 8.517308 29 C 11.963998 11.098971 8.885351 7.934002 7.524287 30 C 10.598086 9.794289 7.557696 6.563159 6.189219 31 C 14.290103 13.506025 11.229966 10.244082 9.880320 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147543 5.493080 4.171405 2.767515 2.225507 35 H 7.380583 6.918972 6.322497 5.350971 3.796150 36 H 5.950125 4.885928 2.759039 2.183466 2.210291 37 H 9.279433 9.328201 7.024295 5.724353 5.842018 38 H 11.210368 10.981389 8.581486 7.379696 7.365470 39 H 13.431308 13.001469 10.604253 9.474262 9.314101 40 H 12.396162 11.381505 9.273448 8.418418 7.926506 41 H 9.922811 8.983639 6.847481 5.938804 5.480171 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626882 2.650190 22 C 3.092062 4.135609 4.650919 4.581425 3.877634 23 C 4.717873 5.570410 6.309117 6.613154 6.136977 24 C 4.832084 5.572786 6.002652 6.183071 5.778277 25 C 6.092420 6.659705 6.901204 7.105745 6.848084 26 C 7.170091 7.726136 8.081709 8.394979 8.155447 27 C 8.378345 8.831580 9.054289 9.368285 9.219864 28 C 8.653521 9.007891 9.004708 9.229044 9.165631 29 C 7.795552 8.123124 7.972050 8.082821 8.033423 30 C 6.481376 6.907540 6.852152 6.937578 6.791329 31 C 10.020872 10.304053 10.217783 10.446452 10.450537 32 H 5.575788 6.209424 6.889931 6.476508 5.649838 33 H 5.543327 6.148783 6.025353 4.906033 3.891013 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370382 3.695234 2.727876 37 H 5.536807 6.331521 7.160071 7.571315 7.140293 38 H 7.223360 7.854072 8.393063 8.769648 8.466650 39 H 9.243779 9.698671 9.993610 10.365043 10.216820 40 H 8.290495 8.529843 8.197556 8.226332 8.252816 41 H 5.926660 6.327065 6.120540 6.070865 5.926293 42 H 4.311574 5.250156 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307777 7.332212 9.053351 9.470003 10.900773 33 H 5.003437 6.454747 8.788991 8.599177 9.773289 34 H 2.963985 3.065763 4.268611 4.684814 6.032760 35 H 4.862154 5.264420 6.676022 6.282074 6.995313 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162112 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471008 3.733546 4.038671 2.675805 2.146679 42 H 2.751549 4.143829 6.478744 6.199405 7.343641 43 H 3.082649 4.110010 6.087920 6.127011 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243360 13.627511 12.754989 11.378656 33 H 11.051228 12.174175 12.159947 11.019246 9.770189 34 H 6.964210 8.243507 8.690981 7.976415 6.645847 35 H 8.124493 8.980933 8.850520 7.836025 6.842582 36 H 6.262160 7.326721 7.310500 6.225616 4.935251 37 H 2.912493 4.246261 5.282273 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602008 9.716922 9.742164 8.658656 7.391399 43 H 8.490028 9.705109 9.958724 9.056285 7.743275 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088229 5.542229 6.116193 0.000000 35 H 9.977869 7.926792 7.016516 4.185971 0.000000 36 H 8.629798 6.874840 4.862095 3.974841 5.106799 37 H 6.624617 9.746137 9.766716 4.959505 7.468617 38 H 4.587105 11.773280 11.261070 6.856931 8.500038 39 H 2.673357 14.056236 13.152372 9.028193 9.903571 40 H 2.673816 13.231932 11.204446 8.591785 7.996006 41 H 4.601125 10.751184 8.889219 6.242720 6.149324 42 H 11.050382 5.193886 2.567922 4.796740 6.233325 43 H 11.319860 4.805310 3.522061 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611041 2.251687 0.000000 39 H 8.325659 4.699124 2.460952 0.000000 40 H 6.548777 6.332364 4.958549 4.300514 0.000000 41 H 4.133225 4.785238 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829327 10.683390 8.927345 43 H 3.234455 6.967946 8.516886 10.571794 9.498308 41 42 43 41 H 0.000000 42 H 6.577019 0.000000 43 H 7.120520 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489825439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1316 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3013 2937. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000000257 -0.000000790 2 9 -0.000000195 0.000000636 0.000000427 3 9 -0.000000540 0.000001443 0.000000629 4 8 0.000000163 0.000000981 -0.000000818 5 1 0.000000107 0.000001254 -0.000000948 6 7 -0.000000461 0.000002781 -0.000000495 7 7 0.000000056 0.000002148 -0.000000757 8 7 -0.000000353 0.000001790 -0.000000453 9 7 0.000000157 -0.000000580 -0.000000017 10 7 0.000000472 -0.000003634 0.000000913 11 6 -0.000000354 0.000002429 -0.000000583 12 6 -0.000000486 0.000002292 0.000000025 13 6 -0.000000152 0.000001349 -0.000000473 14 6 -0.000000028 0.000000864 -0.000000314 15 6 -0.000000117 0.000000776 0.000000211 16 6 -0.000000295 0.000000753 0.000000041 17 6 -0.000000442 0.000000831 0.000000424 18 6 -0.000000583 0.000000603 0.000001001 19 6 -0.000000810 0.000000996 0.000001008 20 6 -0.000000460 0.000001004 0.000000645 21 6 -0.000000003 0.000000370 -0.000000179 22 6 0.000000094 -0.000000132 -0.000000207 23 6 0.000000508 -0.000000935 -0.000000721 24 6 0.000000328 -0.000001089 -0.000000272 25 6 0.000000348 -0.000001603 -0.000000009 26 6 0.000000514 -0.000002087 -0.000000200 27 6 0.000000590 -0.000002437 0.000000019 28 6 0.000000397 -0.000002652 0.000000501 29 6 0.000000154 -0.000002262 0.000000842 30 6 0.000000189 -0.000001626 0.000000512 31 6 0.000000426 -0.000003247 0.000000532 32 1 -0.000000224 0.000002761 -0.000000950 33 1 -0.000000568 0.000002357 0.000000136 34 1 -0.000000011 0.000000554 -0.000000290 35 1 -0.000000604 0.000000414 0.000001264 36 1 -0.000000131 0.000000321 0.000000195 37 1 0.000000669 -0.000001183 -0.000000913 38 1 0.000000704 -0.000002035 -0.000000642 39 1 0.000000752 -0.000002940 -0.000000246 40 1 0.000000067 -0.000002269 0.000001080 41 1 0.000000038 -0.000001318 0.000000654 42 1 -0.000000288 0.000001282 -0.000000044 43 1 0.000000023 0.000001298 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000057 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 53 DE= -5.91D-11 DEPred=-3.48D-12 R= 1.70D+01 Trust test= 1.70D+01 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00091 0.00210 0.00328 0.00914 0.01098 Eigenvalues --- 0.01373 0.01552 0.01615 0.01678 0.01817 Eigenvalues --- 0.01847 0.01868 0.01959 0.02051 0.02076 Eigenvalues --- 0.02106 0.02145 0.02151 0.02182 0.02196 Eigenvalues --- 0.02209 0.02231 0.02257 0.02363 0.02436 Eigenvalues --- 0.02496 0.02540 0.02577 0.02612 0.02930 Eigenvalues --- 0.03149 0.03446 0.03897 0.05177 0.05634 Eigenvalues --- 0.05944 0.06368 0.06704 0.07406 0.08068 Eigenvalues --- 0.08434 0.09159 0.09778 0.10436 0.12893 Eigenvalues --- 0.13662 0.14937 0.15733 0.15880 0.15964 Eigenvalues --- 0.15998 0.16003 0.16008 0.16028 0.16147 Eigenvalues --- 0.16618 0.16919 0.18050 0.20530 0.20999 Eigenvalues --- 0.21992 0.22503 0.22819 0.22928 0.23724 Eigenvalues --- 0.23894 0.24234 0.24515 0.24740 0.24981 Eigenvalues --- 0.25122 0.25640 0.26203 0.26901 0.28398 Eigenvalues --- 0.29822 0.30345 0.30994 0.31580 0.33041 Eigenvalues --- 0.33239 0.33631 0.34363 0.34767 0.35012 Eigenvalues --- 0.35070 0.35187 0.35303 0.35356 0.35399 Eigenvalues --- 0.35444 0.35520 0.35662 0.35712 0.35945 Eigenvalues --- 0.36094 0.36242 0.37581 0.40181 0.42144 Eigenvalues --- 0.42503 0.43937 0.45050 0.45788 0.46335 Eigenvalues --- 0.46548 0.47779 0.48645 0.49256 0.49437 Eigenvalues --- 0.50925 0.51352 0.51858 0.52281 0.53457 Eigenvalues --- 0.54958 0.55519 0.56970 0.58739 0.61604 Eigenvalues --- 0.64645 0.67526 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.85113756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.08096674D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 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2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14189 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96165 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 0.00001 0.00001 3.12876 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14094 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.464039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606860 5.318268 7.278283 2 9 0 -1.117582 7.949363 3.830030 3 9 0 3.886699 9.618571 3.858130 4 8 0 3.104104 5.630774 4.900761 5 1 0 3.259523 5.388342 3.966191 6 7 0 5.281194 7.428715 0.957474 7 7 0 4.376857 6.028856 2.470982 8 7 0 4.959884 7.077845 3.090260 9 7 0 2.045548 7.545520 8.477226 10 7 0 -0.362122 9.394134 15.463689 11 6 0 4.592456 6.285983 1.193329 12 6 0 5.490358 7.901383 2.173708 13 6 0 4.932943 7.176720 4.541266 14 6 0 3.528698 6.933777 5.059554 15 6 0 2.414508 8.012836 4.918594 16 6 0 1.056042 7.523327 4.579239 17 6 0 0.112349 8.380434 4.146429 18 6 0 0.347011 9.811564 4.260706 19 6 0 1.636148 10.187597 4.203227 20 6 0 2.660902 9.352329 4.356333 21 6 0 3.059362 7.586270 6.291729 22 6 0 2.276093 6.926755 7.357089 23 6 0 0.975950 5.536108 8.857423 24 6 0 1.308903 6.770020 9.345537 25 6 0 0.949594 7.317667 10.667249 26 6 0 0.334585 6.521079 11.642156 27 6 0 -0.006450 7.050548 12.876454 28 6 0 0.270949 8.394688 13.152896 29 6 0 0.890099 9.199486 12.190659 30 6 0 1.225487 8.659650 10.957992 31 6 0 -0.079727 8.948483 14.432998 32 1 0 4.240158 5.626604 0.413500 33 1 0 6.002539 8.815505 2.436752 34 1 0 0.824416 6.471840 4.695395 35 1 0 -0.477014 10.448587 4.576573 36 1 0 3.686063 8.378498 6.689135 37 1 0 0.399334 4.753523 9.328254 38 1 0 0.125843 5.475470 11.443442 39 1 0 -0.481552 6.430913 13.628500 40 1 0 1.103193 10.239253 12.412130 41 1 0 1.704778 9.273111 10.204464 42 1 0 5.314131 8.155705 4.821074 43 1 0 5.575884 6.399895 4.964186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122079 0.000000 3 F 5.948758 5.275402 0.000000 4 O 2.827015 4.934060 4.195480 0.000000 5 H 3.702183 5.073107 4.277834 0.977931 0.000000 6 N 7.609688 7.033277 3.892800 4.849930 4.159646 7 N 5.593565 5.976973 3.879495 2.771677 1.973410 8 N 5.646099 6.184043 2.862977 2.969149 2.552040 9 N 2.567209 5.636037 5.387339 4.192600 5.145540 10 N 9.353633 11.747345 12.360900 11.736825 12.702564 11 C 6.846673 6.505655 4.324974 4.048400 3.204877 12 C 6.914530 6.812530 2.890974 4.276294 3.808543 13 C 4.691262 6.140984 2.742979 2.421536 2.515819 14 C 3.350536 4.912338 2.963056 1.379605 1.912137 15 C 3.671666 3.696573 2.422873 2.479936 2.917035 16 C 3.528530 2.338260 3.594811 2.807078 3.128789 17 C 4.628060 1.341142 3.982689 4.132825 4.346240 18 C 5.557222 2.407967 3.567731 5.048786 5.304184 19 C 5.759097 3.568192 2.346884 4.837983 5.071921 20 C 5.091410 4.064757 1.349692 3.787189 4.027872 21 C 2.868255 4.861961 3.276757 2.400158 3.206100 22 C 1.743937 5.000290 4.699217 2.898054 3.851239 23 C 1.714405 5.956624 7.080388 4.493682 5.400064 24 C 2.543600 6.139992 6.698575 4.927136 5.886537 25 C 3.989321 7.170762 7.764331 6.382782 7.345900 26 C 4.702002 8.073295 9.099617 7.342294 8.292092 27 C 6.078082 9.158618 10.152907 8.677730 9.634433 28 C 6.764620 9.436215 10.048095 9.152252 10.117570 29 C 6.301511 8.688712 8.864891 8.413094 9.369145 30 C 4.985031 7.536732 7.642618 7.028039 7.982733 31 C 8.198352 10.700388 11.314123 10.583360 11.548993 32 H 7.358980 6.765594 5.284525 4.628838 3.693241 33 H 7.415733 7.306677 2.672453 4.961328 4.648524 34 H 2.935006 2.589070 4.469956 2.438554 2.763233 35 H 6.161326 2.685847 4.499675 6.011724 6.319838 36 H 3.746357 5.606571 3.097196 3.329707 4.066620 37 H 2.445288 6.537959 8.108801 5.261943 6.110269 38 H 4.423422 8.101253 9.425830 7.190329 8.107824 39 H 6.776776 9.935806 11.167045 9.469455 10.413587 40 H 7.129247 9.155757 9.016877 9.036725 9.975720 41 H 4.920661 7.095874 6.719827 6.584375 7.511638 42 H 5.275680 6.510889 2.259380 3.356464 3.551133 43 H 4.719970 6.963450 3.799550 2.589453 2.717492 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187168 6.618930 6.142595 0.000000 10 N 15.688855 14.233533 13.667139 7.617409 0.000000 11 C 1.354926 1.320983 2.088156 7.818461 15.422439 12 C 1.321511 2.198775 1.341523 7.192196 14.598062 13 C 3.609480 2.431646 1.454621 4.895390 12.339123 14 C 4.488125 2.870359 2.438682 3.775506 11.377076 15 C 4.924384 3.711845 3.270467 3.608099 10.991664 16 C 5.565793 4.207850 4.201845 4.021681 11.134737 17 C 6.147533 5.150055 5.129408 4.815614 11.372471 18 C 6.398084 5.809617 5.488330 5.079275 11.233163 19 C 5.606488 5.273261 4.685774 5.041354 11.463886 20 C 4.703027 4.188618 3.472972 4.541473 11.511463 21 C 5.780626 4.331217 3.757643 2.409539 9.954887 22 C 7.087854 5.393837 5.042955 1.300279 8.874970 23 C 9.193818 7.252283 7.176968 2.307884 7.766437 24 C 9.304439 7.564468 7.249339 1.377683 6.863678 25 C 10.632724 8.976968 8.576171 2.459519 5.388706 26 C 11.809114 10.034574 9.738496 3.740809 4.831559 27 C 13.044704 11.337155 10.974280 4.879437 3.508943 28 C 13.219833 11.685843 11.179304 5.072689 2.596043 29 C 12.190234 10.801968 10.192242 4.226140 3.509796 30 C 10.861598 9.427701 8.851499 2.840420 4.833351 31 C 14.582144 13.094853 12.552078 6.477370 1.157876 32 H 2.151109 2.100887 3.128762 8.574510 16.182813 33 H 2.152159 3.226364 2.129240 7.331982 14.510162 34 H 5.894959 4.214746 4.477254 4.116575 11.220687 35 H 7.441402 6.894026 6.567411 5.477792 10.938664 36 H 6.024822 4.877585 4.033141 2.565621 9.716590 37 H 10.052819 8.029280 8.069304 3.351047 7.730372 38 H 11.846870 9.943963 9.783211 4.094974 5.635284 39 H 13.955635 12.176042 11.877805 5.845015 3.487530 40 H 12.512553 11.281434 10.571936 4.860834 3.489038 41 H 10.084611 8.801815 8.125688 2.466586 5.652094 42 H 3.931540 3.305284 2.069539 4.942005 12.125132 43 H 4.147175 2.791309 2.085827 5.110496 12.428392 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481096 2.537947 0.000000 14 C 4.061886 3.621115 1.516426 0.000000 15 C 4.647911 4.124036 2.680296 1.557453 0.000000 16 C 5.049914 5.058919 3.892550 2.586949 1.483311 17 C 5.760111 5.748399 4.984270 3.820740 2.455870 18 C 6.313662 5.870125 5.296404 4.363824 2.818294 19 C 5.746463 4.919416 4.477556 3.860362 2.418094 20 C 4.810195 3.856801 3.151134 2.664017 1.473461 21 C 5.480402 4.792403 2.596566 1.471149 1.575848 22 C 6.615744 6.176474 3.879458 2.616818 2.673011 23 C 8.507631 8.405145 6.081005 4.784748 4.870114 24 C 8.801961 8.378525 6.031592 4.829489 4.729142 25 C 10.202450 9.648808 7.308529 6.184286 5.972961 26 C 11.285509 10.869164 8.485128 7.328255 7.194282 27 C 12.578948 12.061824 9.689628 8.579909 8.373445 28 C 12.890046 12.166681 9.868019 8.845867 8.517299 29 C 11.963997 11.098953 8.885347 7.933997 7.524287 30 C 10.598085 9.794270 7.557690 6.563154 6.189222 31 C 14.290103 13.506015 11.229976 10.244082 9.880310 32 H 1.080290 3.136233 4.463324 4.878595 5.415069 33 H 3.151653 1.080343 2.873783 4.066925 4.435965 34 H 5.147537 5.493042 4.171404 2.767515 2.225506 35 H 7.380592 6.918925 6.322499 5.350971 3.796150 36 H 5.950131 4.885918 2.759044 2.183465 2.210289 37 H 9.279424 9.328187 7.024297 5.724354 5.842016 38 H 11.210369 10.981395 8.581521 7.379709 7.365450 39 H 13.431308 13.001470 10.604282 9.474271 9.314081 40 H 12.396161 11.381482 9.273435 8.418410 7.926510 41 H 9.922811 8.983612 6.847461 5.938794 5.480185 42 H 4.144540 2.665385 1.087202 2.176638 2.904779 43 H 3.898651 3.169945 1.093477 2.117804 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364535 1.344091 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636262 3.730669 4.053867 3.626883 2.650187 22 C 3.092066 4.135614 4.650921 4.581426 3.877631 23 C 4.717872 5.570410 6.309113 6.613151 6.136972 24 C 4.832081 5.572782 6.002644 6.183064 5.778268 25 C 6.092413 6.659696 6.901190 7.105733 6.848072 26 C 7.170062 7.726093 8.081661 8.394944 8.155424 27 C 8.378317 8.831537 9.054241 9.368248 9.219839 28 C 8.653509 9.007874 9.004686 9.229023 9.165613 29 C 7.795561 8.123139 7.972061 8.082823 8.033416 30 C 6.481391 6.907563 6.852173 6.937587 6.791327 31 C 10.020858 10.304032 10.217756 10.446427 10.450517 32 H 5.575799 6.209440 6.889955 6.476539 5.649868 33 H 5.543267 6.148708 6.025275 4.905959 3.890952 34 H 1.082944 2.109771 3.401563 3.835100 3.432909 35 H 3.302637 2.193087 1.088387 2.161702 3.331186 36 H 3.478504 4.385977 4.370380 3.695231 2.727869 37 H 5.536806 6.331521 7.160068 7.571313 7.140288 38 H 7.223314 7.854005 8.392993 8.769600 8.466621 39 H 9.243737 9.698609 9.993542 10.364994 10.216788 40 H 8.290516 8.529877 8.197588 8.226348 8.252815 41 H 5.926699 6.327123 6.120599 6.070901 5.926305 42 H 4.311579 5.250161 5.265754 4.247103 2.947459 43 H 4.673249 5.868686 6.282952 5.517904 4.193265 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721845 3.022623 2.507134 1.401154 27 C 7.283187 5.974004 4.405820 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488879 5.518124 4.953602 3.764628 2.421892 30 C 5.127304 4.131972 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621615 5.705808 4.230830 32 H 6.307784 7.332215 9.053347 9.470003 10.900774 33 H 5.003414 6.454726 8.788974 8.599160 9.773272 34 H 2.963987 3.065767 4.268611 4.684812 6.032755 35 H 4.862157 5.264424 6.676020 6.282067 6.995298 36 H 1.085500 2.131135 4.486131 3.910827 4.943583 37 H 4.931601 3.482909 1.080095 2.212210 2.944576 38 H 6.292945 4.840256 2.722838 2.734354 2.162113 39 H 8.228070 6.868847 5.068349 4.654513 3.406394 40 H 6.951563 6.156442 5.896754 4.634855 3.406445 41 H 4.470999 3.733541 4.038676 2.675806 2.146680 42 H 2.751557 4.143835 6.478752 6.199415 7.343654 43 H 3.082651 4.110011 6.087924 6.127019 7.400661 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723261 32 H 11.922092 13.243358 13.627513 12.754994 11.378660 33 H 11.051224 12.174170 12.159932 11.019219 9.770161 34 H 6.964182 8.243480 8.690971 7.976425 6.645862 35 H 8.124436 8.980875 8.850495 7.836042 6.842610 36 H 6.262174 7.326733 7.310504 6.225609 4.935242 37 H 2.912488 4.246259 5.282277 5.310443 4.312354 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393828 3.873967 3.394222 2.148044 1.083448 42 H 8.602037 9.716950 9.742179 8.658657 7.391396 43 H 8.490063 9.705142 9.958739 9.056280 7.743264 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450708 4.167568 0.000000 34 H 10.088217 5.542233 6.116142 0.000000 35 H 9.977838 7.926816 7.016437 4.185971 0.000000 36 H 8.629801 6.874848 4.862078 3.974842 5.106799 37 H 6.624621 9.746129 9.766699 4.959505 7.468615 38 H 4.587105 11.773276 11.261077 6.856886 8.499954 39 H 2.673357 14.056232 13.152374 9.028155 9.903489 40 H 2.673816 13.231939 11.204411 8.591805 7.996051 41 H 4.601123 10.751192 8.889179 6.242755 6.149399 42 H 11.050397 5.193889 2.567924 4.796743 6.233334 43 H 11.319877 4.805298 3.522092 4.759609 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559495 0.000000 38 H 6.611064 2.251671 0.000000 39 H 8.325676 4.699118 2.460951 0.000000 40 H 6.548763 6.332373 4.958548 4.300514 0.000000 41 H 4.133202 4.785249 4.295368 4.958039 2.483772 42 H 2.487950 7.486304 8.829369 10.683427 8.927335 43 H 3.234461 6.967948 8.516939 10.571841 9.498289 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120487 1.780973 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267967 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5494010546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000051 -0.000031 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1944 33. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1875 5. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000136 -0.000000390 -0.000000922 2 9 -0.000000314 0.000000656 0.000000382 3 9 -0.000000620 0.000001418 0.000000524 4 8 0.000000695 0.000000871 -0.000001288 5 1 -0.000000149 0.000001442 -0.000000584 6 7 -0.000000371 0.000003067 -0.000000261 7 7 0.000000011 0.000001670 -0.000000949 8 7 -0.000000768 0.000002307 -0.000000383 9 7 -0.000000021 -0.000000533 -0.000000159 10 7 0.000000548 -0.000003589 0.000001028 11 6 -0.000000512 0.000002597 -0.000000364 12 6 0.000000055 0.000001864 -0.000000485 13 6 -0.000000178 0.000001456 -0.000000374 14 6 -0.000000584 0.000000204 -0.000000159 15 6 0.000000263 0.000001265 0.000000311 16 6 -0.000000318 0.000000832 0.000000119 17 6 -0.000000460 -0.000000134 0.000000599 18 6 -0.000000285 0.000001412 0.000000851 19 6 -0.000000463 0.000000862 0.000001009 20 6 -0.000000807 0.000000863 0.000000710 21 6 0.000000137 0.000000563 -0.000000520 22 6 0.000000056 -0.000000185 0.000000020 23 6 0.000000775 -0.000000861 -0.000000981 24 6 0.000000312 -0.000000976 -0.000000060 25 6 0.000000336 -0.000001507 -0.000000005 26 6 0.000000675 -0.000002067 -0.000000524 27 6 0.000000521 -0.000002422 0.000000213 28 6 0.000000430 -0.000002697 0.000000412 29 6 0.000000160 -0.000002074 0.000000729 30 6 0.000000107 -0.000001936 0.000000430 31 6 0.000000218 -0.000003260 0.000000691 32 1 -0.000000224 0.000002754 -0.000000867 33 1 -0.000000602 0.000002303 0.000000268 34 1 -0.000000007 0.000000676 -0.000000355 35 1 -0.000000786 0.000000386 0.000001331 36 1 -0.000000115 0.000000258 0.000000333 37 1 0.000000709 -0.000001160 -0.000000852 38 1 0.000000785 -0.000002018 -0.000000595 39 1 0.000000800 -0.000002921 -0.000000188 40 1 0.000000028 -0.000002315 0.000001122 41 1 0.000000036 -0.000001335 0.000000605 42 1 -0.000000435 0.000001410 -0.000000013 43 1 0.000000229 0.000001244 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000110 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 54 DE= 4.68D-11 DEPred=-2.46D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00245 0.00278 0.00913 0.01082 Eigenvalues --- 0.01293 0.01556 0.01613 0.01678 0.01815 Eigenvalues --- 0.01853 0.01875 0.01951 0.02042 0.02066 Eigenvalues --- 0.02105 0.02145 0.02152 0.02182 0.02195 Eigenvalues --- 0.02208 0.02230 0.02253 0.02343 0.02426 Eigenvalues --- 0.02486 0.02541 0.02580 0.02620 0.02927 Eigenvalues --- 0.03289 0.03450 0.03896 0.05187 0.05629 Eigenvalues --- 0.05949 0.06375 0.06609 0.07343 0.08104 Eigenvalues --- 0.08429 0.09122 0.09620 0.10346 0.12646 Eigenvalues --- 0.13516 0.15038 0.15707 0.15884 0.15973 Eigenvalues --- 0.16000 0.16003 0.16008 0.16017 0.16153 Eigenvalues --- 0.16655 0.16828 0.18127 0.20552 0.20949 Eigenvalues --- 0.21993 0.22483 0.22793 0.22932 0.23709 Eigenvalues --- 0.23906 0.24207 0.24586 0.24757 0.24976 Eigenvalues --- 0.25107 0.25688 0.26243 0.27028 0.28395 Eigenvalues --- 0.29648 0.30522 0.31020 0.31568 0.33032 Eigenvalues --- 0.33179 0.33527 0.34328 0.34759 0.35011 Eigenvalues --- 0.35121 0.35191 0.35306 0.35371 0.35398 Eigenvalues --- 0.35446 0.35525 0.35686 0.35776 0.35945 Eigenvalues --- 0.36100 0.36356 0.37539 0.40125 0.42124 Eigenvalues --- 0.42503 0.43893 0.45083 0.45789 0.46299 Eigenvalues --- 0.46511 0.47738 0.48568 0.49070 0.49368 Eigenvalues --- 0.50871 0.51237 0.51803 0.52316 0.53436 Eigenvalues --- 0.55016 0.55566 0.57018 0.58767 0.61668 Eigenvalues --- 0.64668 0.67504 1.29813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.45149705D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37036 0.62964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 -0.00000 -0.00000 2.74883 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-0.00105 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.471564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606807 5.318287 7.278267 2 9 0 -1.117583 7.949366 3.829986 3 9 0 3.886697 9.618565 3.858116 4 8 0 3.104090 5.630776 4.900761 5 1 0 3.259507 5.388346 3.966191 6 7 0 5.281251 7.428698 0.957496 7 7 0 4.376853 6.028865 2.470991 8 7 0 4.959891 7.077843 3.090277 9 7 0 2.045524 7.545528 8.477221 10 7 0 -0.362050 9.394106 15.463727 11 6 0 4.592481 6.285983 1.193341 12 6 0 5.490403 7.901365 2.173733 13 6 0 4.932933 7.176721 4.541283 14 6 0 3.528683 6.933778 5.059556 15 6 0 2.414496 8.012840 4.918583 16 6 0 1.056032 7.523331 4.579218 17 6 0 0.112345 8.380437 4.146395 18 6 0 0.347007 9.811568 4.260666 19 6 0 1.636146 10.187598 4.203197 20 6 0 2.660897 9.352329 4.356315 21 6 0 3.059338 7.586277 6.291724 22 6 0 2.276059 6.926767 7.357080 23 6 0 0.975906 5.536125 8.857411 24 6 0 1.308875 6.770031 9.345532 25 6 0 0.949583 7.317671 10.667250 26 6 0 0.334624 6.521067 11.642175 27 6 0 -0.006394 7.050529 12.876482 28 6 0 0.270975 8.394677 13.152913 29 6 0 0.890076 9.199491 12.190659 30 6 0 1.225446 8.659662 10.957983 31 6 0 -0.079677 8.948463 14.433026 32 1 0 4.240184 5.626609 0.413508 33 1 0 6.002599 8.815477 2.436784 34 1 0 0.824404 6.471845 4.695376 35 1 0 -0.477019 10.448593 4.576522 36 1 0 3.686039 8.378503 6.689135 37 1 0 0.399281 4.753546 9.328239 38 1 0 0.125912 5.475450 11.443470 39 1 0 -0.481455 6.430881 13.628542 40 1 0 1.103148 10.239264 12.412123 41 1 0 1.704701 9.273134 10.204441 42 1 0 5.314115 8.155709 4.821092 43 1 0 5.575871 6.399899 4.964212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948758 5.275399 0.000000 4 O 2.827020 4.934060 4.195479 0.000000 5 H 3.702185 5.073095 4.277826 0.977931 0.000000 6 N 7.609699 7.033304 3.892800 4.849938 4.159655 7 N 5.593566 5.976957 3.879473 2.771675 1.973411 8 N 5.646103 6.184045 2.862968 2.969150 2.552045 9 N 2.567209 5.636057 5.387349 4.192601 5.145540 10 N 9.353633 11.747427 12.360924 11.736823 12.702563 11 C 6.846679 6.505657 4.324957 4.048403 3.204882 12 C 6.914541 6.812559 2.890985 4.276300 3.808552 13 C 4.691266 6.140983 2.742978 2.421537 2.515824 14 C 3.350537 4.912337 2.963058 1.379605 1.912135 15 C 3.671661 3.696574 2.422873 2.479937 2.917029 16 C 3.528518 2.338260 3.594809 2.807079 3.128779 17 C 4.628046 1.341141 3.982687 4.132825 4.346229 18 C 5.557211 2.407968 3.567730 5.048787 5.304174 19 C 5.759089 3.568192 2.346883 4.837983 5.071912 20 C 5.091405 4.064756 1.349692 3.787189 4.027864 21 C 2.868256 4.861960 3.276762 2.400159 3.206099 22 C 1.743937 5.000291 4.699222 2.898057 3.851239 23 C 1.714405 5.956630 7.080393 4.493685 5.400065 24 C 2.543601 6.140015 6.698585 4.927137 5.886537 25 C 3.989321 7.170802 7.764345 6.382782 7.345899 26 C 4.702002 8.073366 9.099631 7.342290 8.292088 27 C 6.078083 9.158698 10.152925 8.677726 9.634430 28 C 6.764620 9.436280 10.048114 9.152251 10.117569 29 C 6.301511 8.688749 8.864910 8.413097 9.369146 30 C 4.985030 7.536753 7.642634 7.028043 7.982735 31 C 8.198352 10.700463 11.314145 10.583359 11.548992 32 H 7.358984 6.765588 5.284504 4.628840 3.693244 33 H 7.415745 7.306720 2.672485 4.961336 4.648533 34 H 2.934993 2.589070 4.469954 2.438555 2.763224 35 H 6.161315 2.685847 4.499675 6.011725 6.319828 36 H 3.746358 5.606575 3.097206 3.329707 4.066619 37 H 2.445289 6.537962 8.108806 5.261947 6.110272 38 H 4.423423 8.101339 9.425843 7.190321 8.107818 39 H 6.776777 9.935903 11.167064 9.469449 10.413583 40 H 7.129246 9.155783 9.016897 9.036729 9.975723 41 H 4.920660 7.095868 6.719842 6.584382 7.511642 42 H 5.275681 6.510884 2.259379 3.356463 3.551136 43 H 4.719979 6.963451 3.799548 2.589455 2.717505 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618924 6.142591 0.000000 10 N 15.688862 14.233525 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192202 14.598062 13 C 3.609480 2.431647 1.454621 4.895382 12.339102 14 C 4.488133 2.870353 2.438682 3.775505 11.377073 15 C 4.924399 3.711833 3.270467 3.608106 10.991686 16 C 5.565815 4.207838 4.201847 4.021693 11.134778 17 C 6.147558 5.150039 5.129409 4.815632 11.372536 18 C 6.398106 5.809598 5.488329 5.079295 11.233237 19 C 5.606505 5.273241 4.685770 5.041370 11.463941 20 C 4.703040 4.188599 3.472968 4.541484 11.511496 21 C 5.780633 4.331210 3.757642 2.409538 9.954887 22 C 7.087863 5.393833 5.042955 1.300279 8.874970 23 C 9.193829 7.252282 7.176968 2.307884 7.766438 24 C 9.304448 7.564464 7.249336 1.377683 6.863678 25 C 10.632733 8.976963 8.576165 2.459519 5.388706 26 C 11.809119 10.034565 9.738483 3.740806 4.831559 27 C 13.044709 11.337146 10.974267 4.879435 3.508943 28 C 13.219840 11.685836 11.179295 5.072689 2.596043 29 C 12.190245 10.801964 10.192239 4.226142 3.509796 30 C 10.861610 9.427698 8.851498 2.840423 4.833351 31 C 14.582151 13.094846 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182820 33 H 2.152160 3.226364 2.129240 7.331991 14.510162 34 H 5.894981 4.214737 4.477257 4.116587 11.220725 35 H 7.441424 6.894007 6.567410 5.477816 10.938756 36 H 6.024825 4.877577 4.033137 2.565616 9.716580 37 H 10.052831 8.029282 8.069306 3.351046 7.730371 38 H 11.846871 9.943950 9.783193 4.094969 5.635285 39 H 13.955638 12.176031 11.877788 5.845013 3.487529 40 H 12.512565 11.281431 10.571937 4.860837 3.489038 41 H 10.084625 8.801814 8.125694 2.466592 5.652095 42 H 3.931539 3.305283 2.069538 4.941992 12.125104 43 H 4.147168 2.791319 2.085827 5.110484 12.428354 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061886 3.621124 1.516426 0.000000 15 C 4.647911 4.124054 2.680294 1.557453 0.000000 16 C 5.049917 5.058943 3.892549 2.586948 1.483311 17 C 5.760112 5.748427 4.984269 3.820740 2.455871 18 C 6.313658 5.870151 5.296403 4.363824 2.818295 19 C 5.746455 4.919439 4.477554 3.860362 2.418094 20 C 4.810187 3.856820 3.151131 2.664017 1.473462 21 C 5.480401 4.792412 2.596564 1.471149 1.575847 22 C 6.615746 6.176483 3.879456 2.616818 2.673012 23 C 8.507636 8.405153 6.081002 4.784748 4.870116 24 C 8.801964 8.378531 6.031584 4.829487 4.729149 25 C 10.202452 9.648812 7.308517 6.184284 5.972973 26 C 11.285510 10.869162 8.485105 7.328248 7.194300 27 C 12.578949 12.061821 9.689604 8.579903 8.373465 28 C 12.890049 12.166683 9.868001 8.845865 8.517317 29 C 11.964001 11.098961 8.885339 7.933999 7.524300 30 C 10.598089 9.794280 7.557686 6.563156 6.189231 31 C 14.290105 13.506016 11.229956 10.244079 9.880330 32 H 1.080290 3.136232 4.463325 4.878594 5.415065 33 H 3.151653 1.080343 2.873781 4.066937 4.435992 34 H 5.147543 5.493064 4.171404 2.767514 2.225507 35 H 7.380588 6.918952 6.322498 5.350972 3.796151 36 H 5.950128 4.885923 2.759039 2.183465 2.210291 37 H 9.279432 9.328196 7.024296 5.724354 5.842017 38 H 11.210368 10.981387 8.581490 7.379698 7.365469 39 H 13.431309 13.001464 10.604253 9.474262 9.314104 40 H 12.396166 11.381494 9.273432 8.418414 7.926521 41 H 9.922816 8.983628 6.847467 5.938800 5.480187 42 H 4.144539 2.665385 1.087203 2.176637 2.904773 43 H 3.898654 3.169934 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636261 3.730669 4.053869 3.626884 2.650189 22 C 3.092066 4.135616 4.650925 4.581429 3.877634 23 C 4.717875 5.570415 6.309120 6.613155 6.136976 24 C 4.832094 5.572801 6.002666 6.183080 5.778279 25 C 6.092435 6.659729 6.901228 7.105760 6.848089 26 C 7.170099 7.726149 8.081722 8.394987 8.155449 27 C 8.378358 8.831601 9.054309 9.368298 9.219868 28 C 8.653543 9.007926 9.004745 9.229067 9.165640 29 C 7.795581 8.123170 7.972098 8.082853 8.033437 30 C 6.481403 6.907582 6.852197 6.937607 6.791342 31 C 10.020896 10.304092 10.217824 10.446478 10.450548 32 H 5.575797 6.209433 6.889944 6.476525 5.649855 33 H 5.543301 6.148750 6.025318 4.906001 3.890987 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478506 4.385980 4.370386 3.695237 2.727875 37 H 5.536807 6.331523 7.160072 7.571315 7.140290 38 H 7.223358 7.854072 8.393062 8.769647 8.466647 39 H 9.243786 9.698685 9.993623 10.365051 10.216821 40 H 8.290531 8.529899 8.197617 8.226373 8.252834 41 H 5.926695 6.327119 6.120597 6.070904 5.926311 42 H 4.311575 5.250156 5.265749 4.247096 2.947454 43 H 4.673250 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831181 7.726950 6.621615 5.705808 4.230830 32 H 6.307782 7.332216 9.053352 9.470006 10.900778 33 H 5.003427 6.454738 8.788984 8.599167 9.773278 34 H 2.963986 3.065767 4.268614 4.684824 6.032775 35 H 4.862159 5.264428 6.676028 6.282093 6.995344 36 H 1.085500 2.131134 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292938 4.840252 2.722843 2.734354 2.162113 39 H 8.228065 6.868844 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146680 42 H 2.751551 4.143830 6.478746 6.199404 7.343638 43 H 3.082648 4.110009 6.087921 6.127007 7.400641 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922097 13.243363 13.627518 12.754998 11.378664 33 H 11.051220 12.174166 12.159934 11.019230 9.770173 34 H 6.964218 8.243519 8.691002 7.976442 6.645873 35 H 8.124510 8.980961 8.850568 7.836088 6.842639 36 H 6.262160 7.326720 7.310496 6.225608 4.935243 37 H 2.912492 4.246261 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716921 9.742157 8.658644 7.391388 43 H 8.490026 9.705103 9.958709 9.056264 7.743256 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450709 4.167569 0.000000 34 H 10.088252 5.542234 6.116171 0.000000 35 H 9.977922 7.926804 7.016481 4.185971 0.000000 36 H 8.629792 6.874844 4.862087 3.974842 5.106805 37 H 6.624619 9.746138 9.766709 4.959507 7.468620 38 H 4.587105 11.773281 11.261067 6.856929 8.500038 39 H 2.673357 14.056239 13.152365 9.028201 9.903590 40 H 2.673816 13.231943 11.204426 8.591817 7.996085 41 H 4.601124 10.751195 8.889200 6.242752 6.149396 42 H 11.050372 5.193887 2.567922 4.796739 6.233328 43 H 11.319843 4.805304 3.522073 4.759610 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611045 2.251683 0.000000 39 H 8.325659 4.699123 2.460952 0.000000 40 H 6.548766 6.332367 4.958548 4.300514 0.000000 41 H 4.133212 4.785241 4.295367 4.958039 2.483773 42 H 2.487942 7.486300 8.829334 10.683391 8.927328 43 H 3.234455 6.967948 8.516892 10.571792 9.498281 41 42 43 41 H 0.000000 42 H 6.577003 0.000000 43 H 7.120494 1.780973 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267954 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484805514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000056 0.000032 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2666 607. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 -0.000000243 -0.000000842 2 9 -0.000000341 0.000000625 0.000000416 3 9 -0.000000630 0.000001412 0.000000617 4 8 0.000000267 0.000000866 -0.000000873 5 1 0.000000039 0.000001334 -0.000000865 6 7 -0.000000518 0.000002755 -0.000000391 7 7 -0.000000005 0.000001930 -0.000000758 8 7 -0.000000441 0.000001890 -0.000000377 9 7 0.000000099 -0.000000564 -0.000000112 10 7 0.000000434 -0.000003606 0.000000912 11 6 -0.000000311 0.000002727 -0.000000663 12 6 -0.000000335 0.000002180 -0.000000270 13 6 -0.000000088 0.000001332 -0.000000369 14 6 -0.000000113 0.000000708 -0.000000331 15 6 -0.000000128 0.000000961 0.000000226 16 6 -0.000000161 0.000000720 0.000000079 17 6 -0.000000388 0.000000586 0.000000462 18 6 -0.000000543 0.000000897 0.000000983 19 6 -0.000000582 0.000000844 0.000001043 20 6 -0.000000535 0.000001009 0.000000574 21 6 -0.000000097 0.000000441 -0.000000222 22 6 0.000000213 -0.000000160 -0.000000173 23 6 0.000000573 -0.000000981 -0.000000703 24 6 0.000000318 -0.000001032 -0.000000199 25 6 0.000000374 -0.000001589 0.000000006 26 6 0.000000550 -0.000002104 -0.000000277 27 6 0.000000571 -0.000002620 0.000000009 28 6 0.000000414 -0.000002649 0.000000463 29 6 0.000000198 -0.000002139 0.000000701 30 6 0.000000208 -0.000001691 0.000000481 31 6 0.000000367 -0.000003193 0.000000716 32 1 -0.000000224 0.000002778 -0.000000864 33 1 -0.000000573 0.000002326 0.000000180 34 1 -0.000000023 0.000000621 -0.000000317 35 1 -0.000000676 0.000000428 0.000001312 36 1 -0.000000173 0.000000307 0.000000200 37 1 0.000000676 -0.000001195 -0.000000908 38 1 0.000000704 -0.000002002 -0.000000622 39 1 0.000000740 -0.000002942 -0.000000217 40 1 0.000000047 -0.000002253 0.000001095 41 1 0.000000014 -0.000001328 0.000000674 42 1 -0.000000324 0.000001311 -0.000000050 43 1 0.000000067 0.000001300 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003606 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000037 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 55 DE= -2.59D-11 DEPred=-4.47D-11 R= 5.80D-01 Trust test= 5.80D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00207 0.00302 0.00941 0.01102 Eigenvalues --- 0.01187 0.01565 0.01615 0.01678 0.01814 Eigenvalues --- 0.01862 0.01871 0.01952 0.02044 0.02070 Eigenvalues --- 0.02105 0.02145 0.02152 0.02182 0.02196 Eigenvalues --- 0.02209 0.02231 0.02256 0.02353 0.02417 Eigenvalues --- 0.02495 0.02540 0.02580 0.02615 0.02968 Eigenvalues --- 0.03185 0.03441 0.03878 0.05167 0.05624 Eigenvalues --- 0.05941 0.06392 0.06645 0.07386 0.08141 Eigenvalues --- 0.08429 0.09155 0.09888 0.10227 0.12368 Eigenvalues --- 0.13603 0.15124 0.15728 0.15868 0.15974 Eigenvalues --- 0.16000 0.16004 0.16008 0.16025 0.16158 Eigenvalues --- 0.16673 0.16939 0.18137 0.20591 0.20977 Eigenvalues --- 0.21996 0.22499 0.22814 0.22920 0.23714 Eigenvalues --- 0.23897 0.24207 0.24543 0.24756 0.24980 Eigenvalues --- 0.25121 0.25723 0.26231 0.26957 0.28433 Eigenvalues --- 0.29665 0.30550 0.31081 0.31576 0.33050 Eigenvalues --- 0.33286 0.33802 0.34318 0.34776 0.35013 Eigenvalues --- 0.35089 0.35193 0.35307 0.35366 0.35402 Eigenvalues --- 0.35444 0.35528 0.35690 0.35770 0.35982 Eigenvalues --- 0.36109 0.36394 0.37655 0.40111 0.42100 Eigenvalues --- 0.42505 0.43931 0.45144 0.45805 0.46361 Eigenvalues --- 0.46512 0.47714 0.48683 0.49175 0.49577 Eigenvalues --- 0.50776 0.51307 0.51863 0.52323 0.53561 Eigenvalues --- 0.55023 0.55641 0.57029 0.58761 0.61823 Eigenvalues --- 0.64702 0.67617 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.35060127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72390 0.27610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74883 R13 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-0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.607646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606844 5.318271 7.278279 2 9 0 -1.117585 7.949370 3.830027 3 9 0 3.886698 9.618561 3.858114 4 8 0 3.104098 5.630771 4.900760 5 1 0 3.259504 5.388346 3.966187 6 7 0 5.281231 7.428708 0.957483 7 7 0 4.376832 6.028875 2.470979 8 7 0 4.959885 7.077845 3.090265 9 7 0 2.045538 7.545522 8.477222 10 7 0 -0.362101 9.394128 15.463699 11 6 0 4.592452 6.285998 1.193328 12 6 0 5.490397 7.901366 2.173721 13 6 0 4.932939 7.176717 4.541271 14 6 0 3.528693 6.933773 5.059554 15 6 0 2.414506 8.012835 4.918590 16 6 0 1.056038 7.523329 4.579236 17 6 0 0.112347 8.380438 4.146426 18 6 0 0.347013 9.811568 4.260700 19 6 0 1.636151 10.187596 4.203220 20 6 0 2.660903 9.352326 4.356325 21 6 0 3.059355 7.586269 6.291727 22 6 0 2.276081 6.926757 7.357085 23 6 0 0.975938 5.536111 8.857420 24 6 0 1.308893 6.770023 9.345535 25 6 0 0.949589 7.317669 10.667248 26 6 0 0.334613 6.521071 11.642167 27 6 0 -0.006418 7.050539 12.876468 28 6 0 0.270954 8.394686 13.152899 29 6 0 0.890071 9.199494 12.190649 30 6 0 1.225455 8.659659 10.957980 31 6 0 -0.079714 8.948479 14.433004 32 1 0 4.240142 5.626631 0.413495 33 1 0 6.002604 8.815471 2.436773 34 1 0 0.824410 6.471843 4.695392 35 1 0 -0.477010 10.448593 4.576569 36 1 0 3.686058 8.378495 6.689136 37 1 0 0.399320 4.753529 9.328251 38 1 0 0.125897 5.475455 11.443463 39 1 0 -0.481493 6.430896 13.628524 40 1 0 1.103145 10.239267 12.412113 41 1 0 1.704722 9.273127 10.204442 42 1 0 5.314124 8.155703 4.821081 43 1 0 5.575880 6.399893 4.964193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948761 5.275399 0.000000 4 O 2.827017 4.934063 4.195479 0.000000 5 H 3.702182 5.073094 4.277824 0.977931 0.000000 6 N 7.609699 7.033309 3.892793 4.849940 4.159658 7 N 5.593561 5.976950 3.879462 2.771674 1.973410 8 N 5.646100 6.184047 2.862964 2.969151 2.552047 9 N 2.567209 5.636033 5.387349 4.192601 5.145538 10 N 9.353633 11.747358 12.360917 11.736825 12.702562 11 C 6.846676 6.505652 4.324945 4.048403 3.204883 12 C 6.914541 6.812568 2.890984 4.276303 3.808555 13 C 4.691262 6.140985 2.742978 2.421537 2.515826 14 C 3.350535 4.912338 2.963059 1.379605 1.912135 15 C 3.671665 3.696574 2.422873 2.479937 2.917026 16 C 3.528526 2.338260 3.594809 2.807081 3.128777 17 C 4.628054 1.341142 3.982687 4.132827 4.346228 18 C 5.557218 2.407968 3.567730 5.048788 5.304172 19 C 5.759095 3.568192 2.346883 4.837984 5.071909 20 C 5.091410 4.064757 1.349692 3.787189 4.027861 21 C 2.868256 4.861958 3.276764 2.400159 3.206098 22 C 1.743937 5.000284 4.699223 2.898056 3.851237 23 C 1.714405 5.956621 7.080395 4.493683 5.400062 24 C 2.543601 6.139990 6.698585 4.927137 5.886535 25 C 3.989321 7.170763 7.764343 6.382783 7.345898 26 C 4.702002 8.073318 9.099629 7.342292 8.292088 27 C 6.078083 9.158640 10.152921 8.677729 9.634430 28 C 6.764620 9.436222 10.048110 9.152253 10.117568 29 C 6.301511 8.688700 8.864905 8.413097 9.369144 30 C 4.985031 7.536714 7.642631 7.028042 7.982732 31 C 8.198352 10.700398 11.314139 10.583361 11.548991 32 H 7.358981 6.765577 5.284489 4.628840 3.693244 33 H 7.415747 7.306735 2.672494 4.961339 4.648537 34 H 2.935002 2.589070 4.469953 2.438557 2.763221 35 H 6.161322 2.685848 4.499675 6.011726 6.319826 36 H 3.746357 5.606571 3.097210 3.329707 4.066619 37 H 2.445288 6.537956 8.108807 5.261944 6.110268 38 H 4.423423 8.101291 9.425841 7.190325 8.107820 39 H 6.776777 9.935841 11.167060 9.469453 10.413584 40 H 7.129247 9.155734 9.016892 9.036729 9.975720 41 H 4.920661 7.095838 6.719839 6.584380 7.511638 42 H 5.275677 6.510886 2.259382 3.356463 3.551137 43 H 4.719973 6.963453 3.799549 2.589455 2.717507 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187175 6.618921 6.142593 0.000000 10 N 15.688861 14.233523 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192205 14.598068 13 C 3.609480 2.431647 1.454621 4.895387 12.339116 14 C 4.488133 2.870349 2.438682 3.775505 11.377075 15 C 4.924397 3.711822 3.270464 3.608099 10.991671 16 C 5.565815 4.207828 4.201846 4.021679 11.134745 17 C 6.147561 5.150029 5.129409 4.815611 11.372482 18 C 6.398107 5.809588 5.488328 5.079273 11.233178 19 C 5.606503 5.273230 4.685769 5.041354 11.463899 20 C 4.703036 4.188588 3.472965 4.541477 11.511475 21 C 5.780633 4.331205 3.757641 2.409538 9.954887 22 C 7.087862 5.393829 5.042954 1.300279 8.874970 23 C 9.193828 7.252278 7.176967 2.307884 7.766438 24 C 9.304447 7.564461 7.249337 1.377683 6.863678 25 C 10.632732 8.976960 8.576168 2.459519 5.388706 26 C 11.809120 10.034565 9.738489 3.740808 4.831560 27 C 13.044709 11.337146 10.974274 4.879436 3.508943 28 C 13.219839 11.685834 11.179300 5.072689 2.596043 29 C 12.190242 10.801960 10.192241 4.226141 3.509796 30 C 10.861607 9.427693 8.851499 2.840422 4.833351 31 C 14.582150 13.094844 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182809 33 H 2.152159 3.226364 2.129240 7.331997 14.510173 34 H 5.894981 4.214729 4.477256 4.116574 11.220695 35 H 7.441426 6.893997 6.567409 5.477789 10.938679 36 H 6.024825 4.877574 4.033137 2.565619 9.716587 37 H 10.052830 8.029277 8.069304 3.351046 7.730371 38 H 11.846875 9.943953 9.783200 4.094971 5.635285 39 H 13.955640 12.176032 11.877796 5.845014 3.487530 40 H 12.512561 11.281426 10.571938 4.860836 3.489038 41 H 10.084620 8.801807 8.125692 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941998 12.125120 43 H 4.147168 2.791324 2.085828 5.110494 12.428382 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061884 3.621126 1.516426 0.000000 15 C 4.647902 4.124056 2.680293 1.557453 0.000000 16 C 5.049909 5.058948 3.892550 2.586948 1.483311 17 C 5.760104 5.748434 4.984271 3.820741 2.455871 18 C 6.313650 5.870158 5.296403 4.363824 2.818295 19 C 5.746446 4.919444 4.477553 3.860361 2.418093 20 C 4.810176 3.856822 3.151131 2.664017 1.473461 21 C 5.480398 4.792413 2.596564 1.471149 1.575847 22 C 6.615743 6.176484 3.879457 2.616818 2.673011 23 C 8.507632 8.405154 6.081002 4.784747 4.870115 24 C 8.801960 8.378534 6.031588 4.829488 4.729144 25 C 10.202448 9.648816 7.308525 6.184285 5.972964 26 C 11.285508 10.869168 8.485116 7.328251 7.194290 27 C 12.578946 12.061827 9.689617 8.579906 8.373453 28 C 12.890044 12.166688 9.868013 8.845867 8.517304 29 C 11.963994 11.098964 8.885347 7.933999 7.524288 30 C 10.598083 9.794281 7.557692 6.563156 6.189221 31 C 14.290100 13.506021 11.229969 10.244081 9.880316 32 H 1.080290 3.136232 4.463325 4.878590 5.415053 33 H 3.151653 1.080343 2.873780 4.066941 4.436000 34 H 5.147536 5.493068 4.171404 2.767515 2.225507 35 H 7.380580 6.918959 6.322497 5.350971 3.796150 36 H 5.950125 4.885925 2.759041 2.183465 2.210290 37 H 9.279428 9.328197 7.024295 5.724353 5.842017 38 H 11.210368 10.981395 8.581503 7.379702 7.365460 39 H 13.431307 13.001472 10.604267 9.474266 9.314091 40 H 12.396157 11.381495 9.273439 8.418414 7.926509 41 H 9.922807 8.983627 6.847469 5.938798 5.480179 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898657 3.169931 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053866 3.626882 2.650189 22 C 3.092062 4.135609 4.650918 4.581424 3.877633 23 C 4.717871 5.570408 6.309114 6.613151 6.136975 24 C 4.832081 5.572781 6.002646 6.183066 5.778273 25 C 6.092415 6.659698 6.901195 7.105737 6.848078 26 C 7.170075 7.726111 8.081682 8.394959 8.155436 27 C 8.378330 8.831556 9.054262 9.368265 9.219852 28 C 8.653515 9.007881 9.004695 9.229032 9.165623 29 C 7.795556 8.123130 7.972054 8.082822 8.033421 30 C 6.481383 6.907550 6.852161 6.937582 6.791329 31 C 10.020865 10.304041 10.217768 10.446439 10.450529 32 H 5.575785 6.209421 6.889930 6.476510 5.649841 33 H 5.543311 6.148764 6.025333 4.906014 3.890997 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370380 3.695232 2.727874 37 H 5.536806 6.331519 7.160068 7.571313 7.140290 38 H 7.223335 7.854035 8.393024 8.769621 8.466635 39 H 9.243756 9.698637 9.993573 10.365016 10.216804 40 H 8.290506 8.529860 8.197572 8.226340 8.252817 41 H 5.926680 6.327094 6.120569 6.070883 5.926300 42 H 4.311575 5.250157 5.265749 4.247096 2.947454 43 H 4.673251 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401154 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953601 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307777 7.332210 9.053347 9.470000 10.900770 33 H 5.003431 6.454742 8.788987 8.599173 9.773285 34 H 2.963986 3.065764 4.268610 4.684812 6.032757 35 H 4.862154 5.264419 6.676019 6.282067 6.995302 36 H 1.085500 2.131134 4.486129 3.910824 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840253 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896752 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146680 42 H 2.751552 4.143831 6.478746 6.199408 7.343646 43 H 3.082650 4.110011 6.087923 6.127016 7.400656 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922091 13.243356 13.627508 12.754987 11.378653 33 H 11.051230 12.174176 12.159944 11.019237 9.770179 34 H 6.964195 8.243493 8.690976 7.976420 6.645855 35 H 8.124460 8.980900 8.850504 7.836031 6.842593 36 H 6.262166 7.326727 7.310501 6.225611 4.935246 37 H 2.912491 4.246260 5.282275 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602021 9.716934 9.742169 8.658654 7.391395 43 H 8.490047 9.705127 9.958732 9.056282 7.743269 31 32 33 34 35 31 C 0.000000 32 H 15.041358 0.000000 33 H 13.450720 4.167568 0.000000 34 H 10.088224 5.542224 6.116180 0.000000 35 H 9.977851 7.926791 7.016496 4.185971 0.000000 36 H 8.629798 6.874840 4.862091 3.974842 5.106797 37 H 6.624620 9.746132 9.766711 4.959505 7.468614 38 H 4.587105 11.773277 11.261078 6.856907 8.499991 39 H 2.673357 14.056232 13.152377 9.028173 9.903525 40 H 2.673816 13.231930 11.204432 8.591796 7.996028 41 H 4.601124 10.751183 8.889203 6.242738 6.149361 42 H 11.050387 5.193886 2.567922 4.796740 6.233327 43 H 11.319868 4.805308 3.522068 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611053 2.251679 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548769 6.332369 4.958548 4.300514 0.000000 41 H 4.133212 4.785244 4.295367 4.958039 2.483773 42 H 2.487944 7.486299 8.829348 10.683407 8.927337 43 H 3.234458 6.967947 8.516915 10.571819 9.498297 41 42 43 41 H 0.000000 42 H 6.577006 0.000000 43 H 7.120502 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267965 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5494122862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000035 -0.000021 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2627 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2281 1520. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000000289 -0.000000805 2 9 -0.000000306 0.000000638 0.000000384 3 9 -0.000000553 0.000001458 0.000000593 4 8 0.000000300 0.000000975 -0.000000936 5 1 0.000000054 0.000001327 -0.000000837 6 7 -0.000000385 0.000002771 -0.000000224 7 7 -0.000000060 0.000001946 -0.000000957 8 7 -0.000000251 0.000002097 -0.000000347 9 7 0.000000145 -0.000000665 0.000000001 10 7 0.000000527 -0.000003664 0.000000932 11 6 -0.000000334 0.000002417 -0.000000667 12 6 -0.000000480 0.000002300 -0.000000284 13 6 -0.000000142 0.000001361 -0.000000397 14 6 -0.000000199 0.000000633 -0.000000291 15 6 -0.000000152 0.000000925 0.000000306 16 6 -0.000000201 0.000000774 0.000000109 17 6 -0.000000367 0.000000406 0.000000479 18 6 -0.000000476 0.000000962 0.000000969 19 6 -0.000000643 0.000000869 0.000000950 20 6 -0.000000594 0.000000999 0.000000708 21 6 -0.000000015 0.000000471 -0.000000349 22 6 0.000000091 -0.000000097 -0.000000173 23 6 0.000000535 -0.000000851 -0.000000771 24 6 0.000000298 -0.000001028 -0.000000134 25 6 0.000000323 -0.000001596 -0.000000014 26 6 0.000000646 -0.000002033 -0.000000416 27 6 0.000000560 -0.000002744 0.000000002 28 6 0.000000448 -0.000002718 0.000000344 29 6 0.000000276 -0.000002062 0.000000553 30 6 0.000000115 -0.000001816 0.000000436 31 6 0.000000253 -0.000003042 0.000000978 32 1 -0.000000209 0.000002736 -0.000000914 33 1 -0.000000608 0.000002302 0.000000190 34 1 -0.000000016 0.000000627 -0.000000306 35 1 -0.000000698 0.000000429 0.000001273 36 1 -0.000000111 0.000000285 0.000000232 37 1 0.000000677 -0.000001177 -0.000000894 38 1 0.000000740 -0.000002014 -0.000000592 39 1 0.000000780 -0.000002947 -0.000000152 40 1 0.000000024 -0.000002233 0.000001129 41 1 -0.000000014 -0.000001311 0.000000660 42 1 -0.000000328 0.000001315 -0.000000035 43 1 0.000000079 0.000001265 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003664 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000088 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 56 DE= -3.32D-11 DEPred=-8.61D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00199 0.00212 0.00392 0.00911 0.01059 Eigenvalues --- 0.01283 0.01565 0.01614 0.01677 0.01817 Eigenvalues --- 0.01855 0.01871 0.01961 0.02049 0.02071 Eigenvalues --- 0.02104 0.02145 0.02153 0.02183 0.02196 Eigenvalues --- 0.02208 0.02233 0.02255 0.02342 0.02432 Eigenvalues --- 0.02494 0.02542 0.02580 0.02617 0.02956 Eigenvalues --- 0.03347 0.03527 0.03894 0.05212 0.05620 Eigenvalues --- 0.05940 0.06385 0.06705 0.07372 0.08117 Eigenvalues --- 0.08426 0.09158 0.09715 0.10342 0.12702 Eigenvalues --- 0.13670 0.15170 0.15709 0.15850 0.15972 Eigenvalues --- 0.16000 0.16006 0.16010 0.16014 0.16159 Eigenvalues --- 0.16696 0.16874 0.18077 0.20615 0.20987 Eigenvalues --- 0.21985 0.22501 0.22818 0.22917 0.23706 Eigenvalues --- 0.23913 0.24210 0.24518 0.24765 0.24978 Eigenvalues --- 0.25135 0.25687 0.26252 0.26952 0.28394 Eigenvalues --- 0.29783 0.30533 0.31038 0.31597 0.33034 Eigenvalues --- 0.33278 0.33790 0.34343 0.34776 0.35010 Eigenvalues --- 0.35066 0.35205 0.35312 0.35358 0.35400 Eigenvalues --- 0.35445 0.35525 0.35688 0.35774 0.35972 Eigenvalues --- 0.36108 0.36405 0.37645 0.40093 0.42081 Eigenvalues --- 0.42504 0.43887 0.45039 0.45803 0.46324 Eigenvalues --- 0.46521 0.47765 0.48661 0.49132 0.49579 Eigenvalues --- 0.50818 0.51341 0.51846 0.52318 0.53553 Eigenvalues --- 0.55082 0.55668 0.57025 0.58776 0.61835 Eigenvalues --- 0.64686 0.67583 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.48527098D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98946812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49630 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 -0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87049 A3 1.79457 0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 -0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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-0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.219989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606758 5.318306 7.278252 2 9 0 -1.117585 7.949374 3.829943 3 9 0 3.886696 9.618562 3.858105 4 8 0 3.104075 5.630780 4.900761 5 1 0 3.259496 5.388349 3.966192 6 7 0 5.281293 7.428681 0.957514 7 7 0 4.376865 6.028859 2.471003 8 7 0 4.959898 7.077839 3.090292 9 7 0 2.045505 7.545535 8.477218 10 7 0 -0.361989 9.394078 15.463762 11 6 0 4.592514 6.285970 1.193355 12 6 0 5.490429 7.901353 2.173752 13 6 0 4.932923 7.176723 4.541297 14 6 0 3.528668 6.933781 5.059556 15 6 0 2.414485 8.012847 4.918573 16 6 0 1.056022 7.523339 4.579198 17 6 0 0.112341 8.380444 4.146362 18 6 0 0.347005 9.811576 4.260626 19 6 0 1.636145 10.187601 4.203168 20 6 0 2.660893 9.352332 4.356299 21 6 0 3.059314 7.586286 6.291719 22 6 0 2.276029 6.926779 7.357073 23 6 0 0.975867 5.536141 8.857400 24 6 0 1.308852 6.770040 9.345527 25 6 0 0.949575 7.317673 10.667252 26 6 0 0.334657 6.521055 11.642192 27 6 0 -0.006344 7.050510 12.876506 28 6 0 0.270999 8.394665 13.152931 29 6 0 0.890059 9.199493 12.190661 30 6 0 1.225414 8.659671 10.957978 31 6 0 -0.079634 8.948442 14.433053 32 1 0 4.240226 5.626593 0.413521 33 1 0 6.002625 8.815463 2.436807 34 1 0 0.824391 6.471854 4.695358 35 1 0 -0.477024 10.448605 4.576473 36 1 0 3.686015 8.378509 6.689134 37 1 0 0.399234 4.753567 9.328226 38 1 0 0.125970 5.475432 11.443494 39 1 0 -0.481372 6.430852 13.628579 40 1 0 1.103113 10.239271 12.412120 41 1 0 1.704638 9.273154 10.204425 42 1 0 5.314100 8.155713 4.821106 43 1 0 5.575859 6.399905 4.964237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122050 0.000000 3 F 5.948758 5.275397 0.000000 4 O 2.827023 4.934059 4.195478 0.000000 5 H 3.702187 5.073091 4.277822 0.977930 0.000000 6 N 7.609705 7.033321 3.892802 4.849941 4.159659 7 N 5.593570 5.976963 3.879469 2.771676 1.973413 8 N 5.646106 6.184049 2.862966 2.969151 2.552047 9 N 2.567210 5.636080 5.387358 4.192601 5.145540 10 N 9.353633 11.747504 12.360946 11.736822 12.702563 11 C 6.846684 6.505670 4.324955 4.048405 3.204884 12 C 6.914546 6.812571 2.890988 4.276303 3.808554 13 C 4.691269 6.140983 2.742976 2.421537 2.515827 14 C 3.350538 4.912336 2.963058 1.379604 1.912135 15 C 3.671656 3.696575 2.422874 2.479938 2.917029 16 C 3.528508 2.338260 3.594808 2.807080 3.128779 17 C 4.628035 1.341141 3.982686 4.132825 4.346226 18 C 5.557204 2.407968 3.567729 5.048789 5.304172 19 C 5.759083 3.568191 2.346882 4.837983 5.071908 20 C 5.091402 4.064756 1.349692 3.787189 4.027862 21 C 2.868256 4.861961 3.276764 2.400160 3.206099 22 C 1.743937 5.000296 4.699226 2.898058 3.851239 23 C 1.714405 5.956640 7.080398 4.493686 5.400066 24 C 2.543601 6.140041 6.698594 4.927137 5.886538 25 C 3.989321 7.170844 7.764358 6.382782 7.345899 26 C 4.702001 8.073434 9.099645 7.342285 8.292085 27 C 6.078082 9.158773 10.152941 8.677722 9.634428 28 C 6.764620 9.436342 10.048133 9.152250 10.117569 29 C 6.301510 8.688789 8.864928 8.413098 9.369148 30 C 4.985030 7.536780 7.642650 7.028045 7.982738 31 C 8.198352 10.700534 11.314166 10.583358 11.548992 32 H 7.358989 6.765603 5.284502 4.628842 3.693246 33 H 7.415749 7.306732 2.672492 4.961337 4.648535 34 H 2.934981 2.589069 4.469952 2.438556 2.763223 35 H 6.161308 2.685848 4.499675 6.011727 6.319827 36 H 3.746359 5.606578 3.097213 3.329707 4.066618 37 H 2.445289 6.537969 8.108809 5.261949 6.110274 38 H 4.423422 8.101418 9.425853 7.190313 8.107812 39 H 6.776777 9.935993 11.167080 9.469443 10.413579 40 H 7.129246 9.155812 9.016917 9.036733 9.975727 41 H 4.920659 7.095870 6.719856 6.584388 7.511647 42 H 5.275682 6.510880 2.259376 3.356463 3.551137 43 H 4.719987 6.963453 3.799547 2.589459 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618925 6.142589 0.000000 10 N 15.688870 14.233524 13.667121 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818467 15.422449 12 C 1.321511 2.198775 1.341523 7.192204 14.598061 13 C 3.609480 2.431647 1.454621 4.895374 12.339084 14 C 4.488137 2.870354 2.438683 3.775504 11.377071 15 C 4.924411 3.711838 3.270471 3.608113 10.991706 16 C 5.565830 4.207845 4.201851 4.021707 11.134816 17 C 6.147574 5.150044 5.129413 4.815653 11.372598 18 C 6.398120 5.809602 5.488332 5.079320 11.233308 19 C 5.606516 5.273242 4.685771 5.041388 11.463995 20 C 4.703049 4.188601 3.472969 4.541496 11.511528 21 C 5.780638 4.331211 3.757642 2.409539 9.954888 22 C 7.087868 5.393835 5.042955 1.300279 8.874971 23 C 9.193835 7.252284 7.176968 2.307884 7.766437 24 C 9.304454 7.564465 7.249334 1.377683 6.863678 25 C 10.632738 8.976963 8.576161 2.459519 5.388706 26 C 11.809121 10.034561 9.738473 3.740804 4.831560 27 C 13.044712 11.337143 10.974256 4.879434 3.508943 28 C 13.219847 11.685835 11.179289 5.072689 2.596043 29 C 12.190255 10.801967 10.192239 4.226144 3.509797 30 C 10.861619 9.427702 8.851500 2.840425 4.833351 31 C 14.582159 13.094845 12.552062 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574518 16.182832 33 H 2.152160 3.226364 2.129239 7.331990 14.510157 34 H 5.894995 4.214745 4.477262 4.116598 11.220758 35 H 7.441439 6.894011 6.567413 5.477844 10.938844 36 H 6.024828 4.877577 4.033136 2.565612 9.716574 37 H 10.052838 8.029286 8.069307 3.351046 7.730369 38 H 11.846869 9.943942 9.783177 4.094964 5.635286 39 H 13.955639 12.176025 11.877774 5.845011 3.487529 40 H 12.512578 11.281437 10.571940 4.860840 3.489038 41 H 10.084637 8.801822 8.125701 2.466597 5.652096 42 H 3.931539 3.305283 2.069538 4.941982 12.125083 43 H 4.147166 2.791322 2.085827 5.110470 12.428319 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061889 3.621128 1.516426 0.000000 15 C 4.647920 4.124064 2.680293 1.557454 0.000000 16 C 5.049930 5.058955 3.892549 2.586948 1.483312 17 C 5.760124 5.748439 4.984269 3.820740 2.455872 18 C 6.313668 5.870163 5.296402 4.363826 2.818297 19 C 5.746462 4.919448 4.477552 3.860362 2.418093 20 C 4.810192 3.856828 3.151130 2.664018 1.473462 21 C 5.480405 4.792415 2.596561 1.471149 1.575845 22 C 6.615751 6.176486 3.879453 2.616818 2.673013 23 C 8.507641 8.405156 6.080999 4.784747 4.870118 24 C 8.801969 8.378533 6.031576 4.829486 4.729156 25 C 10.202458 9.648813 7.308506 6.184282 5.972984 26 C 11.285513 10.869156 8.485085 7.328242 7.194315 27 C 12.578952 12.061816 9.689583 8.579898 8.373483 28 C 12.890055 12.166683 9.867986 8.845863 8.517333 29 C 11.964010 11.098966 8.885332 7.934000 7.524312 30 C 10.598098 9.794286 7.557682 6.563159 6.189239 31 C 14.290112 13.506015 11.229940 10.244078 9.880349 32 H 1.080290 3.136232 4.463325 4.878596 5.415074 33 H 3.151653 1.080343 2.873779 4.066940 4.436001 34 H 5.147556 5.493075 4.171404 2.767514 2.225507 35 H 7.380598 6.918963 6.322497 5.350974 3.796152 36 H 5.950130 4.885925 2.759035 2.183465 2.210291 37 H 9.279438 9.328200 7.024295 5.724354 5.842019 38 H 11.210367 10.981376 8.581463 7.379688 7.365485 39 H 13.431311 13.001456 10.604226 9.474255 9.314124 40 H 12.396177 11.381502 9.273430 8.418419 7.926532 41 H 9.922826 8.983639 6.847472 5.938807 5.480191 42 H 4.144538 2.665385 1.087203 2.176635 2.904768 43 H 3.898653 3.169930 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360962 1.330877 0.000000 21 C 2.636260 3.730670 4.053872 3.626886 2.650190 22 C 3.092068 4.135620 4.650932 4.581434 3.877638 23 C 4.717879 5.570423 6.309131 6.613163 6.136981 24 C 4.832109 5.572824 6.002692 6.183098 5.778291 25 C 6.092457 6.659764 6.901268 7.105790 6.848107 26 C 7.170134 7.726204 8.081781 8.395029 8.155472 27 C 8.378396 8.831661 9.054376 9.368346 9.219895 28 C 8.653575 9.007977 9.004804 9.229111 9.165666 29 C 7.795602 8.123204 7.972139 8.082886 8.033457 30 C 6.481418 6.907606 6.852227 6.937632 6.791358 31 C 10.020932 10.304149 10.217890 10.446528 10.450577 32 H 5.575811 6.209447 6.889955 6.476531 5.649861 33 H 5.543311 6.148762 6.025330 4.906011 3.890996 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478507 4.385983 4.370392 3.695242 2.727879 37 H 5.536811 6.331529 7.160080 7.571321 7.140294 38 H 7.223398 7.854134 8.393128 8.769692 8.466671 39 H 9.243831 9.698755 9.993700 10.365106 10.216851 40 H 8.290547 8.529925 8.197650 8.226402 8.252853 41 H 5.926696 6.327122 6.120605 6.070914 5.926320 42 H 4.311570 5.250151 5.265744 4.247090 2.947448 43 H 4.673251 5.868687 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098035 4.721841 3.022627 2.507133 1.401153 27 C 7.283182 5.974001 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953599 3.764627 2.421892 30 C 5.127311 4.131976 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307786 7.332221 9.053359 9.470014 10.900787 33 H 5.003429 6.454740 8.788985 8.599167 9.773276 34 H 2.963985 3.065768 4.268618 4.684837 6.032794 35 H 4.862162 5.264437 6.676041 6.282123 6.995392 36 H 1.085500 2.131132 4.486127 3.910818 4.943572 37 H 4.931602 3.482908 1.080095 2.212209 2.944573 38 H 6.292932 4.840247 2.722847 2.734353 2.162112 39 H 8.228062 6.868842 5.068353 4.654513 3.406394 40 H 6.951573 6.156447 5.896749 4.634855 3.406445 41 H 4.471011 3.733548 4.038669 2.675805 2.146679 42 H 2.751547 4.143825 6.478741 6.199394 7.343624 43 H 3.082646 4.110004 6.087916 6.126993 7.400620 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922105 13.243372 13.627529 12.755009 11.378674 33 H 11.051211 12.174157 12.159930 11.019232 9.770178 34 H 6.964249 8.243553 8.691029 7.976459 6.645884 35 H 8.124583 8.981044 8.850640 7.836138 6.842674 36 H 6.262149 7.326710 7.310490 6.225607 4.935245 37 H 2.912495 4.246262 5.282273 5.310434 4.312344 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601986 9.716896 9.742138 8.658635 7.391382 43 H 8.489991 9.705065 9.958679 9.056247 7.743245 31 32 33 34 35 31 C 0.000000 32 H 15.041381 0.000000 33 H 13.450705 4.167569 0.000000 34 H 10.088283 5.542249 6.116180 0.000000 35 H 9.978004 7.926816 7.016493 4.185971 0.000000 36 H 8.629786 6.874846 4.862088 3.974842 5.106812 37 H 6.624617 9.746146 9.766711 4.959510 7.468630 38 H 4.587105 11.773286 11.261052 6.856967 8.500119 39 H 2.673356 14.056247 13.152352 9.028242 9.903686 40 H 2.673816 13.231956 11.204433 8.591830 7.996125 41 H 4.601125 10.751205 8.889211 6.242751 6.149405 42 H 11.050353 5.193887 2.567921 4.796736 6.233323 43 H 11.319810 4.805304 3.522067 4.759613 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611030 2.251693 0.000000 39 H 8.325646 4.699127 2.460953 0.000000 40 H 6.548770 6.332361 4.958549 4.300514 0.000000 41 H 4.133221 4.785235 4.295367 4.958039 2.483774 42 H 2.487936 7.486296 8.829305 10.683362 8.927325 43 H 3.234447 6.967946 8.516848 10.571746 9.498271 41 42 43 41 H 0.000000 42 H 6.577007 0.000000 43 H 7.120497 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267939 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5472513138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000091 0.000054 -0.000037 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1269 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2544 1766. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000514 -0.000000183 -0.000000776 2 9 -0.000000268 0.000000630 0.000000444 3 9 -0.000000566 0.000001416 0.000000631 4 8 0.000000013 0.000000863 -0.000000698 5 1 0.000000148 0.000001223 -0.000001038 6 7 -0.000000531 0.000002644 -0.000000320 7 7 -0.000000151 0.000002145 -0.000000634 8 7 -0.000000244 0.000001731 -0.000000484 9 7 0.000000143 -0.000000611 -0.000000040 10 7 0.000000367 -0.000003620 0.000000798 11 6 -0.000000266 0.000002579 -0.000000810 12 6 -0.000000434 0.000002388 -0.000000014 13 6 -0.000000057 0.000001292 -0.000000395 14 6 0.000000045 0.000001172 -0.000000392 15 6 -0.000000262 0.000000647 -0.000000073 16 6 -0.000000147 0.000000644 0.000000044 17 6 -0.000000447 0.000001063 0.000000416 18 6 -0.000000638 0.000000392 0.000001036 19 6 -0.000000670 0.000000971 0.000001073 20 6 -0.000000480 0.000001102 0.000000572 21 6 -0.000000117 0.000000316 0.000000175 22 6 0.000000221 -0.000000133 -0.000000316 23 6 0.000000449 -0.000000968 -0.000000559 24 6 0.000000354 -0.000001088 -0.000000307 25 6 0.000000394 -0.000001631 0.000000016 26 6 0.000000525 -0.000002060 -0.000000130 27 6 0.000000611 -0.000002641 -0.000000118 28 6 0.000000379 -0.000002644 0.000000468 29 6 0.000000190 -0.000002244 0.000000717 30 6 0.000000222 -0.000001589 0.000000504 31 6 0.000000491 -0.000003171 0.000000757 32 1 -0.000000257 0.000002794 -0.000000934 33 1 -0.000000571 0.000002313 0.000000090 34 1 -0.000000013 0.000000560 -0.000000293 35 1 -0.000000613 0.000000472 0.000001304 36 1 -0.000000183 0.000000369 0.000000119 37 1 0.000000643 -0.000001212 -0.000000944 38 1 0.000000674 -0.000002039 -0.000000642 39 1 0.000000720 -0.000002953 -0.000000228 40 1 0.000000045 -0.000002207 0.000001080 41 1 0.000000010 -0.000001309 0.000000698 42 1 -0.000000208 0.000001276 -0.000000066 43 1 -0.000000034 0.000001300 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000067 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 57 DE= 8.00D-11 DEPred=-4.22D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00214 0.00300 0.00943 0.01045 Eigenvalues --- 0.01284 0.01576 0.01622 0.01681 0.01816 Eigenvalues --- 0.01863 0.01884 0.01961 0.02049 0.02070 Eigenvalues --- 0.02105 0.02145 0.02152 0.02182 0.02196 Eigenvalues --- 0.02209 0.02236 0.02255 0.02343 0.02432 Eigenvalues --- 0.02495 0.02542 0.02582 0.02616 0.02971 Eigenvalues --- 0.03281 0.03468 0.03917 0.05189 0.05624 Eigenvalues --- 0.05946 0.06393 0.06655 0.07384 0.08143 Eigenvalues --- 0.08424 0.09152 0.09854 0.10411 0.12701 Eigenvalues --- 0.13596 0.15168 0.15722 0.15870 0.15975 Eigenvalues --- 0.16000 0.16005 0.16009 0.16022 0.16164 Eigenvalues --- 0.16687 0.16920 0.18116 0.20592 0.20963 Eigenvalues --- 0.21992 0.22513 0.22806 0.22933 0.23712 Eigenvalues --- 0.23904 0.24209 0.24524 0.24763 0.24978 Eigenvalues --- 0.25132 0.25717 0.26257 0.27043 0.28443 Eigenvalues --- 0.29697 0.30493 0.30988 0.31573 0.33025 Eigenvalues --- 0.33254 0.33669 0.34349 0.34806 0.35011 Eigenvalues --- 0.35069 0.35221 0.35319 0.35366 0.35401 Eigenvalues --- 0.35445 0.35528 0.35669 0.35743 0.35966 Eigenvalues --- 0.36105 0.36365 0.37600 0.40178 0.42094 Eigenvalues --- 0.42505 0.43915 0.45080 0.45807 0.46334 Eigenvalues --- 0.46523 0.47751 0.48695 0.49200 0.49542 Eigenvalues --- 0.50891 0.51313 0.51844 0.52312 0.53612 Eigenvalues --- 0.55017 0.55650 0.57030 0.58771 0.61800 Eigenvalues --- 0.64720 0.67633 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.74473737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55151 0.44849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 -0.00000 0.00000 2.74883 R13 2.45717 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0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.452432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606793 5.318293 7.278263 2 9 0 -1.117585 7.949368 3.829973 3 9 0 3.886695 9.618563 3.858110 4 8 0 3.104085 5.630777 4.900761 5 1 0 3.259503 5.388347 3.966191 6 7 0 5.281266 7.428692 0.957502 7 7 0 4.376857 6.028863 2.470995 8 7 0 4.959893 7.077842 3.090282 9 7 0 2.045517 7.545531 8.477220 10 7 0 -0.362030 9.394097 15.463738 11 6 0 4.592493 6.285979 1.193346 12 6 0 5.490412 7.901361 2.173739 13 6 0 4.932930 7.176723 4.541287 14 6 0 3.528678 6.933779 5.059556 15 6 0 2.414492 8.012842 4.918579 16 6 0 1.056029 7.523333 4.579211 17 6 0 0.112343 8.380439 4.146385 18 6 0 0.347006 9.811571 4.260653 19 6 0 1.636145 10.187599 4.203187 20 6 0 2.660895 9.352330 4.356309 21 6 0 3.059329 7.586280 6.291722 22 6 0 2.276049 6.926771 7.357078 23 6 0 0.975895 5.536130 8.857408 24 6 0 1.308868 6.770034 9.345530 25 6 0 0.949580 7.317672 10.667251 26 6 0 0.334633 6.521064 11.642179 27 6 0 -0.006379 7.050523 12.876489 28 6 0 0.270983 8.394673 13.152919 29 6 0 0.890072 9.199491 12.190660 30 6 0 1.225437 8.659664 10.957982 31 6 0 -0.079663 8.948456 14.433035 32 1 0 4.240198 5.626604 0.413513 33 1 0 6.002609 8.815472 2.436792 34 1 0 0.824399 6.471848 4.695370 35 1 0 -0.477021 10.448597 4.576508 36 1 0 3.686030 8.378505 6.689134 37 1 0 0.399269 4.753551 9.328236 38 1 0 0.125927 5.475445 11.443476 39 1 0 -0.481431 6.430872 13.628553 40 1 0 1.103140 10.239265 12.412123 41 1 0 1.704683 9.273140 10.204437 42 1 0 5.314109 8.155711 4.821096 43 1 0 5.575868 6.399902 4.964221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122060 0.000000 3 F 5.948759 5.275398 0.000000 4 O 2.827020 4.934061 4.195479 0.000000 5 H 3.702185 5.073094 4.277824 0.977930 0.000000 6 N 7.609701 7.033312 3.892800 4.849939 4.159657 7 N 5.593567 5.976960 3.879471 2.771675 1.973411 8 N 5.646103 6.184047 2.862967 2.969151 2.552046 9 N 2.567210 5.636063 5.387354 4.192601 5.145539 10 N 9.353633 11.747451 12.360933 11.736823 12.702563 11 C 6.846680 6.505663 4.324955 4.048404 3.204883 12 C 6.914543 6.812565 2.890985 4.276301 3.808553 13 C 4.691267 6.140984 2.742977 2.421537 2.515826 14 C 3.350537 4.912337 2.963058 1.379605 1.912135 15 C 3.671659 3.696574 2.422874 2.479937 2.917029 16 C 3.528516 2.338260 3.594809 2.807080 3.128779 17 C 4.628043 1.341141 3.982687 4.132826 4.346228 18 C 5.557209 2.407968 3.567730 5.048788 5.304173 19 C 5.759087 3.568192 2.346883 4.837983 5.071910 20 C 5.091405 4.064756 1.349692 3.787189 4.027863 21 C 2.868256 4.861960 3.276763 2.400160 3.206099 22 C 1.743937 5.000293 4.699224 2.898057 3.851239 23 C 1.714405 5.956633 7.080396 4.493685 5.400065 24 C 2.543601 6.140023 6.698589 4.927137 5.886537 25 C 3.989321 7.170815 7.764351 6.382782 7.345899 26 C 4.702002 8.073386 9.099637 7.342288 8.292087 27 C 6.078082 9.158721 10.152932 8.677725 9.634429 28 C 6.764620 9.436299 10.048122 9.152251 10.117569 29 C 6.301511 8.688762 8.864918 8.413097 9.369146 30 C 4.985030 7.536763 7.642641 7.028043 7.982736 31 C 8.198352 10.700485 11.314154 10.583359 11.548992 32 H 7.358986 6.765595 5.284501 4.628841 3.693245 33 H 7.415746 7.306726 2.672488 4.961336 4.648534 34 H 2.934990 2.589070 4.469953 2.438556 2.763223 35 H 6.161313 2.685848 4.499675 6.011726 6.319828 36 H 3.746358 5.606575 3.097210 3.329707 4.066619 37 H 2.445289 6.537965 8.108808 5.261947 6.110272 38 H 4.423422 8.101361 9.425847 7.190318 8.107816 39 H 6.776777 9.935930 11.167071 9.469447 10.413581 40 H 7.129247 9.155793 9.016906 9.036730 9.975724 41 H 4.920660 7.095870 6.719849 6.584384 7.511643 42 H 5.275681 6.510883 2.259378 3.356463 3.551137 43 H 4.719981 6.963452 3.799548 2.589457 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618924 6.142591 0.000000 10 N 15.688865 14.233525 13.667126 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422444 12 C 1.321511 2.198775 1.341523 7.192203 14.598062 13 C 3.609480 2.431647 1.454621 4.895379 12.339096 14 C 4.488134 2.870353 2.438682 3.775504 11.377073 15 C 4.924404 3.711834 3.270468 3.608109 10.991694 16 C 5.565821 4.207840 4.201849 4.021697 11.134791 17 C 6.147566 5.150041 5.129411 4.815638 11.372556 18 C 6.398112 5.809600 5.488330 5.079302 11.233260 19 C 5.606509 5.273241 4.685771 5.041375 11.463959 20 C 4.703043 4.188599 3.472968 4.541489 11.511508 21 C 5.780635 4.331210 3.757642 2.409538 9.954887 22 C 7.087865 5.393833 5.042955 1.300279 8.874971 23 C 9.193831 7.252282 7.176967 2.307884 7.766438 24 C 9.304450 7.564464 7.249335 1.377683 6.863678 25 C 10.632735 8.976963 8.576164 2.459519 5.388706 26 C 11.809120 10.034563 9.738480 3.740806 4.831560 27 C 13.044710 11.337145 10.974264 4.879435 3.508943 28 C 13.219843 11.685835 11.179293 5.072689 2.596043 29 C 12.190248 10.801964 10.192238 4.226142 3.509797 30 C 10.861613 9.427699 8.851498 2.840423 4.833351 31 C 14.582154 13.094846 12.552066 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574513 16.182824 33 H 2.152160 3.226364 2.129239 7.331991 14.510161 34 H 5.894986 4.214740 4.477258 4.116590 11.220736 35 H 7.441431 6.894009 6.567411 5.477823 10.938784 36 H 6.024826 4.877577 4.033137 2.565615 9.716578 37 H 10.052833 8.029283 8.069306 3.351046 7.730371 38 H 11.846871 9.943948 9.783188 4.094968 5.635285 39 H 13.955639 12.176029 11.877784 5.845012 3.487529 40 H 12.512570 11.281433 10.571938 4.860838 3.489038 41 H 10.084629 8.801816 8.125696 2.466593 5.652095 42 H 3.931539 3.305283 2.069538 4.941989 12.125097 43 H 4.147167 2.791321 2.085827 5.110479 12.428342 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061887 3.621126 1.516426 0.000000 15 C 4.647914 4.124058 2.680293 1.557453 0.000000 16 C 5.049922 5.058948 3.892549 2.586948 1.483311 17 C 5.760117 5.748433 4.984270 3.820740 2.455872 18 C 6.313662 5.870157 5.296403 4.363825 2.818296 19 C 5.746458 4.919443 4.477553 3.860361 2.418093 20 C 4.810188 3.856823 3.151131 2.664018 1.473462 21 C 5.480403 4.792413 2.596563 1.471149 1.575846 22 C 6.615748 6.176484 3.879455 2.616818 2.673012 23 C 8.507637 8.405154 6.081000 4.784747 4.870117 24 C 8.801966 8.378532 6.031581 4.829487 4.729152 25 C 10.202454 9.648813 7.308513 6.184283 5.972977 26 C 11.285511 10.869160 8.485098 7.328246 7.194305 27 C 12.578950 12.061820 9.689597 8.579901 8.373471 28 C 12.890051 12.166683 9.867996 8.845864 8.517323 29 C 11.964004 11.098963 8.885336 7.933999 7.524305 30 C 10.598092 9.794282 7.557684 6.563157 6.189234 31 C 14.290108 13.506016 11.229951 10.244079 9.880337 32 H 1.080290 3.136232 4.463325 4.878595 5.415068 33 H 3.151653 1.080343 2.873780 4.066938 4.435996 34 H 5.147547 5.493068 4.171404 2.767514 2.225507 35 H 7.380592 6.918957 6.322497 5.350972 3.796151 36 H 5.950129 4.885924 2.759038 2.183465 2.210291 37 H 9.279434 9.328197 7.024295 5.724354 5.842018 38 H 11.210368 10.981384 8.581482 7.379695 7.365474 39 H 13.431309 13.001462 10.604244 9.474260 9.314110 40 H 12.396169 11.381496 9.273431 8.418415 7.926526 41 H 9.922819 8.983631 6.847467 5.938802 5.480190 42 H 4.144539 2.665385 1.087203 2.176636 2.904771 43 H 3.898654 3.169932 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730669 4.053869 3.626884 2.650189 22 C 3.092067 4.135617 4.650927 4.581430 3.877635 23 C 4.717877 5.570418 6.309124 6.613158 6.136978 24 C 4.832099 5.572808 6.002674 6.183086 5.778283 25 C 6.092442 6.659740 6.901240 7.105770 6.848096 26 C 7.170110 7.726165 8.081740 8.394999 8.155457 27 C 8.378370 8.831619 9.054330 9.368313 9.219877 28 C 8.653554 9.007943 9.004763 9.229081 9.165650 29 C 7.795588 8.123182 7.972112 8.082865 8.033445 30 C 6.481409 6.907590 6.852207 6.937616 6.791348 31 C 10.020908 10.304110 10.217845 10.446495 10.450559 32 H 5.575802 6.209439 6.889948 6.476527 5.649856 33 H 5.543305 6.148755 6.025324 4.906006 3.890991 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478506 4.385980 4.370387 3.695238 2.727876 37 H 5.536809 6.331526 7.160075 7.571318 7.140292 38 H 7.223369 7.854089 8.393081 8.769660 8.466655 39 H 9.243800 9.698706 9.993647 10.365068 10.216831 40 H 8.290537 8.529909 8.197629 8.226384 8.252842 41 H 5.926697 6.327121 6.120601 6.070909 5.926316 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307783 7.332217 9.053354 9.470009 10.900781 33 H 5.003428 6.454739 8.788984 8.599167 9.773277 34 H 2.963986 3.065768 4.268616 4.684828 6.032782 35 H 4.862159 5.264430 6.676032 6.282102 6.995358 36 H 1.085500 2.131133 4.486128 3.910821 4.943575 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162113 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471007 3.733545 4.038671 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199400 7.343633 43 H 3.082648 4.110007 6.087919 6.127002 7.400634 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922100 13.243366 13.627522 12.755002 11.378667 33 H 11.051218 12.174163 12.159933 11.019231 9.770175 34 H 6.964227 8.243529 8.691011 7.976449 6.645877 35 H 8.124532 8.980985 8.850590 7.836104 6.842650 36 H 6.262157 7.326717 7.310494 6.225607 4.935243 37 H 2.912493 4.246261 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602002 9.716913 9.742150 8.658640 7.391385 43 H 8.490015 9.705090 9.958699 9.056257 7.743251 31 32 33 34 35 31 C 0.000000 32 H 15.041373 0.000000 33 H 13.450708 4.167569 0.000000 34 H 10.088263 5.542239 6.116175 0.000000 35 H 9.977948 7.926809 7.016487 4.185971 0.000000 36 H 8.629790 6.874845 4.862087 3.974842 5.106806 37 H 6.624619 9.746140 9.766709 4.959509 7.468624 38 H 4.587105 11.773282 11.261063 6.856940 8.500061 39 H 2.673357 14.056241 13.152361 9.028214 9.903618 40 H 2.673816 13.231947 11.204428 8.591823 7.996099 41 H 4.601125 10.751198 8.889203 6.242753 6.149400 42 H 11.050366 5.193887 2.567922 4.796738 6.233325 43 H 11.319832 4.805304 3.522070 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611041 2.251686 0.000000 39 H 8.325656 4.699124 2.460952 0.000000 40 H 6.548767 6.332365 4.958549 4.300514 0.000000 41 H 4.133214 4.785239 4.295367 4.958039 2.483773 42 H 2.487940 7.486298 8.829325 10.683382 8.927326 43 H 3.234452 6.967946 8.516879 10.571778 9.498276 41 42 43 41 H 0.000000 42 H 6.577003 0.000000 43 H 7.120493 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267949 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5480525348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000039 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2627 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000000198 -0.000000846 2 9 -0.000000424 0.000000613 0.000000377 3 9 -0.000000632 0.000001416 0.000000617 4 8 0.000000195 0.000000903 -0.000000855 5 1 0.000000089 0.000001299 -0.000000874 6 7 -0.000000426 0.000002712 -0.000000227 7 7 -0.000000244 0.000001917 -0.000000798 8 7 -0.000000254 0.000001982 -0.000000405 9 7 0.000000169 -0.000000622 0.000000005 10 7 0.000000460 -0.000003611 0.000000971 11 6 -0.000000233 0.000002616 -0.000000723 12 6 -0.000000389 0.000002314 -0.000000311 13 6 -0.000000153 0.000001355 -0.000000312 14 6 -0.000000112 0.000000863 -0.000000351 15 6 -0.000000317 0.000000848 0.000000155 16 6 -0.000000112 0.000000685 0.000000118 17 6 -0.000000240 0.000000543 0.000000526 18 6 -0.000000619 0.000000826 0.000000940 19 6 -0.000000565 0.000000941 0.000001000 20 6 -0.000000445 0.000000971 0.000000641 21 6 -0.000000093 0.000000393 -0.000000113 22 6 0.000000182 -0.000000169 -0.000000289 23 6 0.000000505 -0.000000918 -0.000000685 24 6 0.000000335 -0.000001037 -0.000000198 25 6 0.000000364 -0.000001601 -0.000000013 26 6 0.000000597 -0.000002074 -0.000000236 27 6 0.000000650 -0.000002445 0.000000066 28 6 0.000000382 -0.000002594 0.000000565 29 6 0.000000082 -0.000002256 0.000000816 30 6 0.000000125 -0.000001657 0.000000508 31 6 0.000000454 -0.000003317 0.000000372 32 1 -0.000000222 0.000002776 -0.000000879 33 1 -0.000000584 0.000002267 0.000000151 34 1 -0.000000007 0.000000689 -0.000000318 35 1 -0.000000694 0.000000471 0.000001302 36 1 -0.000000160 0.000000316 0.000000169 37 1 0.000000651 -0.000001203 -0.000000915 38 1 0.000000751 -0.000002052 -0.000000614 39 1 0.000000812 -0.000002963 -0.000000219 40 1 0.000000002 -0.000002262 0.000001052 41 1 -0.000000033 -0.000001298 0.000000642 42 1 -0.000000273 0.000001295 -0.000000063 43 1 0.000000050 0.000001266 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000069 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 58 DE= -7.05D-11 DEPred=-2.45D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00239 0.00449 0.00926 0.01046 Eigenvalues --- 0.01285 0.01573 0.01619 0.01686 0.01816 Eigenvalues --- 0.01862 0.01879 0.01961 0.02050 0.02072 Eigenvalues --- 0.02105 0.02145 0.02154 0.02183 0.02196 Eigenvalues --- 0.02208 0.02238 0.02254 0.02333 0.02431 Eigenvalues --- 0.02495 0.02542 0.02581 0.02625 0.02955 Eigenvalues --- 0.03409 0.03607 0.04002 0.05248 0.05613 Eigenvalues --- 0.05947 0.06375 0.06633 0.07314 0.08139 Eigenvalues --- 0.08405 0.09143 0.09791 0.10362 0.12651 Eigenvalues --- 0.13538 0.15132 0.15716 0.15865 0.15976 Eigenvalues --- 0.16000 0.16002 0.16008 0.16017 0.16163 Eigenvalues --- 0.16701 0.16876 0.18065 0.20576 0.20991 Eigenvalues --- 0.21989 0.22522 0.22812 0.22916 0.23708 Eigenvalues --- 0.23905 0.24201 0.24530 0.24791 0.24979 Eigenvalues --- 0.25130 0.25694 0.26249 0.27046 0.28416 Eigenvalues --- 0.29634 0.30478 0.30889 0.31534 0.33053 Eigenvalues --- 0.33211 0.33569 0.34329 0.34776 0.35009 Eigenvalues --- 0.35089 0.35207 0.35315 0.35369 0.35400 Eigenvalues --- 0.35445 0.35525 0.35693 0.35772 0.35981 Eigenvalues --- 0.36103 0.36368 0.37539 0.40186 0.42164 Eigenvalues --- 0.42505 0.43884 0.45028 0.45787 0.46296 Eigenvalues --- 0.46515 0.47754 0.48677 0.49066 0.49523 Eigenvalues --- 0.50888 0.51208 0.51799 0.52317 0.53532 Eigenvalues --- 0.55001 0.55676 0.56977 0.58763 0.61802 Eigenvalues --- 0.64731 0.67417 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.02185588D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09523289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74883 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 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0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12874 D100 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.377324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606776 5.318296 7.278259 2 9 0 -1.117584 7.949389 3.829967 3 9 0 3.886705 9.618554 3.858101 4 8 0 3.104072 5.630775 4.900758 5 1 0 3.259476 5.388353 3.966183 6 7 0 5.281299 7.428681 0.957511 7 7 0 4.376828 6.028879 2.470990 8 7 0 4.959892 7.077837 3.090286 9 7 0 2.045509 7.545532 8.477217 10 7 0 -0.362017 9.394088 15.463746 11 6 0 4.592484 6.285991 1.193344 12 6 0 5.490450 7.901339 2.173751 13 6 0 4.932925 7.176712 4.541292 14 6 0 3.528671 6.933774 5.059556 15 6 0 2.414493 8.012845 4.918578 16 6 0 1.056026 7.523344 4.579210 17 6 0 0.112346 8.380453 4.146380 18 6 0 0.347017 9.811585 4.260645 19 6 0 1.636158 10.187603 4.203179 20 6 0 2.660904 9.352329 4.356304 21 6 0 3.059324 7.586278 6.291721 22 6 0 2.276038 6.926772 7.357075 23 6 0 0.975882 5.536133 8.857405 24 6 0 1.308859 6.770035 9.345528 25 6 0 0.949576 7.317672 10.667251 26 6 0 0.334684 6.521047 11.642201 27 6 0 -0.006325 7.050506 12.876512 28 6 0 0.270985 8.394670 13.152922 29 6 0 0.890019 9.199505 12.190642 30 6 0 1.225382 8.659679 10.957962 31 6 0 -0.079656 8.948451 14.433040 32 1 0 4.240175 5.626629 0.413506 33 1 0 6.002674 8.815432 2.436813 34 1 0 0.824390 6.471860 4.695370 35 1 0 -0.477007 10.448616 4.576497 36 1 0 3.686030 8.378498 6.689137 37 1 0 0.399251 4.753558 9.328233 38 1 0 0.126023 5.475416 11.443514 39 1 0 -0.481333 6.430842 13.628593 40 1 0 1.103047 10.239290 12.412089 41 1 0 1.704586 9.273167 10.204401 42 1 0 5.314107 8.155699 4.821104 43 1 0 5.575859 6.399888 4.964226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122061 0.000000 3 F 5.948761 5.275396 0.000000 4 O 2.827021 4.934060 4.195477 0.000000 5 H 3.702184 5.073077 4.277814 0.977930 0.000000 6 N 7.609711 7.033338 3.892796 4.849947 4.159666 7 N 5.593563 5.976934 3.879441 2.771671 1.973411 8 N 5.646103 6.184048 2.862956 2.969152 2.552051 9 N 2.567210 5.636062 5.387361 4.192602 5.145538 10 N 9.353632 11.747462 12.360947 11.736824 12.702562 11 C 6.846683 6.505656 4.324931 4.048406 3.204887 12 C 6.914552 6.812596 2.890996 4.276309 3.808563 13 C 4.691265 6.140983 2.742976 2.421537 2.515832 14 C 3.350536 4.912336 2.963059 1.379604 1.912134 15 C 3.671660 3.696575 2.422874 2.479938 2.917021 16 C 3.528516 2.338260 3.594808 2.807081 3.128766 17 C 4.628044 1.341141 3.982686 4.132825 4.346212 18 C 5.557214 2.407968 3.567729 5.048789 5.304159 19 C 5.759091 3.568191 2.346882 4.837982 5.071896 20 C 5.091407 4.064757 1.349692 3.787188 4.027852 21 C 2.868256 4.861959 3.276768 2.400161 3.206097 22 C 1.743937 5.000291 4.699229 2.898059 3.851238 23 C 1.714405 5.956639 7.080402 4.493686 5.400064 24 C 2.543601 6.140026 6.698597 4.927138 5.886536 25 C 3.989321 7.170821 7.764361 6.382783 7.345898 26 C 4.702002 8.073428 9.099649 7.342285 8.292083 27 C 6.078082 9.158759 10.152945 8.677722 9.634426 28 C 6.764619 9.436307 10.048135 9.152252 10.117568 29 C 6.301510 8.688737 8.864928 8.413101 9.369147 30 C 4.985029 7.536731 7.642650 7.028048 7.982736 31 C 8.198351 10.700494 11.314167 10.583360 11.548990 32 H 7.358987 6.765575 5.284472 4.628842 3.693246 33 H 7.415758 7.306776 2.672525 4.961346 4.648546 34 H 2.934987 2.589069 4.469952 2.438557 2.763212 35 H 6.161318 2.685848 4.499675 6.011727 6.319813 36 H 3.746357 5.606576 3.097220 3.329708 4.066619 37 H 2.445290 6.537971 8.108814 5.261949 6.110272 38 H 4.423423 8.101432 9.425858 7.190311 8.107810 39 H 6.776777 9.935990 11.167084 9.469443 10.413577 40 H 7.129245 9.155746 9.016916 9.036737 9.975726 41 H 4.920658 7.095805 6.719855 6.584392 7.511646 42 H 5.275676 6.510881 2.259380 3.356462 3.551141 43 H 4.719980 6.963453 3.799547 2.589458 2.717521 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187184 6.618916 6.142589 0.000000 10 N 15.688873 14.233517 13.667123 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422443 12 C 1.321511 2.198775 1.341523 7.192211 14.598070 13 C 3.609479 2.431648 1.454621 4.895377 12.339092 14 C 4.488141 2.870344 2.438682 3.775504 11.377073 15 C 4.924417 3.711814 3.270466 3.608108 10.991698 16 C 5.565842 4.207819 4.201850 4.021695 11.134795 17 C 6.147588 5.150014 5.129410 4.815638 11.372566 18 C 6.398130 5.809570 5.488327 5.079306 11.233277 19 C 5.606520 5.273210 4.685764 5.041380 11.463976 20 C 4.703051 4.188571 3.472962 4.541493 11.511519 21 C 5.780641 4.331200 3.757640 2.409539 9.954888 22 C 7.087872 5.393826 5.042954 1.300279 8.874970 23 C 9.193840 7.252277 7.176967 2.307884 7.766436 24 C 9.304458 7.564457 7.249334 1.377683 6.863678 25 C 10.632742 8.976955 8.576162 2.459519 5.388706 26 C 11.809124 10.034553 9.738471 3.740803 4.831559 27 C 13.044715 11.337135 10.974255 4.879433 3.508942 28 C 13.219850 11.685828 11.179290 5.072690 2.596043 29 C 12.190258 10.801959 10.192243 4.226145 3.509797 30 C 10.861623 9.427694 8.851504 2.840427 4.833351 31 C 14.582161 13.094838 12.552064 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182820 33 H 2.152160 3.226364 2.129239 7.332005 14.510174 34 H 5.895010 4.214726 4.477262 4.116585 11.220736 35 H 7.441449 6.893979 6.567408 5.477828 10.938805 36 H 6.024830 4.877568 4.033134 2.565614 9.716578 37 H 10.052844 8.029280 8.069306 3.351046 7.730367 38 H 11.846872 9.943935 9.783172 4.094962 5.635285 39 H 13.955642 12.176018 11.877771 5.845009 3.487528 40 H 12.512581 11.281430 10.571947 4.860842 3.489038 41 H 10.084641 8.801813 8.125707 2.466600 5.652096 42 H 3.931538 3.305282 2.069538 4.941984 12.125091 43 H 4.147161 2.791334 2.085828 5.110478 12.428336 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061885 3.621136 1.516426 0.000000 15 C 4.647907 4.124078 2.680292 1.557453 0.000000 16 C 5.049917 5.058975 3.892549 2.586947 1.483312 17 C 5.760107 5.748462 4.984269 3.820739 2.455872 18 C 6.313647 5.870184 5.296402 4.363825 2.818297 19 C 5.746438 4.919466 4.477551 3.860361 2.418093 20 C 4.810171 3.856843 3.151128 2.664018 1.473462 21 C 5.480399 4.792422 2.596561 1.471149 1.575845 22 C 6.615747 6.176493 3.879453 2.616818 2.673012 23 C 8.507640 8.405162 6.080997 4.784746 4.870119 24 C 8.801966 8.378540 6.031578 4.829486 4.729153 25 C 10.202453 9.648820 7.308510 6.184283 5.972979 26 C 11.285509 10.869161 8.485083 7.328241 7.194315 27 C 12.578948 12.061822 9.689583 8.579897 8.373480 28 C 12.890050 12.166691 9.867993 8.845864 8.517325 29 C 11.964003 11.098977 8.885344 7.934003 7.524300 30 C 10.598091 9.794296 7.557693 6.563161 6.189228 31 C 14.290106 13.506024 11.229947 10.244079 9.880340 32 H 1.080290 3.136232 4.463326 4.878591 5.415055 33 H 3.151654 1.080343 2.873778 4.066953 4.436029 34 H 5.147550 5.493094 4.171405 2.767514 2.225507 35 H 7.380577 6.918984 6.322496 5.350973 3.796152 36 H 5.950124 4.885930 2.759035 2.183465 2.210291 37 H 9.279438 9.328206 7.024292 5.724353 5.842021 38 H 11.210365 10.981378 8.581456 7.379685 7.365489 39 H 13.431308 13.001460 10.604224 9.474254 9.314124 40 H 12.396169 11.381515 9.273446 8.418423 7.926516 41 H 9.922818 8.983652 6.847489 5.938811 5.480174 42 H 4.144538 2.665384 1.087203 2.176635 2.904767 43 H 3.898659 3.169920 1.093477 2.117806 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730668 4.053871 3.626886 2.650191 22 C 3.092064 4.135616 4.650929 4.581432 3.877638 23 C 4.717879 5.570423 6.309133 6.613166 6.136984 24 C 4.832100 5.572812 6.002683 6.183094 5.778289 25 C 6.092444 6.659746 6.901252 7.105781 6.848104 26 C 7.170131 7.726200 8.081779 8.395029 8.155474 27 C 8.378388 8.831651 9.054368 9.368342 9.219895 28 C 8.653556 9.007950 9.004777 9.229095 9.165659 29 C 7.795574 8.123163 7.972098 8.082859 8.033445 30 C 6.481390 6.907567 6.852187 6.937606 6.791346 31 C 10.020912 10.304119 10.217860 10.446510 10.450569 32 H 5.575789 6.209418 6.889921 6.476497 5.649831 33 H 5.543346 6.148804 6.025375 4.906054 3.891032 34 H 1.082944 2.109769 3.401563 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385982 4.370391 3.695243 2.727882 37 H 5.536812 6.331532 7.160085 7.571325 7.140298 38 H 7.223405 7.854145 8.393140 8.769701 8.466677 39 H 9.243829 9.698753 9.993700 10.365108 10.216854 40 H 8.290511 8.529872 8.197595 8.226365 8.252836 41 H 5.926659 6.327068 6.120549 6.070876 5.926302 42 H 4.311571 5.250152 5.265744 4.247090 2.947448 43 H 4.673251 5.868687 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098034 4.721840 3.022628 2.507133 1.401153 27 C 7.283181 5.974000 4.405823 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488886 5.518127 4.953598 3.764627 2.421892 30 C 5.127313 4.131977 3.772417 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307777 7.332214 9.053355 9.470007 10.900778 33 H 5.003444 6.454753 8.788996 8.599180 9.773290 34 H 2.963983 3.065763 4.268615 4.684826 6.032780 35 H 4.862160 5.264432 6.676043 6.282112 6.995372 36 H 1.085500 2.131133 4.486126 3.910820 4.943574 37 H 4.931602 3.482909 1.080095 2.212209 2.944572 38 H 6.292929 4.840246 2.722849 2.734352 2.162112 39 H 8.228061 6.868841 5.068354 4.654512 3.406394 40 H 6.951575 6.156448 5.896748 4.634855 3.406445 41 H 4.471015 3.733549 4.038667 2.675805 2.146679 42 H 2.751545 4.143824 6.478738 6.199394 7.343627 43 H 3.082647 4.110007 6.087915 6.126998 7.400630 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922099 13.243365 13.627518 12.754996 11.378661 33 H 11.051221 12.174168 12.159946 11.019253 9.770198 34 H 6.964244 8.243543 8.691009 7.976431 6.645856 35 H 8.124580 8.981032 8.850607 7.836085 6.842625 36 H 6.262147 7.326709 7.310493 6.225615 4.935253 37 H 2.912496 4.246262 5.282271 5.310431 4.312342 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601982 9.716895 9.742144 8.658647 7.391393 43 H 8.489991 9.705069 9.958694 9.056271 7.743267 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088261 5.542235 6.116211 0.000000 35 H 9.977967 7.926781 7.016538 4.185971 0.000000 36 H 8.629790 6.874838 4.862099 3.974841 5.106810 37 H 6.624615 9.746144 9.766721 4.959509 7.468635 38 H 4.587105 11.773283 11.261057 6.856972 8.500134 39 H 2.673356 14.056242 13.152360 9.028238 9.903685 40 H 2.673816 13.231940 11.204458 8.591795 7.996055 41 H 4.601125 10.751190 8.889235 6.242715 6.149336 42 H 11.050359 5.193886 2.567921 4.796737 6.233322 43 H 11.319826 4.805313 3.522050 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611024 2.251699 0.000000 39 H 8.325643 4.699128 2.460953 0.000000 40 H 6.548782 6.332358 4.958549 4.300514 0.000000 41 H 4.133236 4.785231 4.295367 4.958039 2.483774 42 H 2.487935 7.486293 8.829294 10.683357 8.927342 43 H 3.234450 6.967943 8.516838 10.571745 9.498302 41 42 43 41 H 0.000000 42 H 6.577025 0.000000 43 H 7.120528 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267948 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5479382040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000035 0.000024 -0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2895 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000000249 -0.000000771 2 9 -0.000000361 0.000000581 0.000000437 3 9 -0.000000608 0.000001383 0.000000680 4 8 -0.000000135 0.000000878 -0.000000606 5 1 0.000000251 0.000001241 -0.000000971 6 7 -0.000000603 0.000002790 -0.000000630 7 7 -0.000000216 0.000002201 -0.000000555 8 7 -0.000000033 0.000001568 -0.000000630 9 7 0.000000182 -0.000000573 0.000000134 10 7 0.000000352 -0.000003586 0.000000840 11 6 0.000000024 0.000002609 -0.000000645 12 6 -0.000000653 0.000002321 0.000000038 13 6 -0.000000199 0.000001292 -0.000000415 14 6 0.000000241 0.000001289 -0.000000508 15 6 -0.000000412 0.000000547 -0.000000042 16 6 -0.000000215 0.000000632 0.000000029 17 6 -0.000000238 0.000001191 0.000000439 18 6 -0.000000787 0.000000337 0.000001022 19 6 -0.000000721 0.000001033 0.000001055 20 6 -0.000000308 0.000001114 0.000000611 21 6 -0.000000190 0.000000242 0.000000259 22 6 0.000000141 -0.000000193 -0.000000351 23 6 0.000000369 -0.000000934 -0.000000584 24 6 0.000000435 -0.000001059 -0.000000344 25 6 0.000000373 -0.000001590 -0.000000002 26 6 0.000000539 -0.000002137 -0.000000140 27 6 0.000000560 -0.000002642 -0.000000073 28 6 0.000000369 -0.000002631 0.000000452 29 6 0.000000209 -0.000002188 0.000000764 30 6 0.000000206 -0.000001601 0.000000440 31 6 0.000000538 -0.000003223 0.000000745 32 1 -0.000000244 0.000002817 -0.000000925 33 1 -0.000000559 0.000002276 0.000000056 34 1 0.000000010 0.000000582 -0.000000300 35 1 -0.000000565 0.000000472 0.000001291 36 1 -0.000000156 0.000000363 0.000000068 37 1 0.000000646 -0.000001197 -0.000000979 38 1 0.000000689 -0.000002013 -0.000000637 39 1 0.000000719 -0.000002959 -0.000000244 40 1 0.000000061 -0.000002221 0.000001062 41 1 0.000000023 -0.000001310 0.000000712 42 1 -0.000000180 0.000001246 -0.000000071 43 1 -0.000000075 0.000001301 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003586 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000070 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 59 DE= 4.18D-11 DEPred=-3.38D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00296 0.00358 0.00938 0.01049 Eigenvalues --- 0.01301 0.01574 0.01623 0.01694 0.01816 Eigenvalues --- 0.01867 0.01876 0.01961 0.02050 0.02073 Eigenvalues --- 0.02104 0.02145 0.02154 0.02184 0.02196 Eigenvalues --- 0.02209 0.02242 0.02255 0.02334 0.02431 Eigenvalues --- 0.02495 0.02543 0.02580 0.02624 0.02950 Eigenvalues --- 0.03418 0.03526 0.03984 0.05231 0.05617 Eigenvalues --- 0.05949 0.06374 0.06673 0.07366 0.08108 Eigenvalues --- 0.08403 0.09149 0.09753 0.10475 0.12651 Eigenvalues --- 0.13532 0.15042 0.15728 0.15868 0.15974 Eigenvalues --- 0.16000 0.16003 0.16008 0.16026 0.16163 Eigenvalues --- 0.16651 0.16861 0.18054 0.20643 0.20979 Eigenvalues --- 0.21991 0.22547 0.22831 0.22906 0.23724 Eigenvalues --- 0.23890 0.24227 0.24505 0.24815 0.24977 Eigenvalues --- 0.25131 0.25741 0.26245 0.27051 0.28400 Eigenvalues --- 0.29554 0.30294 0.30971 0.31527 0.33016 Eigenvalues --- 0.33148 0.33535 0.34346 0.34781 0.35011 Eigenvalues --- 0.35080 0.35207 0.35315 0.35362 0.35402 Eigenvalues --- 0.35444 0.35525 0.35648 0.35719 0.35948 Eigenvalues --- 0.36090 0.36299 0.37608 0.40227 0.42167 Eigenvalues --- 0.42506 0.43863 0.45083 0.45794 0.46409 Eigenvalues --- 0.46555 0.47733 0.48628 0.49288 0.49498 Eigenvalues --- 0.50846 0.51330 0.51827 0.52367 0.53546 Eigenvalues --- 0.54962 0.55735 0.56944 0.58747 0.61980 Eigenvalues --- 0.64742 0.67312 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.23023389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04639140D-03 Quartic linear search produced a step of -0.81094. Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 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0.00000 0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 -0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87049 A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 -0.00000 0.00000 -0.00000 2.21651 A14 2.14188 0.00000 0.00000 -0.00000 0.00000 2.14188 A15 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 -0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 -0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 -0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 -0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 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-3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.242702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606773 5.318303 7.278257 2 9 0 -1.117584 7.949376 3.829939 3 9 0 3.886700 9.618564 3.858112 4 8 0 3.104074 5.630782 4.900762 5 1 0 3.259500 5.388349 3.966195 6 7 0 5.281277 7.428683 0.957512 7 7 0 4.376871 6.028852 2.471005 8 7 0 4.959896 7.077838 3.090291 9 7 0 2.045504 7.545537 8.477218 10 7 0 -0.361998 9.394078 15.463758 11 6 0 4.592511 6.285965 1.193356 12 6 0 5.490414 7.901357 2.173748 13 6 0 4.932924 7.176722 4.541296 14 6 0 3.528669 6.933784 5.059557 15 6 0 2.414485 8.012849 4.918574 16 6 0 1.056023 7.523342 4.579199 17 6 0 0.112342 8.380447 4.146359 18 6 0 0.347007 9.811579 4.260622 19 6 0 1.636147 10.187604 4.203165 20 6 0 2.660895 9.352334 4.356300 21 6 0 3.059315 7.586288 6.291719 22 6 0 2.276032 6.926779 7.357074 23 6 0 0.975881 5.536136 8.857405 24 6 0 1.308858 6.770038 9.345529 25 6 0 0.949577 7.317672 10.667254 26 6 0 0.334649 6.521057 11.642189 27 6 0 -0.006354 7.050512 12.876503 28 6 0 0.270996 8.394664 13.152930 29 6 0 0.890064 9.199491 12.190664 30 6 0 1.225423 8.659668 10.957982 31 6 0 -0.079641 8.948443 14.433050 32 1 0 4.240225 5.626585 0.413523 33 1 0 6.002603 8.815472 2.436801 34 1 0 0.824390 6.471857 4.695360 35 1 0 -0.477022 10.448608 4.576466 36 1 0 3.686016 8.378512 6.689134 37 1 0 0.399256 4.753557 9.328233 38 1 0 0.125954 5.475436 11.443488 39 1 0 -0.481390 6.430855 13.628572 40 1 0 1.103122 10.239267 12.412125 41 1 0 1.704653 9.273149 10.204432 42 1 0 5.314105 8.155710 4.821105 43 1 0 5.575857 6.399901 4.964235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948757 5.275399 0.000000 4 O 2.827019 4.934058 4.195477 0.000000 5 H 3.702185 5.073095 4.277824 0.977930 0.000000 6 N 7.609698 7.033305 3.892802 4.849936 4.159654 7 N 5.593567 5.976968 3.879480 2.771676 1.973412 8 N 5.646101 6.184045 2.862968 2.969150 2.552043 9 N 2.567210 5.636081 5.387354 4.192599 5.145540 10 N 9.353633 11.747503 12.360941 11.736820 12.702562 11 C 6.846679 6.505665 4.324963 4.048403 3.204881 12 C 6.914539 6.812555 2.890982 4.276299 3.808550 13 C 4.691264 6.140982 2.742976 2.421536 2.515824 14 C 3.350536 4.912336 2.963056 1.379604 1.912135 15 C 3.671660 3.696574 2.422873 2.479938 2.917032 16 C 3.528518 2.338260 3.594810 2.807079 3.128783 17 C 4.628048 1.341141 3.982688 4.132824 4.346230 18 C 5.557217 2.407968 3.567730 5.048787 5.304174 19 C 5.759093 3.568192 2.346882 4.837982 5.071911 20 C 5.091406 4.064757 1.349692 3.787188 4.027864 21 C 2.868256 4.861962 3.276760 2.400160 3.206100 22 C 1.743937 5.000301 4.699222 2.898056 3.851239 23 C 1.714405 5.956655 7.080396 4.493683 5.400064 24 C 2.543601 6.140048 6.698591 4.927135 5.886537 25 C 3.989321 7.170848 7.764355 6.382780 7.345898 26 C 4.702001 8.073432 9.099641 7.342284 8.292084 27 C 6.078082 9.158771 10.152937 8.677720 9.634427 28 C 6.764620 9.436344 10.048129 9.152248 10.117569 29 C 6.301511 8.688795 8.864924 8.413096 9.369148 30 C 4.985030 7.536789 7.642646 7.028043 7.982737 31 C 8.198352 10.700533 11.314161 10.583356 11.548991 32 H 7.358986 6.765602 5.284512 4.628841 3.693244 33 H 7.415741 7.306710 2.672476 4.961333 4.648530 34 H 2.934990 2.589069 4.469954 2.438556 2.763229 35 H 6.161323 2.685848 4.499675 6.011726 6.319830 36 H 3.746358 5.606578 3.097206 3.329707 4.066619 37 H 2.445289 6.537989 8.108809 5.261945 6.110271 38 H 4.423422 8.101412 9.425850 7.190312 8.107811 39 H 6.776776 9.935987 11.167076 9.469442 10.413578 40 H 7.129246 9.155820 9.016913 9.036731 9.975726 41 H 4.920660 7.095883 6.719853 6.584386 7.511647 42 H 5.275679 6.510883 2.259376 3.356463 3.551135 43 H 4.719977 6.963450 3.799546 2.589456 2.717504 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618927 6.142589 0.000000 10 N 15.688866 14.233526 13.667122 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818465 15.422448 12 C 1.321511 2.198775 1.341523 7.192200 14.598059 13 C 3.609480 2.431647 1.454621 4.895375 12.339086 14 C 4.488133 2.870357 2.438682 3.775503 11.377071 15 C 4.924404 3.711845 3.270471 3.608113 10.991705 16 C 5.565820 4.207851 4.201850 4.021706 11.134814 17 C 6.147560 5.150050 5.129410 4.815655 11.372598 18 C 6.398105 5.809609 5.488329 5.079323 11.233311 19 C 5.606504 5.273249 4.685770 5.041391 11.463998 20 C 4.703042 4.188609 3.472970 4.541496 11.511527 21 C 5.780634 4.331214 3.757642 2.409539 9.954888 22 C 7.087863 5.393836 5.042954 1.300279 8.874970 23 C 9.193828 7.252282 7.176964 2.307884 7.766437 24 C 9.304449 7.564466 7.249333 1.377683 6.863678 25 C 10.632734 8.976964 8.576161 2.459519 5.388706 26 C 11.809117 10.034562 9.738473 3.740805 4.831559 27 C 13.044708 11.337144 10.974257 4.879434 3.508943 28 C 13.219843 11.685837 11.179289 5.072689 2.596043 29 C 12.190251 10.801969 10.192239 4.226143 3.509796 30 C 10.861616 9.427704 8.851499 2.840425 4.833351 31 C 14.582155 13.094847 12.552063 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574517 16.182832 33 H 2.152160 3.226364 2.129239 7.331985 14.510154 34 H 5.894987 4.214751 4.477261 4.116595 11.220753 35 H 7.441423 6.894018 6.567411 5.477849 10.938849 36 H 6.024826 4.877580 4.033137 2.565613 9.716575 37 H 10.052831 8.029282 8.069302 3.351046 7.730369 38 H 11.846865 9.943943 9.783178 4.094966 5.635285 39 H 13.955635 12.176026 11.877775 5.845011 3.487529 40 H 12.512575 11.281440 10.571941 4.860839 3.489038 41 H 10.084634 8.801824 8.125700 2.466596 5.652095 42 H 3.931539 3.305284 2.069539 4.941986 12.125088 43 H 4.147168 2.791315 2.085827 5.110471 12.428323 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537947 0.000000 14 C 4.061888 3.621123 1.516426 0.000000 15 C 4.647921 4.124056 2.680295 1.557454 0.000000 16 C 5.049928 5.058944 3.892550 2.586948 1.483311 17 C 5.760121 5.748424 4.984269 3.820739 2.455872 18 C 6.313665 5.870147 5.296403 4.363825 2.818296 19 C 5.746461 4.919434 4.477553 3.860361 2.418094 20 C 4.810195 3.856818 3.151131 2.664017 1.473462 21 C 5.480405 4.792410 2.596562 1.471149 1.575846 22 C 6.615749 6.176481 3.879453 2.616817 2.673014 23 C 8.507637 8.405150 6.080995 4.784746 4.870121 24 C 8.801967 8.378528 6.031576 4.829486 4.729157 25 C 10.202456 9.648809 7.308507 6.184282 5.972985 26 C 11.285511 10.869154 8.485087 7.328243 7.194315 27 C 12.578951 12.061814 9.689585 8.579898 8.373481 28 C 12.890054 12.166680 9.867988 8.845863 8.517332 29 C 11.964009 11.098963 8.885333 7.934000 7.524313 30 C 10.598097 9.794282 7.557682 6.563158 6.189241 31 C 14.290111 13.506013 11.229942 10.244077 9.880347 32 H 1.080290 3.136232 4.463324 4.878597 5.415077 33 H 3.151653 1.080343 2.873780 4.066934 4.435988 34 H 5.147555 5.493066 4.171405 2.767514 2.225507 35 H 7.380595 6.918947 6.322498 5.350974 3.796152 36 H 5.950131 4.885922 2.759037 2.183465 2.210290 37 H 9.279433 9.328193 7.024290 5.724352 5.842023 38 H 11.210365 10.981375 8.581467 7.379689 7.365483 39 H 13.431308 13.001454 10.604230 9.474256 9.314122 40 H 12.396177 11.381499 9.273430 8.418418 7.926533 41 H 9.922826 8.983634 6.847471 5.938805 5.480194 42 H 4.144539 2.665385 1.087202 2.176636 2.904772 43 H 3.898651 3.169935 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730671 4.053874 3.626887 2.650190 22 C 3.092071 4.135625 4.650938 4.581438 3.877638 23 C 4.717887 5.570436 6.309145 6.613173 6.136985 24 C 4.832111 5.572830 6.002700 6.183105 5.778292 25 C 6.092458 6.659768 6.901275 7.105796 6.848108 26 C 7.170131 7.726203 8.081783 8.395031 8.155472 27 C 8.378393 8.831660 9.054378 9.368348 9.219894 28 C 8.653574 9.007979 9.004808 9.229115 9.165666 29 C 7.795603 8.123209 7.972147 8.082893 8.033459 30 C 6.481421 6.907613 6.852237 6.937640 6.791360 31 C 10.020930 10.304149 10.217893 10.446531 10.450577 32 H 5.575812 6.209447 6.889955 6.476534 5.649865 33 H 5.543295 6.148741 6.025307 4.905989 3.890978 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478506 4.385983 4.370392 3.695242 2.727877 37 H 5.536820 6.331545 7.160097 7.571333 7.140300 38 H 7.223393 7.854130 8.393126 8.769691 8.466669 39 H 9.243826 9.698752 9.993699 10.365106 10.216850 40 H 8.290549 8.529932 8.197660 8.226410 8.252855 41 H 5.926702 6.327134 6.120620 6.070925 5.926324 42 H 4.311574 5.250154 5.265748 4.247095 2.947452 43 H 4.673250 5.868686 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953600 3.764627 2.421892 30 C 5.127311 4.131976 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230830 32 H 6.307787 7.332220 9.053356 9.470012 10.900785 33 H 5.003422 6.454733 8.788978 8.599161 9.773271 34 H 2.963985 3.065769 4.268623 4.684836 6.032792 35 H 4.862165 5.264443 6.676058 6.282134 6.995401 36 H 1.085500 2.131133 4.486126 3.910819 4.943573 37 H 4.931601 3.482909 1.080095 2.212209 2.944574 38 H 6.292934 4.840249 2.722845 2.734353 2.162112 39 H 8.228063 6.868843 5.068352 4.654513 3.406394 40 H 6.951572 6.156446 5.896750 4.634855 3.406445 41 H 4.471010 3.733547 4.038670 2.675805 2.146679 42 H 2.751550 4.143826 6.478740 6.199395 7.343627 43 H 3.082647 4.110003 6.087909 6.126991 7.400620 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922102 13.243370 13.627528 12.755010 11.378675 33 H 11.051208 12.174154 12.159927 11.019227 9.770172 34 H 6.964244 8.243547 8.691025 7.976458 6.645884 35 H 8.124586 8.981046 8.850647 7.836149 6.842688 36 H 6.262152 7.326713 7.310491 6.225607 4.935244 37 H 2.912493 4.246261 5.282274 5.310436 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601991 9.716902 9.742143 8.658638 7.391384 43 H 8.489994 9.705068 9.958682 9.056248 7.743244 31 32 33 34 35 31 C 0.000000 32 H 15.041380 0.000000 33 H 13.450701 4.167569 0.000000 34 H 10.088278 5.542250 6.116168 0.000000 35 H 9.978009 7.926816 7.016469 4.185971 0.000000 36 H 8.629787 6.874848 4.862082 3.974841 5.106813 37 H 6.624618 9.746141 9.766703 4.959517 7.468652 38 H 4.587105 11.773282 11.261050 6.856959 8.500118 39 H 2.673356 14.056244 13.152350 9.028234 9.903685 40 H 2.673816 13.231957 11.204428 8.591829 7.996139 41 H 4.601124 10.751207 8.889204 6.242754 6.149424 42 H 11.050358 5.193888 2.567922 4.796739 6.233328 43 H 11.319813 4.805300 3.522076 4.759612 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611034 2.251689 0.000000 39 H 8.325650 4.699125 2.460952 0.000000 40 H 6.548769 6.332363 4.958548 4.300514 0.000000 41 H 4.133219 4.785237 4.295367 4.958039 2.483773 42 H 2.487940 7.486293 8.829311 10.683368 8.927327 43 H 3.234452 6.967935 8.516853 10.571751 9.498271 41 42 43 41 H 0.000000 42 H 6.577007 0.000000 43 H 7.120494 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267939 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5472427060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000088 0.000053 -0.000037 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2241 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1913 11. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000499 -0.000000286 -0.000000715 2 9 -0.000000282 0.000000628 0.000000453 3 9 -0.000000560 0.000001438 0.000000591 4 8 0.000000172 0.000000889 -0.000000796 5 1 0.000000073 0.000001268 -0.000000939 6 7 -0.000000501 0.000002744 -0.000000386 7 7 -0.000000277 0.000002243 -0.000000709 8 7 -0.000000178 0.000001822 -0.000000545 9 7 0.000000160 -0.000000617 0.000000076 10 7 0.000000333 -0.000003587 0.000000836 11 6 -0.000000197 0.000002473 -0.000000731 12 6 -0.000000416 0.000002262 -0.000000010 13 6 -0.000000058 0.000001283 -0.000000382 14 6 -0.000000079 0.000001005 -0.000000377 15 6 -0.000000141 0.000000733 0.000000002 16 6 -0.000000245 0.000000678 0.000000019 17 6 -0.000000370 0.000000920 0.000000440 18 6 -0.000000565 0.000000543 0.000001015 19 6 -0.000000721 0.000000971 0.000001083 20 6 -0.000000569 0.000001053 0.000000621 21 6 -0.000000087 0.000000356 0.000000036 22 6 0.000000113 -0.000000154 -0.000000293 23 6 0.000000404 -0.000000875 -0.000000691 24 6 0.000000387 -0.000001084 -0.000000263 25 6 0.000000369 -0.000001578 -0.000000019 26 6 0.000000640 -0.000002113 -0.000000186 27 6 0.000000533 -0.000002620 -0.000000062 28 6 0.000000356 -0.000002663 0.000000444 29 6 0.000000229 -0.000002181 0.000000712 30 6 0.000000125 -0.000001663 0.000000421 31 6 0.000000527 -0.000003193 0.000000823 32 1 -0.000000267 0.000002787 -0.000000938 33 1 -0.000000575 0.000002287 0.000000115 34 1 -0.000000001 0.000000547 -0.000000287 35 1 -0.000000617 0.000000430 0.000001296 36 1 -0.000000122 0.000000319 0.000000154 37 1 0.000000637 -0.000001178 -0.000000949 38 1 0.000000708 -0.000002027 -0.000000628 39 1 0.000000723 -0.000002946 -0.000000229 40 1 0.000000048 -0.000002221 0.000001085 41 1 0.000000038 -0.000001320 0.000000695 42 1 -0.000000290 0.000001303 -0.000000063 43 1 0.000000045 0.000001323 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000060 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 60 DE= 1.96D-11 DEPred=-6.24D-12 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00249 0.00264 0.00933 0.01045 Eigenvalues --- 0.01295 0.01568 0.01632 0.01685 0.01817 Eigenvalues --- 0.01864 0.01875 0.01960 0.02049 0.02070 Eigenvalues --- 0.02106 0.02145 0.02154 0.02182 0.02197 Eigenvalues --- 0.02209 0.02246 0.02256 0.02336 0.02430 Eigenvalues --- 0.02495 0.02543 0.02580 0.02620 0.02940 Eigenvalues --- 0.03458 0.03493 0.03932 0.05210 0.05625 Eigenvalues --- 0.05948 0.06372 0.06620 0.07415 0.08112 Eigenvalues --- 0.08429 0.09157 0.09778 0.10420 0.12614 Eigenvalues --- 0.13545 0.14979 0.15721 0.15866 0.15976 Eigenvalues --- 0.16001 0.16004 0.16009 0.16018 0.16160 Eigenvalues --- 0.16683 0.16861 0.18068 0.20673 0.20988 Eigenvalues --- 0.21996 0.22534 0.22811 0.22914 0.23719 Eigenvalues --- 0.23914 0.24217 0.24535 0.24791 0.24978 Eigenvalues --- 0.25145 0.25727 0.26228 0.27092 0.28410 Eigenvalues --- 0.29802 0.30442 0.31036 0.31618 0.33002 Eigenvalues --- 0.33312 0.33958 0.34391 0.34780 0.35017 Eigenvalues --- 0.35087 0.35204 0.35312 0.35367 0.35403 Eigenvalues --- 0.35444 0.35528 0.35677 0.35747 0.35974 Eigenvalues --- 0.36116 0.36298 0.37799 0.40164 0.42136 Eigenvalues --- 0.42508 0.44165 0.45074 0.45802 0.46355 Eigenvalues --- 0.46524 0.47788 0.48712 0.49278 0.49576 Eigenvalues --- 0.50854 0.51394 0.51882 0.52383 0.53601 Eigenvalues --- 0.55137 0.55743 0.56995 0.58792 0.61988 Eigenvalues --- 0.64723 0.67713 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.53972123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96939656D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87049 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96165 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 -0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 0.00000 0.00000 -0.00000 -0.00000 2.11828 A25 2.10671 0.00000 0.00000 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D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.367795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606859 5.318261 7.278286 2 9 0 -1.117583 7.949377 3.830040 3 9 0 3.886704 9.618556 3.858116 4 8 0 3.104095 5.630767 4.900756 5 1 0 3.259487 5.388349 3.966179 6 7 0 5.281239 7.428712 0.957481 7 7 0 4.376803 6.028893 2.470967 8 7 0 4.959880 7.077844 3.090260 9 7 0 2.045538 7.545519 8.477222 10 7 0 -0.362118 9.394137 15.463689 11 6 0 4.592432 6.286017 1.193318 12 6 0 5.490415 7.901358 2.173722 13 6 0 4.932940 7.176708 4.541268 14 6 0 3.528693 6.933767 5.059553 15 6 0 2.414510 8.012834 4.918595 16 6 0 1.056040 7.523331 4.579244 17 6 0 0.112351 8.380442 4.146435 18 6 0 0.347020 9.811572 4.260709 19 6 0 1.636160 10.187597 4.203227 20 6 0 2.660910 9.352323 4.356329 21 6 0 3.059361 7.586263 6.291729 22 6 0 2.276087 6.926752 7.357088 23 6 0 0.975949 5.536104 8.857426 24 6 0 1.308897 6.770019 9.345536 25 6 0 0.949588 7.317668 10.667247 26 6 0 0.334629 6.521067 11.642174 27 6 0 -0.006405 7.050537 12.876473 28 6 0 0.270945 8.394691 13.152893 29 6 0 0.890045 9.199503 12.190636 30 6 0 1.225433 8.659665 10.957969 31 6 0 -0.079727 8.948486 14.432996 32 1 0 4.240107 5.626664 0.413481 33 1 0 6.002643 8.815449 2.436781 34 1 0 0.824409 6.471846 4.695403 35 1 0 -0.477000 10.448599 4.576578 36 1 0 3.686068 8.378485 6.689138 37 1 0 0.399334 4.753521 9.328259 38 1 0 0.125930 5.475445 11.443477 39 1 0 -0.481466 6.430891 13.628535 40 1 0 1.103102 10.239280 12.412091 41 1 0 1.704687 9.273136 10.204425 42 1 0 5.314131 8.155690 4.821082 43 1 0 5.575877 6.399878 4.964183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122085 0.000000 3 F 5.948764 5.275400 0.000000 4 O 2.827017 4.934061 4.195478 0.000000 5 H 3.702182 5.073081 4.277819 0.977931 0.000000 6 N 7.609708 7.033322 3.892792 4.849946 4.159666 7 N 5.593560 5.976924 3.879442 2.771672 1.973411 8 N 5.646101 6.184045 2.862958 2.969153 2.552052 9 N 2.567209 5.636021 5.387347 4.192603 5.145538 10 N 9.353633 11.747334 12.360913 11.736828 12.702563 11 C 6.846681 6.505640 4.324930 4.048407 3.204888 12 C 6.914548 6.812586 2.890993 4.276309 3.808563 13 C 4.691259 6.140985 2.742978 2.421536 2.515829 14 C 3.350535 4.912337 2.963059 1.379605 1.912134 15 C 3.671671 3.696574 2.422873 2.479937 2.917020 16 C 3.528535 2.338260 3.594810 2.807080 3.128766 17 C 4.628066 1.341141 3.982688 4.132826 4.346215 18 C 5.557230 2.407968 3.567730 5.048787 5.304160 19 C 5.759104 3.568192 2.346883 4.837983 5.071900 20 C 5.091416 4.064757 1.349692 3.787189 4.027854 21 C 2.868256 4.861957 3.276764 2.400160 3.206097 22 C 1.743937 5.000282 4.699224 2.898058 3.851236 23 C 1.714405 5.956624 7.080396 4.493685 5.400063 24 C 2.543601 6.139983 6.698584 4.927139 5.886536 25 C 3.989321 7.170750 7.764341 6.382785 7.345898 26 C 4.702002 8.073316 9.099628 7.342294 8.292089 27 C 6.078083 9.158634 10.152920 8.677731 9.634431 28 C 6.764620 9.436202 10.048106 9.152255 10.117569 29 C 6.301511 8.688668 8.864900 8.413099 9.369143 30 C 4.985030 7.536684 7.642627 7.028045 7.982732 31 C 8.198352 10.700376 11.314135 10.583364 11.548991 32 H 7.358986 6.765554 5.284469 4.628843 3.693247 33 H 7.415755 7.306770 2.672522 4.961347 4.648546 34 H 2.935008 2.589070 4.469954 2.438556 2.763212 35 H 6.161336 2.685847 4.499675 6.011725 6.319815 36 H 3.746355 5.606571 3.097211 3.329708 4.066619 37 H 2.445289 6.537962 8.108809 5.261946 6.110269 38 H 4.423423 8.101302 9.425842 7.190326 8.107821 39 H 6.776777 9.935842 11.167059 9.469455 10.413585 40 H 7.129246 9.155692 9.016886 9.036732 9.975719 41 H 4.920660 7.095796 6.719833 6.584383 7.511637 42 H 5.275673 6.510889 2.259386 3.356463 3.551140 43 H 4.719966 6.963451 3.799550 2.589452 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618916 6.142594 0.000000 10 N 15.688863 14.233519 13.667136 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422434 12 C 1.321511 2.198775 1.341523 7.192211 14.598073 13 C 3.609480 2.431648 1.454621 4.895390 12.339121 14 C 4.488138 2.870343 2.438682 3.775506 11.377076 15 C 4.924404 3.711805 3.270462 3.608095 10.991664 16 C 5.565827 4.207808 4.201845 4.021670 11.134731 17 C 6.147571 5.150003 5.129407 4.815602 11.372464 18 C 6.398113 5.809560 5.488323 5.079266 11.233161 19 C 5.606506 5.273203 4.685763 5.041349 11.463887 20 C 4.703039 4.188565 3.472960 4.541473 11.511468 21 C 5.780636 4.331198 3.757640 2.409539 9.954888 22 C 7.087868 5.393824 5.042955 1.300279 8.874970 23 C 9.193836 7.252276 7.176968 2.307884 7.766438 24 C 9.304453 7.564458 7.249339 1.377683 6.863678 25 C 10.632736 8.976957 8.576170 2.459519 5.388706 26 C 11.809125 10.034563 9.738490 3.740807 4.831559 27 C 13.044714 11.337144 10.974274 4.879435 3.508943 28 C 13.219842 11.685830 11.179301 5.072689 2.596043 29 C 12.190244 10.801955 10.192244 4.226142 3.509796 30 C 10.861609 9.427688 8.851502 2.840422 4.833351 31 C 14.582153 13.094840 12.552076 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574500 16.182803 33 H 2.152160 3.226364 2.129239 7.332007 14.510183 34 H 5.894997 4.214716 4.477259 4.116562 11.220678 35 H 7.441432 6.893969 6.567404 5.477781 10.938659 36 H 6.024826 4.877568 4.033136 2.565621 9.716589 37 H 10.052839 8.029278 8.069306 3.351046 7.730370 38 H 11.846880 9.943952 9.783200 4.094970 5.635285 39 H 13.955645 12.176030 11.877796 5.845013 3.487529 40 H 12.512562 11.281420 10.571942 4.860837 3.489038 41 H 10.084622 8.801801 8.125696 2.466591 5.652095 42 H 3.931538 3.305282 2.069538 4.942000 12.125124 43 H 4.147164 2.791333 2.085828 5.110501 12.428395 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621133 1.516426 0.000000 15 C 4.647895 4.124068 2.680293 1.557453 0.000000 16 C 5.049902 5.058964 3.892549 2.586947 1.483311 17 C 5.760091 5.748451 4.984270 3.820740 2.455871 18 C 6.313632 5.870173 5.296402 4.363824 2.818295 19 C 5.746427 4.919457 4.477553 3.860361 2.418093 20 C 4.810161 3.856834 3.151131 2.664017 1.473461 21 C 5.480395 4.792419 2.596564 1.471149 1.575847 22 C 6.615743 6.176491 3.879457 2.616818 2.673010 23 C 8.507636 8.405161 6.081001 4.784747 4.870117 24 C 8.801961 8.378540 6.031590 4.829488 4.729141 25 C 10.202448 9.648822 7.308528 6.184286 5.972960 26 C 11.285509 10.869172 8.485116 7.328251 7.194289 27 C 12.578947 12.061832 9.689618 8.579906 8.373450 28 C 12.890042 12.166694 9.868018 8.845867 8.517298 29 C 11.963990 11.098970 8.885355 7.934000 7.524278 30 C 10.598079 9.794288 7.557699 6.563157 6.189211 31 C 14.290098 13.506027 11.229974 10.244082 9.880309 32 H 1.080290 3.136233 4.463326 4.878588 5.415040 33 H 3.151653 1.080343 2.873779 4.066951 4.436022 34 H 5.147537 5.493086 4.171405 2.767514 2.225507 35 H 7.380561 6.918973 6.322497 5.350971 3.796150 36 H 5.950122 4.885928 2.759040 2.183465 2.210291 37 H 9.279434 9.328204 7.024294 5.724353 5.842020 38 H 11.210372 10.981398 8.581500 7.379701 7.365462 39 H 13.431309 13.001476 10.604266 9.474266 9.314091 40 H 12.396152 11.381502 9.273450 8.418416 7.926496 41 H 9.922802 8.983635 6.847480 5.938801 5.480166 42 H 4.144538 2.665385 1.087203 2.176637 2.904775 43 H 3.898660 3.169924 1.093477 2.117804 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092060 4.135608 4.650919 4.581425 3.877633 23 C 4.717873 5.570412 6.309119 6.613156 6.136978 24 C 4.832075 5.572776 6.002642 6.183064 5.778271 25 C 6.092406 6.659687 6.901187 7.105732 6.848075 26 C 7.170073 7.726110 8.081684 8.394961 8.155436 27 C 8.378325 8.831552 9.054260 9.368264 9.219850 28 C 8.653502 9.007865 9.004681 9.229022 9.165617 29 C 7.795537 8.123105 7.972029 8.082804 8.033410 30 C 6.481364 6.907525 6.852138 6.937566 6.791319 31 C 10.020852 10.304024 10.217752 10.446428 10.450521 32 H 5.575770 6.209398 6.889902 6.476482 5.649819 33 H 5.543339 6.148797 6.025367 4.906047 3.891026 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370383 3.695236 2.727876 37 H 5.536809 6.331526 7.160076 7.571320 7.140294 38 H 7.223340 7.854044 8.393035 8.769629 8.466639 39 H 9.243756 9.698638 9.993576 10.365019 10.216805 40 H 8.290482 8.529826 8.197538 8.226316 8.252803 41 H 5.926653 6.327059 6.120534 6.070858 5.926285 42 H 4.311577 5.250160 5.265752 4.247100 2.947458 43 H 4.673249 5.868686 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401154 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307772 7.332209 9.053350 9.469998 10.900767 33 H 5.003442 6.454752 8.788996 8.599183 9.773295 34 H 2.963983 3.065758 4.268608 4.684803 6.032745 35 H 4.862156 5.264421 6.676026 6.282064 6.995293 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931602 3.482909 1.080095 2.212210 2.944575 38 H 6.292939 4.840253 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733544 4.038672 2.675805 2.146680 42 H 2.751551 4.143830 6.478744 6.199408 7.343647 43 H 3.082651 4.110013 6.087921 6.127020 7.400664 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922092 13.243355 13.627503 12.754979 11.378646 33 H 11.051237 12.174184 12.159954 11.019249 9.770192 34 H 6.964190 8.243485 8.690961 7.976399 6.645834 35 H 8.124463 8.980898 8.850488 7.836002 6.842566 36 H 6.262165 7.326726 7.310503 6.225616 4.935251 37 H 2.912492 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602018 9.716933 9.742172 8.658661 7.391401 43 H 8.490049 9.705130 9.958742 9.056299 7.743285 31 32 33 34 35 31 C 0.000000 32 H 15.041353 0.000000 33 H 13.450729 4.167569 0.000000 34 H 10.088208 5.542219 6.116205 0.000000 35 H 9.977832 7.926761 7.016530 4.185971 0.000000 36 H 8.629801 6.874835 4.862098 3.974839 5.106801 37 H 6.624619 9.746138 9.766720 4.959505 7.468624 38 H 4.587105 11.773281 11.261082 6.856909 8.500005 39 H 2.673357 14.056234 13.152382 9.028169 9.903531 40 H 2.673816 13.231919 11.204447 8.591770 7.995986 41 H 4.601124 10.751173 8.889219 6.242711 6.149319 42 H 11.050390 5.193886 2.567922 4.796742 6.233330 43 H 11.319880 4.805313 3.522056 4.759609 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611049 2.251682 0.000000 39 H 8.325665 4.699123 2.460952 0.000000 40 H 6.548776 6.332367 4.958548 4.300514 0.000000 41 H 4.133221 4.785242 4.295367 4.958039 2.483773 42 H 2.487942 7.486296 8.829341 10.683403 8.927347 43 H 3.234460 6.967945 8.516910 10.571819 9.498319 41 42 43 41 H 0.000000 42 H 6.577017 0.000000 43 H 7.120524 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267969 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5496050289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000089 -0.000052 0.000036 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1947 16. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 471. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2348 1830. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000253 -0.000000272 -0.000000911 2 9 -0.000000341 0.000000622 0.000000403 3 9 -0.000000627 0.000001350 0.000000630 4 8 0.000000144 0.000000896 -0.000000810 5 1 0.000000111 0.000001359 -0.000000862 6 7 -0.000000519 0.000002935 -0.000000644 7 7 0.000000066 0.000001849 -0.000000752 8 7 -0.000000490 0.000001896 -0.000000379 9 7 0.000000158 -0.000000586 0.000000083 10 7 0.000000545 -0.000003651 0.000000939 11 6 -0.000000287 0.000002659 -0.000000374 12 6 -0.000000365 0.000002077 -0.000000190 13 6 -0.000000277 0.000001350 -0.000000436 14 6 0.000000128 0.000000747 -0.000000521 15 6 -0.000000227 0.000000781 0.000000420 16 6 -0.000000380 0.000000691 0.000000044 17 6 -0.000000266 0.000000551 0.000000520 18 6 -0.000000594 0.000000859 0.000000958 19 6 -0.000000700 0.000000958 0.000000989 20 6 -0.000000316 0.000001129 0.000000553 21 6 -0.000000053 0.000000348 -0.000000155 22 6 0.000000070 -0.000000192 -0.000000185 23 6 0.000000571 -0.000000889 -0.000000748 24 6 0.000000335 -0.000000997 -0.000000270 25 6 0.000000324 -0.000001581 0.000000024 26 6 0.000000600 -0.000002077 -0.000000357 27 6 0.000000577 -0.000002483 0.000000068 28 6 0.000000469 -0.000002691 0.000000372 29 6 0.000000159 -0.000002152 0.000000803 30 6 0.000000125 -0.000001765 0.000000452 31 6 0.000000253 -0.000003162 0.000000692 32 1 -0.000000182 0.000002787 -0.000000904 33 1 -0.000000561 0.000002351 0.000000148 34 1 0.000000019 0.000000657 -0.000000335 35 1 -0.000000663 0.000000451 0.000001301 36 1 -0.000000099 0.000000355 0.000000190 37 1 0.000000693 -0.000001189 -0.000000909 38 1 0.000000762 -0.000002028 -0.000000610 39 1 0.000000750 -0.000002949 -0.000000209 40 1 0.000000057 -0.000002285 0.000001090 41 1 0.000000033 -0.000001310 0.000000652 42 1 -0.000000355 0.000001323 -0.000000040 43 1 0.000000101 0.000001278 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000064 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 61 DE= -2.46D-11 DEPred=-3.37D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00197 0.00214 0.00309 0.00932 0.01070 Eigenvalues --- 0.01290 0.01564 0.01624 0.01684 0.01817 Eigenvalues --- 0.01861 0.01873 0.01959 0.02051 0.02070 Eigenvalues --- 0.02106 0.02145 0.02153 0.02183 0.02197 Eigenvalues --- 0.02209 0.02239 0.02258 0.02359 0.02431 Eigenvalues --- 0.02495 0.02543 0.02581 0.02619 0.02946 Eigenvalues --- 0.03354 0.03496 0.03942 0.05206 0.05635 Eigenvalues --- 0.05952 0.06375 0.06656 0.07397 0.08074 Eigenvalues --- 0.08407 0.09155 0.10020 0.10349 0.12653 Eigenvalues --- 0.13606 0.15058 0.15726 0.15872 0.15975 Eigenvalues --- 0.16000 0.16004 0.16009 0.16019 0.16161 Eigenvalues --- 0.16684 0.16963 0.18124 0.20628 0.20986 Eigenvalues --- 0.21995 0.22527 0.22808 0.22941 0.23743 Eigenvalues --- 0.23907 0.24221 0.24544 0.24798 0.24979 Eigenvalues --- 0.25142 0.25749 0.26240 0.27095 0.28407 Eigenvalues --- 0.29750 0.30401 0.30974 0.31558 0.33036 Eigenvalues --- 0.33275 0.33748 0.34353 0.34782 0.35012 Eigenvalues --- 0.35070 0.35205 0.35315 0.35366 0.35402 Eigenvalues --- 0.35445 0.35526 0.35683 0.35738 0.35983 Eigenvalues --- 0.36107 0.36317 0.37587 0.40154 0.42136 Eigenvalues --- 0.42506 0.43990 0.45148 0.45793 0.46355 Eigenvalues --- 0.46521 0.47811 0.48775 0.49192 0.49594 Eigenvalues --- 0.51003 0.51278 0.51836 0.52402 0.53561 Eigenvalues --- 0.55053 0.55689 0.56951 0.58753 0.61908 Eigenvalues --- 0.64714 0.67486 1.29818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.83567867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97183212D-03 Quartic linear search produced a step of -0.26176. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 -0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 -0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 -0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 -0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R43 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 -0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 0.00000 1.87048 A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 -0.00000 0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 0.00000 1.88750 A17 1.90353 -0.00000 -0.00000 0.00000 -0.00000 1.90353 A18 1.96165 -0.00000 -0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 -0.00000 0.00000 0.00000 2.00841 A23 2.00107 -0.00000 -0.00000 -0.00000 -0.00000 2.00107 A24 2.11828 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.063442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606834 5.318273 7.278276 2 9 0 -1.117587 7.949378 3.830023 3 9 0 3.886697 9.618557 3.858105 4 8 0 3.104092 5.630771 4.900758 5 1 0 3.259493 5.388348 3.966183 6 7 0 5.281254 7.428700 0.957488 7 7 0 4.376825 6.028880 2.470978 8 7 0 4.959886 7.077843 3.090268 9 7 0 2.045530 7.545524 8.477220 10 7 0 -0.362083 9.394120 15.463708 11 6 0 4.592459 6.285999 1.193329 12 6 0 5.490417 7.901356 2.173728 13 6 0 4.932936 7.176715 4.541274 14 6 0 3.528687 6.933772 5.059553 15 6 0 2.414503 8.012837 4.918587 16 6 0 1.056034 7.523333 4.579233 17 6 0 0.112345 8.380443 4.146422 18 6 0 0.347014 9.811574 4.260696 19 6 0 1.636153 10.187598 4.203216 20 6 0 2.660904 9.352326 4.356320 21 6 0 3.059349 7.586270 6.291725 22 6 0 2.276072 6.926760 7.357083 23 6 0 0.975929 5.536114 8.857418 24 6 0 1.308885 6.770025 9.345533 25 6 0 0.949584 7.317670 10.667247 26 6 0 0.334631 6.521065 11.642175 27 6 0 -0.006395 7.050531 12.876478 28 6 0 0.270959 8.394684 13.152902 29 6 0 0.890053 9.199499 12.190644 30 6 0 1.225433 8.659665 10.957972 31 6 0 -0.079703 8.948474 14.433010 32 1 0 4.240146 5.626636 0.413494 33 1 0 6.002634 8.815455 2.436783 34 1 0 0.824404 6.471847 4.695389 35 1 0 -0.477007 10.448600 4.576565 36 1 0 3.686054 8.378493 6.689136 37 1 0 0.399310 4.753532 9.328249 38 1 0 0.125930 5.475445 11.443476 39 1 0 -0.481452 6.430883 13.628541 40 1 0 1.103114 10.239275 12.412102 41 1 0 1.704683 9.273139 10.204428 42 1 0 5.314120 8.155701 4.821085 43 1 0 5.575875 6.399891 4.964199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948764 5.275397 0.000000 4 O 2.827018 4.934064 4.195478 0.000000 5 H 3.702182 5.073090 4.277819 0.977930 0.000000 6 N 7.609706 7.033330 3.892794 4.849944 4.159663 7 N 5.593561 5.976946 3.879450 2.771673 1.973411 8 N 5.646101 6.184052 2.862960 2.969152 2.552049 9 N 2.567210 5.636031 5.387354 4.192602 5.145538 10 N 9.353633 11.747369 12.360927 11.736826 12.702562 11 C 6.846680 6.505660 4.324937 4.048406 3.204886 12 C 6.914546 6.812587 2.890990 4.276307 3.808560 13 C 4.691261 6.140986 2.742978 2.421537 2.515829 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671666 3.696574 2.422874 2.479937 2.917023 16 C 3.528527 2.338260 3.594808 2.807082 3.128773 17 C 4.628055 1.341141 3.982686 4.132828 4.346223 18 C 5.557219 2.407968 3.567730 5.048789 5.304168 19 C 5.759095 3.568191 2.346883 4.837983 5.071905 20 C 5.091412 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000282 4.699227 2.898057 3.851237 23 C 1.714405 5.956623 7.080399 4.493684 5.400063 24 C 2.543601 6.139991 6.698590 4.927138 5.886535 25 C 3.989321 7.170766 7.764350 6.382784 7.345898 26 C 4.702002 8.073335 9.099636 7.342291 8.292087 27 C 6.078083 9.158658 10.152930 8.677728 9.634429 28 C 6.764620 9.436230 10.048118 9.152253 10.117568 29 C 6.301511 8.688694 8.864914 8.413098 9.369144 30 C 4.985030 7.536705 7.642638 7.028044 7.982733 31 C 8.198352 10.700408 11.314149 10.583361 11.548991 32 H 7.358985 6.765583 5.284478 4.628842 3.693246 33 H 7.415753 7.306761 2.672511 4.961343 4.648542 34 H 2.935002 2.589070 4.469952 2.438557 2.763217 35 H 6.161323 2.685848 4.499675 6.011726 6.319822 36 H 3.746356 5.606570 3.097217 3.329707 4.066619 37 H 2.445289 6.537958 8.108811 5.261946 6.110269 38 H 4.423423 8.101317 9.425848 7.190322 8.107818 39 H 6.776777 9.935867 11.167069 9.469451 10.413583 40 H 7.129246 9.155721 9.016901 9.036731 9.975721 41 H 4.920660 7.095815 6.719845 6.584383 7.511640 42 H 5.275675 6.510886 2.259384 3.356463 3.551139 43 H 4.719971 6.963454 3.799550 2.589455 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618919 6.142593 0.000000 10 N 15.688866 14.233521 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422438 12 C 1.321511 2.198775 1.341523 7.192210 14.598071 13 C 3.609480 2.431648 1.454621 4.895385 12.339111 14 C 4.488138 2.870347 2.438682 3.775506 11.377075 15 C 4.924407 3.711817 3.270465 3.608100 10.991676 16 C 5.565830 4.207823 4.201849 4.021679 11.134752 17 C 6.147579 5.150024 5.129413 4.815610 11.372492 18 C 6.398124 5.809582 5.488331 5.079273 11.233190 19 C 5.606517 5.273222 4.685769 5.041354 11.463910 20 C 4.703045 4.188579 3.472965 4.541479 11.511484 21 C 5.780638 4.331203 3.757641 2.409539 9.954887 22 C 7.087868 5.393827 5.042955 1.300279 8.874970 23 C 9.193834 7.252277 7.176968 2.307883 7.766438 24 C 9.304453 7.564460 7.249338 1.377683 6.863678 25 C 10.632737 8.976958 8.576168 2.459519 5.388706 26 C 11.809124 10.034562 9.738486 3.740806 4.831560 27 C 13.044714 11.337143 10.974270 4.879435 3.508943 28 C 13.219845 11.685832 11.179298 5.072689 2.596043 29 C 12.190248 10.801958 10.192243 4.226142 3.509796 30 C 10.861613 9.427692 8.851502 2.840423 4.833351 31 C 14.582156 13.094842 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129239 7.332003 14.510177 34 H 5.894996 4.214726 4.477260 4.116574 11.220701 35 H 7.441444 6.893991 6.567412 5.477787 10.938694 36 H 6.024828 4.877571 4.033137 2.565619 9.716585 37 H 10.052837 8.029278 8.069305 3.351046 7.730371 38 H 11.846877 9.943949 9.783195 4.094969 5.635285 39 H 13.955644 12.176029 11.877791 5.845013 3.487529 40 H 12.512568 11.281425 10.571941 4.860837 3.489038 41 H 10.084628 8.801807 8.125697 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125114 43 H 4.147165 2.791329 2.085828 5.110492 12.428372 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621131 1.516426 0.000000 15 C 4.647904 4.124067 2.680292 1.557452 0.000000 16 C 5.049914 5.058963 3.892550 2.586948 1.483312 17 C 5.760110 5.748452 4.984271 3.820740 2.455871 18 C 6.313654 5.870176 5.296403 4.363824 2.818295 19 C 5.746446 4.919459 4.477553 3.860360 2.418093 20 C 4.810175 3.856834 3.151130 2.664017 1.473462 21 C 5.480399 4.792418 2.596563 1.471149 1.575847 22 C 6.615745 6.176490 3.879456 2.616818 2.673011 23 C 8.507636 8.405158 6.081001 4.784747 4.870117 24 C 8.801963 8.378538 6.031586 4.829488 4.729145 25 C 10.202451 9.648820 7.308522 6.184285 5.972967 26 C 11.285510 10.869169 8.485109 7.328249 7.194295 27 C 12.578948 12.061829 9.689609 8.579904 8.373458 28 C 12.890046 12.166692 9.868009 8.845866 8.517307 29 C 11.963997 11.098970 8.885348 7.934000 7.524289 30 C 10.598085 9.794288 7.557694 6.563158 6.189220 31 C 14.290102 13.506025 11.229965 10.244081 9.880320 32 H 1.080290 3.136232 4.463326 4.878591 5.415053 33 H 3.151653 1.080343 2.873779 4.066948 4.436015 34 H 5.147543 5.493082 4.171405 2.767515 2.225507 35 H 7.380584 6.918976 6.322496 5.350970 3.796150 36 H 5.950125 4.885928 2.759038 2.183465 2.210291 37 H 9.279433 9.328202 7.024294 5.724353 5.842019 38 H 11.210370 10.981393 8.581492 7.379698 7.365466 39 H 13.431309 13.001472 10.604257 9.474263 9.314098 40 H 12.396160 11.381503 9.273443 8.418416 7.926508 41 H 9.922810 8.983637 6.847475 5.938802 5.480175 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898658 3.169926 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053865 3.626881 2.650190 22 C 3.092061 4.135608 4.650917 4.581424 3.877634 23 C 4.717873 5.570410 6.309116 6.613154 6.136978 24 C 4.832082 5.572782 6.002647 6.183068 5.778276 25 C 6.092417 6.659701 6.901199 7.105742 6.848083 26 C 7.170085 7.726125 8.081697 8.394971 8.155444 27 C 8.378340 8.831571 9.054278 9.368278 9.219861 28 C 8.653520 9.007888 9.004704 9.229040 9.165630 29 C 7.795554 8.123127 7.972051 8.082822 8.033424 30 C 6.481379 6.907543 6.852155 6.937579 6.791331 31 C 10.020871 10.304050 10.217779 10.446449 10.450536 32 H 5.575787 6.209424 6.889931 6.476507 5.649836 33 H 5.543331 6.148788 6.025359 4.906039 3.891017 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385976 4.370380 3.695233 2.727877 37 H 5.536808 6.331522 7.160071 7.571316 7.140294 38 H 7.223349 7.854056 8.393046 8.769637 8.466645 39 H 9.243771 9.698658 9.993595 10.365033 10.216815 40 H 8.290501 8.529850 8.197563 8.226337 8.252818 41 H 5.926668 6.327075 6.120550 6.070872 5.926297 42 H 4.311574 5.250156 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307777 7.332212 9.053351 9.470002 10.900773 33 H 5.003439 6.454749 8.788993 8.599179 9.773290 34 H 2.963985 3.065763 4.268612 4.684813 6.032759 35 H 4.862152 5.264417 6.676021 6.282068 6.995306 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292938 4.840251 2.722843 2.734354 2.162113 39 H 8.228065 6.868844 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199405 7.343642 43 H 3.082648 4.110010 6.087919 6.127012 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627511 12.754989 11.378655 33 H 11.051232 12.174178 12.159949 11.019245 9.770189 34 H 6.964204 8.243502 8.690980 7.976418 6.645850 35 H 8.124477 8.980919 8.850513 7.836026 6.842584 36 H 6.262162 7.326723 7.310500 6.225613 4.935249 37 H 2.912492 4.246261 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716925 9.742164 8.658653 7.391396 43 H 8.490034 9.705113 9.958724 9.056281 7.743271 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088229 5.542229 6.116196 0.000000 35 H 9.977863 7.926792 7.016522 4.185971 0.000000 36 H 8.629797 6.874839 4.862096 3.974842 5.106797 37 H 6.624619 9.746138 9.766717 4.959507 7.468617 38 H 4.587105 11.773281 11.261076 6.856921 8.500016 39 H 2.673357 14.056236 13.152376 9.028186 9.903552 40 H 2.673816 13.231931 11.204443 8.591790 7.996014 41 H 4.601124 10.751184 8.889216 6.242727 6.149336 42 H 11.050381 5.193886 2.567922 4.796740 6.233324 43 H 11.319859 4.805311 3.522060 4.759612 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611046 2.251683 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548773 6.332366 4.958548 4.300514 0.000000 41 H 4.133220 4.785241 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829335 10.683395 8.927340 43 H 3.234455 6.967944 8.516897 10.571802 9.498301 41 42 43 41 H 0.000000 42 H 6.577012 0.000000 43 H 7.120511 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490156028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000025 0.000013 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2970 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2138 1822. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000000220 -0.000000819 2 9 -0.000000324 0.000000641 0.000000418 3 9 -0.000000603 0.000001439 0.000000637 4 8 0.000000187 0.000000945 -0.000000869 5 1 0.000000080 0.000001286 -0.000000897 6 7 -0.000000472 0.000002777 -0.000000294 7 7 -0.000000087 0.000002013 -0.000000816 8 7 -0.000000220 0.000001933 -0.000000421 9 7 0.000000085 -0.000000592 -0.000000126 10 7 0.000000403 -0.000003609 0.000000847 11 6 -0.000000388 0.000002566 -0.000000661 12 6 -0.000000387 0.000002228 -0.000000195 13 6 -0.000000144 0.000001340 -0.000000408 14 6 -0.000000066 0.000000752 -0.000000335 15 6 -0.000000189 0.000000963 0.000000210 16 6 -0.000000135 0.000000728 0.000000083 17 6 -0.000000397 0.000000604 0.000000487 18 6 -0.000000608 0.000000739 0.000000974 19 6 -0.000000509 0.000000995 0.000001004 20 6 -0.000000597 0.000000899 0.000000634 21 6 -0.000000033 0.000000405 -0.000000203 22 6 0.000000176 -0.000000156 -0.000000185 23 6 0.000000523 -0.000000951 -0.000000724 24 6 0.000000357 -0.000001042 -0.000000172 25 6 0.000000357 -0.000001588 0.000000018 26 6 0.000000597 -0.000002075 -0.000000288 27 6 0.000000539 -0.000002692 -0.000000036 28 6 0.000000412 -0.000002698 0.000000375 29 6 0.000000243 -0.000002110 0.000000617 30 6 0.000000174 -0.000001723 0.000000457 31 6 0.000000366 -0.000003118 0.000000946 32 1 -0.000000271 0.000002783 -0.000000916 33 1 -0.000000544 0.000002290 0.000000159 34 1 -0.000000019 0.000000637 -0.000000300 35 1 -0.000000673 0.000000439 0.000001301 36 1 -0.000000166 0.000000310 0.000000187 37 1 0.000000669 -0.000001191 -0.000000895 38 1 0.000000735 -0.000002023 -0.000000614 39 1 0.000000729 -0.000002933 -0.000000195 40 1 0.000000041 -0.000002232 0.000001115 41 1 0.000000030 -0.000001325 0.000000678 42 1 -0.000000289 0.000001295 -0.000000050 43 1 0.000000049 0.000001271 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003609 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000051 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 62 DE= -3.27D-11 DEPred=-1.06D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00137 0.00223 0.00226 0.00923 0.01050 Eigenvalues --- 0.01284 0.01567 0.01624 0.01686 0.01816 Eigenvalues --- 0.01863 0.01880 0.01958 0.02046 0.02067 Eigenvalues --- 0.02108 0.02145 0.02153 0.02182 0.02197 Eigenvalues --- 0.02209 0.02242 0.02255 0.02334 0.02433 Eigenvalues --- 0.02495 0.02543 0.02581 0.02618 0.02927 Eigenvalues --- 0.03309 0.03473 0.03995 0.05189 0.05637 Eigenvalues --- 0.05949 0.06379 0.06560 0.07408 0.08107 Eigenvalues --- 0.08427 0.09144 0.09865 0.10405 0.12772 Eigenvalues --- 0.13567 0.15076 0.15713 0.15864 0.15977 Eigenvalues --- 0.15999 0.16002 0.16008 0.16014 0.16168 Eigenvalues --- 0.16686 0.16860 0.18142 0.20653 0.20964 Eigenvalues --- 0.21997 0.22500 0.22803 0.22921 0.23714 Eigenvalues --- 0.23909 0.24211 0.24556 0.24790 0.24983 Eigenvalues --- 0.25146 0.25706 0.26254 0.27112 0.28452 Eigenvalues --- 0.29833 0.30586 0.30981 0.31597 0.33004 Eigenvalues --- 0.33314 0.33924 0.34368 0.34786 0.35012 Eigenvalues --- 0.35071 0.35197 0.35315 0.35375 0.35406 Eigenvalues --- 0.35445 0.35524 0.35707 0.35778 0.36022 Eigenvalues --- 0.36156 0.36376 0.37598 0.40218 0.42131 Eigenvalues --- 0.42507 0.44017 0.45116 0.45801 0.46305 Eigenvalues --- 0.46508 0.47795 0.48761 0.49191 0.49813 Eigenvalues --- 0.50927 0.51486 0.51806 0.52379 0.53627 Eigenvalues --- 0.55124 0.55681 0.57035 0.58808 0.61852 Eigenvalues --- 0.64747 0.67819 1.29813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.76660496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46122 0.53878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 0.00000 2.74884 R13 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0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.336696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606848 5.318267 7.278282 2 9 0 -1.117583 7.949376 3.830031 3 9 0 3.886704 9.618556 3.858114 4 8 0 3.104094 5.630769 4.900758 5 1 0 3.259491 5.388348 3.966182 6 7 0 5.281240 7.428709 0.957484 7 7 0 4.376811 6.028887 2.470972 8 7 0 4.959882 7.077844 3.090263 9 7 0 2.045537 7.545521 8.477222 10 7 0 -0.362106 9.394130 15.463697 11 6 0 4.592439 6.286011 1.193323 12 6 0 5.490413 7.901358 2.173724 13 6 0 4.932939 7.176710 4.541271 14 6 0 3.528692 6.933769 5.059554 15 6 0 2.414508 8.012835 4.918593 16 6 0 1.056039 7.523332 4.579240 17 6 0 0.112350 8.380442 4.146428 18 6 0 0.347019 9.811572 4.260700 19 6 0 1.636158 10.187597 4.203220 20 6 0 2.660909 9.352324 4.356326 21 6 0 3.059358 7.586266 6.291728 22 6 0 2.276082 6.926755 7.357087 23 6 0 0.975941 5.536108 8.857423 24 6 0 1.308894 6.770022 9.345535 25 6 0 0.949588 7.317668 10.667248 26 6 0 0.334630 6.521066 11.642175 27 6 0 -0.006402 7.050534 12.876475 28 6 0 0.270950 8.394688 13.152897 29 6 0 0.890048 9.199501 12.190640 30 6 0 1.225434 8.659665 10.957971 31 6 0 -0.079719 8.948481 14.433002 32 1 0 4.240118 5.626654 0.413487 33 1 0 6.002637 8.815452 2.436781 34 1 0 0.824407 6.471846 4.695399 35 1 0 -0.477002 10.448600 4.576567 36 1 0 3.686064 8.378488 6.689137 37 1 0 0.399324 4.753526 9.328255 38 1 0 0.125931 5.475445 11.443477 39 1 0 -0.481462 6.430888 13.628537 40 1 0 1.103106 10.239278 12.412096 41 1 0 1.704687 9.273137 10.204428 42 1 0 5.314127 8.155694 4.821083 43 1 0 5.575877 6.399883 4.964189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122080 0.000000 3 F 5.948763 5.275399 0.000000 4 O 2.827017 4.934061 4.195478 0.000000 5 H 3.702181 5.073083 4.277819 0.977930 0.000000 6 N 7.609705 7.033318 3.892791 4.849945 4.159664 7 N 5.593559 5.976930 3.879445 2.771672 1.973410 8 N 5.646100 6.184045 2.862958 2.969152 2.552050 9 N 2.567210 5.636028 5.387349 4.192603 5.145538 10 N 9.353633 11.747350 12.360918 11.736827 12.702562 11 C 6.846679 6.505641 4.324931 4.048405 3.204886 12 C 6.914546 6.812582 2.890990 4.276307 3.808561 13 C 4.691260 6.140984 2.742977 2.421536 2.515829 14 C 3.350535 4.912337 2.963058 1.379605 1.912134 15 C 3.671668 3.696574 2.422874 2.479937 2.917021 16 C 3.528531 2.338260 3.594809 2.807080 3.128769 17 C 4.628061 1.341141 3.982687 4.132826 4.346217 18 C 5.557226 2.407968 3.567730 5.048788 5.304163 19 C 5.759101 3.568192 2.346883 4.837983 5.071901 20 C 5.091414 4.064757 1.349692 3.787189 4.027855 21 C 2.868256 4.861958 3.276764 2.400160 3.206097 22 C 1.743937 5.000284 4.699224 2.898057 3.851236 23 C 1.714405 5.956625 7.080396 4.493684 5.400062 24 C 2.543601 6.139988 6.698586 4.927138 5.886535 25 C 3.989321 7.170759 7.764344 6.382784 7.345898 26 C 4.702002 8.073326 9.099630 7.342293 8.292088 27 C 6.078083 9.158646 10.152923 8.677729 9.634430 28 C 6.764620 9.436215 10.048110 9.152254 10.117568 29 C 6.301511 8.688681 8.864905 8.413099 9.369144 30 C 4.985030 7.536695 7.642631 7.028045 7.982732 31 C 8.198352 10.700391 11.314140 10.583363 11.548991 32 H 7.358983 6.765558 5.284472 4.628841 3.693246 33 H 7.415753 7.306761 2.672515 4.961345 4.648544 34 H 2.935003 2.589070 4.469954 2.438556 2.763215 35 H 6.161332 2.685847 4.499675 6.011726 6.319817 36 H 3.746356 5.606572 3.097212 3.329708 4.066619 37 H 2.445289 6.537961 8.108809 5.261945 6.110269 38 H 4.423423 8.101310 9.425843 7.190324 8.107819 39 H 6.776777 9.935854 11.167062 9.469453 10.413584 40 H 7.129246 9.155707 9.016891 9.036732 9.975720 41 H 4.920660 7.095808 6.719837 6.584383 7.511638 42 H 5.275674 6.510887 2.259383 3.356463 3.551139 43 H 4.719969 6.963451 3.799549 2.589454 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618917 6.142593 0.000000 10 N 15.688864 14.233520 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818456 15.422434 12 C 1.321511 2.198775 1.341523 7.192209 14.598072 13 C 3.609480 2.431648 1.454621 4.895388 12.339118 14 C 4.488137 2.870344 2.438682 3.775506 11.377076 15 C 4.924403 3.711810 3.270463 3.608097 10.991668 16 C 5.565824 4.207813 4.201846 4.021674 11.134739 17 C 6.147568 5.150009 5.129407 4.815608 11.372477 18 C 6.398110 5.809566 5.488324 5.079273 11.233177 19 C 5.606504 5.273209 4.685763 5.041354 11.463900 20 C 4.703037 4.188570 3.472961 4.541476 11.511475 21 C 5.780635 4.331200 3.757640 2.409539 9.954888 22 C 7.087866 5.393825 5.042955 1.300279 8.874970 23 C 9.193833 7.252276 7.176967 2.307883 7.766438 24 C 9.304451 7.564458 7.249338 1.377683 6.863678 25 C 10.632735 8.976957 8.576169 2.459519 5.388706 26 C 11.809123 10.034562 9.738488 3.740807 4.831560 27 C 13.044712 11.337143 10.974272 4.879435 3.508943 28 C 13.219842 11.685830 11.179300 5.072689 2.596043 29 C 12.190245 10.801956 10.192244 4.226142 3.509796 30 C 10.861610 9.427689 8.851502 2.840423 4.833351 31 C 14.582153 13.094841 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574501 16.182804 33 H 2.152160 3.226364 2.129239 7.332005 14.510181 34 H 5.894994 4.214720 4.477259 4.116567 11.220686 35 H 7.441428 6.893975 6.567405 5.477790 10.938679 36 H 6.024825 4.877569 4.033136 2.565621 9.716588 37 H 10.052836 8.029277 8.069305 3.351046 7.730370 38 H 11.846877 9.943949 9.783197 4.094969 5.635285 39 H 13.955643 12.176029 11.877794 5.845013 3.487529 40 H 12.512564 11.281422 10.571942 4.860837 3.489038 41 H 10.084623 8.801804 8.125697 2.466592 5.652095 42 H 3.931538 3.305282 2.069538 4.941998 12.125121 43 H 4.147166 2.791331 2.085828 5.110498 12.428387 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621131 1.516426 0.000000 15 C 4.647897 4.124066 2.680293 1.557453 0.000000 16 C 5.049904 5.058961 3.892549 2.586948 1.483311 17 C 5.760093 5.748447 4.984270 3.820740 2.455871 18 C 6.313634 5.870169 5.296402 4.363824 2.818295 19 C 5.746429 4.919453 4.477553 3.860361 2.418093 20 C 4.810164 3.856831 3.151130 2.664017 1.473462 21 C 5.480395 4.792418 2.596564 1.471149 1.575847 22 C 6.615742 6.176489 3.879457 2.616818 2.673010 23 C 8.507634 8.405158 6.081001 4.784746 4.870116 24 C 8.801960 8.378538 6.031588 4.829488 4.729142 25 C 10.202447 9.648820 7.308526 6.184285 5.972962 26 C 11.285508 10.869170 8.485113 7.328250 7.194291 27 C 12.578945 12.061830 9.689615 8.579905 8.373453 28 C 12.890042 12.166692 9.868015 8.845867 8.517301 29 C 11.963992 11.098970 8.885353 7.934001 7.524282 30 C 10.598080 9.794288 7.557698 6.563158 6.189214 31 C 14.290098 13.506026 11.229972 10.244082 9.880313 32 H 1.080290 3.136232 4.463326 4.878588 5.415044 33 H 3.151653 1.080343 2.873779 4.066949 4.436018 34 H 5.147537 5.493082 4.171405 2.767514 2.225507 35 H 7.380564 6.918969 6.322497 5.350971 3.796151 36 H 5.950122 4.885927 2.759040 2.183465 2.210291 37 H 9.279431 9.328202 7.024294 5.724352 5.842019 38 H 11.210369 10.981395 8.581496 7.379700 7.365463 39 H 13.431307 13.001473 10.604263 9.474265 9.314093 40 H 12.396154 11.381502 9.273448 8.418416 7.926501 41 H 9.922804 8.983635 6.847479 5.938801 5.480169 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898660 3.169926 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626884 2.650190 22 C 3.092061 4.135610 4.650921 4.581427 3.877634 23 C 4.717872 5.570412 6.309120 6.613157 6.136978 24 C 4.832078 5.572781 6.002648 6.183068 5.778274 25 C 6.092410 6.659695 6.901196 7.105739 6.848079 26 C 7.170077 7.726118 8.081693 8.394967 8.155439 27 C 8.378330 8.831561 9.054271 9.368272 9.219855 28 C 8.653509 9.007876 9.004694 9.229033 9.165623 29 C 7.795544 8.123116 7.972043 8.082815 8.033417 30 C 6.481370 6.907535 6.852149 6.937575 6.791325 31 C 10.020859 10.304036 10.217767 10.446439 10.450528 32 H 5.575774 6.209402 6.889906 6.476487 5.649823 33 H 5.543333 6.148789 6.025358 4.906039 3.891019 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385978 4.370384 3.695237 2.727877 37 H 5.536808 6.331525 7.160076 7.571319 7.140294 38 H 7.223343 7.854051 8.393043 8.769635 8.466642 39 H 9.243761 9.698647 9.993587 10.365027 10.216809 40 H 8.290490 8.529838 8.197553 8.226328 8.252810 41 H 5.926660 6.327069 6.120545 6.070868 5.926291 42 H 4.311576 5.250157 5.265750 4.247097 2.947455 43 H 4.673250 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307773 7.332208 9.053348 9.469998 10.900768 33 H 5.003440 6.454750 8.788993 8.599180 9.773292 34 H 2.963984 3.065759 4.268608 4.684806 6.032749 35 H 4.862157 5.264423 6.676028 6.282071 6.995305 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868844 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896751 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199407 7.343645 43 H 3.082650 4.110012 6.087921 6.127018 7.400659 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922090 13.243355 13.627505 12.754981 11.378648 33 H 11.051234 12.174181 12.159951 11.019248 9.770190 34 H 6.964194 8.243490 8.690967 7.976405 6.645839 35 H 8.124475 8.980913 8.850504 7.836019 6.842580 36 H 6.262164 7.326725 7.310503 6.225616 4.935251 37 H 2.912492 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716930 9.742170 8.658658 7.391400 43 H 8.490044 9.705125 9.958736 9.056293 7.743280 31 32 33 34 35 31 C 0.000000 32 H 15.041354 0.000000 33 H 13.450727 4.167569 0.000000 34 H 10.088215 5.542220 6.116200 0.000000 35 H 9.977851 7.926766 7.016521 4.185971 0.000000 36 H 8.629800 6.874835 4.862097 3.974840 5.106803 37 H 6.624619 9.746135 9.766718 4.959504 7.468625 38 H 4.587105 11.773279 11.261079 6.856912 8.500015 39 H 2.673357 14.056232 13.152380 9.028174 9.903545 40 H 2.673816 13.231923 11.204445 8.591777 7.996004 41 H 4.601124 10.751176 8.889217 6.242717 6.149333 42 H 11.050388 5.193886 2.567922 4.796741 6.233328 43 H 11.319874 4.805313 3.522058 4.759610 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611048 2.251683 0.000000 39 H 8.325664 4.699123 2.460952 0.000000 40 H 6.548776 6.332366 4.958548 4.300514 0.000000 41 H 4.133221 4.785241 4.295367 4.958039 2.483773 42 H 2.487942 7.486296 8.829338 10.683401 8.927345 43 H 3.234458 6.967945 8.516905 10.571813 9.498313 41 42 43 41 H 0.000000 42 H 6.577016 0.000000 43 H 7.120520 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267967 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5495014422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000015 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3279 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2872 555. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000000246 -0.000000807 2 9 -0.000000293 0.000000642 0.000000410 3 9 -0.000000598 0.000001430 0.000000611 4 8 0.000000203 0.000000921 -0.000000827 5 1 0.000000089 0.000001292 -0.000000907 6 7 -0.000000437 0.000002775 -0.000000301 7 7 -0.000000050 0.000001992 -0.000000851 8 7 -0.000000267 0.000001962 -0.000000427 9 7 0.000000137 -0.000000609 -0.000000063 10 7 0.000000480 -0.000003637 0.000000927 11 6 -0.000000260 0.000002472 -0.000000614 12 6 -0.000000509 0.000002292 -0.000000221 13 6 -0.000000172 0.000001315 -0.000000424 14 6 -0.000000110 0.000000810 -0.000000336 15 6 -0.000000150 0.000000861 0.000000234 16 6 -0.000000226 0.000000764 0.000000040 17 6 -0.000000393 0.000000576 0.000000475 18 6 -0.000000537 0.000000826 0.000000988 19 6 -0.000000630 0.000000897 0.000001013 20 6 -0.000000551 0.000001022 0.000000639 21 6 -0.000000022 0.000000413 -0.000000171 22 6 0.000000136 -0.000000127 -0.000000200 23 6 0.000000496 -0.000000921 -0.000000744 24 6 0.000000350 -0.000001062 -0.000000202 25 6 0.000000335 -0.000001586 -0.000000007 26 6 0.000000566 -0.000002081 -0.000000268 27 6 0.000000582 -0.000002523 0.000000040 28 6 0.000000410 -0.000002676 0.000000471 29 6 0.000000181 -0.000002190 0.000000747 30 6 0.000000148 -0.000001691 0.000000475 31 6 0.000000383 -0.000003200 0.000000642 32 1 -0.000000205 0.000002751 -0.000000917 33 1 -0.000000586 0.000002312 0.000000157 34 1 -0.000000009 0.000000602 -0.000000318 35 1 -0.000000660 0.000000436 0.000001310 36 1 -0.000000140 0.000000307 0.000000191 37 1 0.000000665 -0.000001183 -0.000000899 38 1 0.000000733 -0.000002033 -0.000000623 39 1 0.000000766 -0.000002940 -0.000000219 40 1 0.000000052 -0.000002259 0.000001095 41 1 0.000000020 -0.000001317 0.000000656 42 1 -0.000000298 0.000001323 -0.000000039 43 1 0.000000053 0.000001288 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000055 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 63 DE= 1.86D-11 DEPred=-9.34D-12 R=-2.00D+00 Trust test=-2.00D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00166 0.00207 0.00331 0.00915 0.01050 Eigenvalues --- 0.01285 0.01564 0.01624 0.01683 0.01818 Eigenvalues --- 0.01847 0.01870 0.01959 0.02057 0.02068 Eigenvalues --- 0.02108 0.02145 0.02153 0.02182 0.02197 Eigenvalues --- 0.02209 0.02242 0.02257 0.02351 0.02446 Eigenvalues --- 0.02494 0.02544 0.02581 0.02620 0.02944 Eigenvalues --- 0.03335 0.03516 0.04002 0.05221 0.05635 Eigenvalues --- 0.05953 0.06382 0.06677 0.07416 0.08076 Eigenvalues --- 0.08414 0.09158 0.10001 0.10341 0.12631 Eigenvalues --- 0.13605 0.15242 0.15718 0.15872 0.15976 Eigenvalues --- 0.16000 0.16003 0.16009 0.16023 0.16176 Eigenvalues --- 0.16705 0.16970 0.18139 0.20648 0.20983 Eigenvalues --- 0.21990 0.22525 0.22846 0.22939 0.23731 Eigenvalues --- 0.23927 0.24269 0.24548 0.24804 0.24979 Eigenvalues --- 0.25131 0.25702 0.26253 0.27053 0.28469 Eigenvalues --- 0.29775 0.30507 0.30973 0.31552 0.33053 Eigenvalues --- 0.33264 0.33665 0.34356 0.34806 0.35014 Eigenvalues --- 0.35085 0.35213 0.35320 0.35376 0.35403 Eigenvalues --- 0.35446 0.35527 0.35692 0.35765 0.35986 Eigenvalues --- 0.36116 0.36394 0.37562 0.40289 0.42178 Eigenvalues --- 0.42507 0.43907 0.45162 0.45799 0.46355 Eigenvalues --- 0.46530 0.47769 0.48743 0.49327 0.49586 Eigenvalues --- 0.50966 0.51433 0.51856 0.52401 0.53587 Eigenvalues --- 0.55122 0.55778 0.57018 0.58800 0.61917 Eigenvalues --- 0.64787 0.67448 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.86536273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65524577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 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0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.797957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606796 5.318292 7.278262 2 9 0 -1.117593 7.949375 3.829992 3 9 0 3.886687 9.618562 3.858095 4 8 0 3.104086 5.630778 4.900759 5 1 0 3.259503 5.388348 3.966189 6 7 0 5.281275 7.428684 0.957500 7 7 0 4.376860 6.028861 2.470994 8 7 0 4.959895 7.077841 3.090279 9 7 0 2.045517 7.545531 8.477218 10 7 0 -0.362034 9.394098 15.463735 11 6 0 4.592501 6.285972 1.193345 12 6 0 5.490418 7.901356 2.173736 13 6 0 4.932929 7.176725 4.541285 14 6 0 3.528677 6.933780 5.059553 15 6 0 2.414492 8.012842 4.918577 16 6 0 1.056026 7.523335 4.579214 17 6 0 0.112337 8.380443 4.146398 18 6 0 0.347002 9.811574 4.260673 19 6 0 1.636141 10.187600 4.203198 20 6 0 2.660893 9.352330 4.356308 21 6 0 3.059330 7.586281 6.291720 22 6 0 2.276050 6.926771 7.357076 23 6 0 0.975898 5.536129 8.857407 24 6 0 1.308869 6.770033 9.345528 25 6 0 0.949580 7.317672 10.667249 26 6 0 0.334632 6.521064 11.642177 27 6 0 -0.006381 7.050524 12.876486 28 6 0 0.270981 8.394673 13.152916 29 6 0 0.890071 9.199492 12.190657 30 6 0 1.225437 8.659664 10.957980 31 6 0 -0.079666 8.948457 14.433031 32 1 0 4.240209 5.626595 0.413512 33 1 0 6.002614 8.815468 2.436788 34 1 0 0.824398 6.471848 4.695368 35 1 0 -0.477021 10.448600 4.576538 36 1 0 3.686030 8.378506 6.689132 37 1 0 0.399272 4.753550 9.328235 38 1 0 0.125926 5.475445 11.443474 39 1 0 -0.481434 6.430873 13.628550 40 1 0 1.103138 10.239266 12.412120 41 1 0 1.704683 9.273140 10.204435 42 1 0 5.314106 8.155715 4.821091 43 1 0 5.575868 6.399907 4.964221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122056 0.000000 3 F 5.948762 5.275395 0.000000 4 O 2.827020 4.934065 4.195478 0.000000 5 H 3.702185 5.073103 4.277822 0.977930 0.000000 6 N 7.609704 7.033338 3.892800 4.849940 4.159657 7 N 5.593567 5.976978 3.879469 2.771675 1.973411 8 N 5.646103 6.184060 2.862967 2.969151 2.552046 9 N 2.567209 5.636050 5.387361 4.192601 5.145540 10 N 9.353633 11.747427 12.360942 11.736823 12.702564 11 C 6.846682 6.505689 4.324954 4.048404 3.204883 12 C 6.914544 6.812583 2.890988 4.276302 3.808553 13 C 4.691266 6.140988 2.742980 2.421537 2.515826 14 C 3.350537 4.912339 2.963060 1.379605 1.912135 15 C 3.671660 3.696575 2.422874 2.479937 2.917029 16 C 3.528515 2.338260 3.594807 2.807082 3.128783 17 C 4.628039 1.341141 3.982685 4.132829 4.346235 18 C 5.557203 2.407968 3.567729 5.048790 5.304179 19 C 5.759083 3.568191 2.346883 4.837983 5.071913 20 C 5.091405 4.064756 1.349692 3.787189 4.027864 21 C 2.868256 4.861956 3.276770 2.400160 3.206100 22 C 1.743937 5.000285 4.699230 2.898057 3.851239 23 C 1.714405 5.956623 7.080401 4.493685 5.400065 24 C 2.543601 6.140008 6.698596 4.927137 5.886537 25 C 3.989321 7.170797 7.764359 6.382782 7.345899 26 C 4.702002 8.073367 9.099644 7.342289 8.292087 27 C 6.078082 9.158699 10.152940 8.677725 9.634429 28 C 6.764620 9.436277 10.048131 9.152251 10.117569 29 C 6.301511 8.688741 8.864927 8.413097 9.369147 30 C 4.985030 7.536743 7.642650 7.028044 7.982736 31 C 8.198352 10.700462 11.314163 10.583359 11.548992 32 H 7.358988 6.765625 5.284499 4.628842 3.693245 33 H 7.415748 7.306742 2.672493 4.961337 4.648535 34 H 2.934992 2.589070 4.469950 2.438558 2.763225 35 H 6.161304 2.685849 4.499675 6.011726 6.319833 36 H 3.746358 5.606570 3.097221 3.329707 4.066619 37 H 2.445289 6.537955 8.108813 5.261947 6.110272 38 H 4.423422 8.101344 9.425854 7.190319 8.107816 39 H 6.776777 9.935908 11.167078 9.469448 10.413582 40 H 7.129247 9.155772 9.016916 9.036731 9.975724 41 H 4.920660 7.095852 6.719858 6.584384 7.511644 42 H 5.275680 6.510883 2.259382 3.356463 3.551137 43 H 4.719980 6.963458 3.799551 2.589459 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618925 6.142592 0.000000 10 N 15.688870 14.233526 13.667127 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818466 15.422447 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431647 1.454621 4.895378 12.339096 14 C 4.488136 2.870354 2.438683 3.775505 11.377073 15 C 4.924411 3.711837 3.270470 3.608108 10.991693 16 C 5.565834 4.207848 4.201855 4.021693 11.134785 17 C 6.147588 5.150056 5.129423 4.815627 11.372538 18 C 6.398138 5.809615 5.488342 5.079287 11.233237 19 C 5.606530 5.273252 4.685780 5.041365 11.463945 20 C 4.703054 4.188604 3.472973 4.541488 11.511506 21 C 5.780639 4.331211 3.757643 2.409538 9.954887 22 C 7.087868 5.393834 5.042955 1.300279 8.874971 23 C 9.193833 7.252282 7.176968 2.307883 7.766438 24 C 9.304454 7.564465 7.249336 1.377683 6.863678 25 C 10.632739 8.976963 8.576165 2.459519 5.388706 26 C 11.809123 10.034564 9.738481 3.740806 4.831560 27 C 13.044714 11.337146 10.974265 4.879435 3.508943 28 C 13.219847 11.685836 11.179294 5.072689 2.596043 29 C 12.190253 10.801966 10.192240 4.226142 3.509796 30 C 10.861618 9.427700 8.851500 2.840423 4.833351 31 C 14.582159 13.094847 12.552067 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574516 16.182828 33 H 2.152160 3.226364 2.129239 7.331994 14.510165 34 H 5.894994 4.214744 4.477262 4.116590 11.220735 35 H 7.441459 6.894025 6.567422 5.477802 10.938750 36 H 6.024830 4.877578 4.033138 2.565615 9.716578 37 H 10.052836 8.029283 8.069306 3.351046 7.730370 38 H 11.846874 9.943948 9.783189 4.094968 5.635285 39 H 13.955643 12.176029 11.877785 5.845012 3.487529 40 H 12.512575 11.281434 10.571939 4.860838 3.489038 41 H 10.084634 8.801817 8.125697 2.466593 5.652095 42 H 3.931538 3.305283 2.069538 4.941989 12.125098 43 H 4.147166 2.791322 2.085827 5.110476 12.428340 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061889 3.621128 1.516426 0.000000 15 C 4.647920 4.124063 2.680292 1.557452 0.000000 16 C 5.049934 5.058958 3.892551 2.586949 1.483312 17 C 5.760139 5.748449 4.984273 3.820741 2.455872 18 C 6.313686 5.870175 5.296404 4.363824 2.818295 19 C 5.746476 4.919459 4.477553 3.860360 2.418092 20 C 4.810197 3.856832 3.151131 2.664017 1.473462 21 C 5.480406 4.792416 2.596562 1.471149 1.575846 22 C 6.615750 6.176487 3.879454 2.616818 2.673012 23 C 8.507639 8.405156 6.081000 4.784747 4.870117 24 C 8.801968 8.378535 6.031581 4.829487 4.729151 25 C 10.202457 9.648816 7.308513 6.184284 5.972977 26 C 11.285513 10.869163 8.485099 7.328247 7.194304 27 C 12.578953 12.061823 9.689597 8.579902 8.373470 28 C 12.890054 12.166687 9.867996 8.845865 8.517322 29 C 11.964007 11.098966 8.885336 7.933999 7.524304 30 C 10.598095 9.794285 7.557683 6.563157 6.189234 31 C 14.290111 13.506020 11.229951 10.244079 9.880336 32 H 1.080290 3.136232 4.463325 4.878596 5.415074 33 H 3.151653 1.080343 2.873780 4.066940 4.436001 34 H 5.147555 5.493074 4.171406 2.767515 2.225507 35 H 7.380618 6.918976 6.322497 5.350970 3.796150 36 H 5.950132 4.885927 2.759037 2.183466 2.210291 37 H 9.279435 9.328199 7.024294 5.724354 5.842018 38 H 11.210370 10.981387 8.581483 7.379696 7.365473 39 H 13.431312 13.001465 10.604245 9.474261 9.314110 40 H 12.396173 11.381500 9.273430 8.418416 7.926525 41 H 9.922823 8.983635 6.847466 5.938802 5.480189 42 H 4.144539 2.665384 1.087203 2.176636 2.904768 43 H 3.898654 3.169930 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636260 3.730665 4.053863 3.626879 2.650189 22 C 3.092065 4.135609 4.650917 4.581423 3.877635 23 C 4.717874 5.570409 6.309113 6.613151 6.136978 24 C 4.832095 5.572796 6.002659 6.183076 5.778283 25 C 6.092437 6.659726 6.901222 7.105758 6.848095 26 C 7.170105 7.726150 8.081721 8.394988 8.155455 27 C 8.378364 8.831603 9.054309 9.368300 9.219876 28 C 8.653548 9.007926 9.004742 9.229068 9.165648 29 C 7.795583 8.123165 7.972090 8.082851 8.033443 30 C 6.481404 6.907575 6.852187 6.937603 6.791347 31 C 10.020902 10.304093 10.217822 10.446481 10.450557 32 H 5.575815 6.209464 6.889975 6.476547 5.649866 33 H 5.543314 6.148770 6.025340 4.906020 3.891000 34 H 1.082944 2.109770 3.401564 3.835097 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385976 4.370378 3.695231 2.727877 37 H 5.536807 6.331518 7.160065 7.571311 7.140292 38 H 7.223365 7.854076 8.393064 8.769649 8.466653 39 H 9.243794 9.698690 9.993626 10.365056 10.216830 40 H 8.290532 8.529892 8.197607 8.226370 8.252840 41 H 5.926693 6.327107 6.120582 6.070896 5.926314 42 H 4.311572 5.250153 5.265743 4.247090 2.947448 43 H 4.673253 5.868690 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307787 7.332220 9.053356 9.470011 10.900784 33 H 5.003431 6.454741 8.788986 8.599171 9.773281 34 H 2.963987 3.065769 4.268617 4.684829 6.032781 35 H 4.862149 5.264415 6.676015 6.282079 6.995331 36 H 1.085500 2.131133 4.486128 3.910821 4.943575 37 H 4.931601 3.482909 1.080095 2.212209 2.944574 38 H 6.292937 4.840251 2.722844 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471007 3.733545 4.038671 2.675805 2.146679 42 H 2.751548 4.143827 6.478744 6.199400 7.343633 43 H 3.082645 4.110005 6.087917 6.127000 7.400632 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922102 13.243369 13.627525 12.755006 11.378671 33 H 11.051221 12.174167 12.159937 11.019235 9.770179 34 H 6.964226 8.243528 8.691009 7.976448 6.645877 35 H 8.124504 8.980955 8.850558 7.836072 6.842620 36 H 6.262157 7.326717 7.310494 6.225607 4.935243 37 H 2.912492 4.246261 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602003 9.716914 9.742151 8.658641 7.391385 43 H 8.490013 9.705089 9.958696 9.056254 7.743248 31 32 33 34 35 31 C 0.000000 32 H 15.041376 0.000000 33 H 13.450712 4.167569 0.000000 34 H 10.088261 5.542247 6.116180 0.000000 35 H 9.977915 7.926839 7.016504 4.185972 0.000000 36 H 8.629791 6.874848 4.862091 3.974844 5.106794 37 H 6.624619 9.746142 9.766711 4.959510 7.468608 38 H 4.587105 11.773284 11.261066 6.856939 8.500036 39 H 2.673357 14.056244 13.152365 9.028212 9.903588 40 H 2.673816 13.231951 11.204433 8.591821 7.996066 41 H 4.601125 10.751202 8.889208 6.242753 6.149371 42 H 11.050366 5.193887 2.567921 4.796738 6.233320 43 H 11.319829 4.805305 3.522068 4.759615 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611041 2.251685 0.000000 39 H 8.325656 4.699124 2.460952 0.000000 40 H 6.548767 6.332365 4.958548 4.300514 0.000000 41 H 4.133214 4.785240 4.295367 4.958039 2.483773 42 H 2.487939 7.486298 8.829326 10.683383 8.927326 43 H 3.234448 6.967944 8.516878 10.571776 9.498273 41 42 43 41 H 0.000000 42 H 6.577002 0.000000 43 H 7.120490 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267947 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5479203536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000050 0.000026 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2827 1413. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2696 2496. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000000286 -0.000000826 2 9 -0.000000174 0.000000663 0.000000458 3 9 -0.000000480 0.000001391 0.000000581 4 8 0.000000166 0.000000869 -0.000000855 5 1 0.000000074 0.000001314 -0.000000877 6 7 -0.000000470 0.000002808 -0.000000353 7 7 -0.000000104 0.000002080 -0.000000651 8 7 -0.000000361 0.000001816 -0.000000553 9 7 0.000000043 -0.000000549 0.000000047 10 7 0.000000397 -0.000003601 0.000000841 11 6 -0.000000413 0.000002616 -0.000000663 12 6 -0.000000291 0.000002217 -0.000000062 13 6 -0.000000012 0.000001349 -0.000000481 14 6 -0.000000014 0.000000661 -0.000000373 15 6 -0.000000081 0.000000977 0.000000186 16 6 -0.000000202 0.000000623 0.000000063 17 6 -0.000000638 0.000000842 0.000000406 18 6 -0.000000453 0.000000680 0.000000986 19 6 -0.000000609 0.000000762 0.000001064 20 6 -0.000000745 0.000001235 0.000000570 21 6 -0.000000062 0.000000391 -0.000000131 22 6 0.000000126 -0.000000198 -0.000000188 23 6 0.000000552 -0.000000905 -0.000000618 24 6 0.000000347 -0.000001071 -0.000000312 25 6 0.000000384 -0.000001612 0.000000004 26 6 0.000000589 -0.000002066 -0.000000271 27 6 0.000000541 -0.000002815 -0.000000098 28 6 0.000000417 -0.000002692 0.000000372 29 6 0.000000273 -0.000002076 0.000000546 30 6 0.000000205 -0.000001713 0.000000452 31 6 0.000000340 -0.000003084 0.000001000 32 1 -0.000000291 0.000002794 -0.000000923 33 1 -0.000000547 0.000002285 0.000000128 34 1 -0.000000029 0.000000538 -0.000000278 35 1 -0.000000669 0.000000437 0.000001295 36 1 -0.000000128 0.000000353 0.000000185 37 1 0.000000691 -0.000001174 -0.000000944 38 1 0.000000720 -0.000002007 -0.000000609 39 1 0.000000728 -0.000002940 -0.000000185 40 1 0.000000030 -0.000002203 0.000001115 41 1 0.000000005 -0.000001321 0.000000706 42 1 -0.000000264 0.000001320 -0.000000040 43 1 0.000000001 0.000001294 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003601 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000091 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 64 DE= 2.50D-11 DEPred=-1.80D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00111 0.00209 0.00217 0.00920 0.01042 Eigenvalues --- 0.01285 0.01576 0.01622 0.01686 0.01816 Eigenvalues --- 0.01860 0.01880 0.01957 0.02046 0.02065 Eigenvalues --- 0.02110 0.02145 0.02152 0.02182 0.02197 Eigenvalues --- 0.02209 0.02243 0.02257 0.02343 0.02453 Eigenvalues --- 0.02496 0.02543 0.02581 0.02619 0.02936 Eigenvalues --- 0.03275 0.03470 0.04120 0.05194 0.05633 Eigenvalues --- 0.05950 0.06392 0.06561 0.07480 0.08097 Eigenvalues --- 0.08454 0.09141 0.09910 0.10392 0.12813 Eigenvalues --- 0.13552 0.15150 0.15718 0.15867 0.15976 Eigenvalues --- 0.15997 0.16002 0.16008 0.16020 0.16175 Eigenvalues --- 0.16700 0.16889 0.18153 0.20667 0.20946 Eigenvalues --- 0.21999 0.22542 0.22835 0.22914 0.23752 Eigenvalues --- 0.23908 0.24230 0.24558 0.24799 0.24983 Eigenvalues --- 0.25148 0.25709 0.26281 0.27224 0.28523 Eigenvalues --- 0.29904 0.30543 0.31192 0.31664 0.33013 Eigenvalues --- 0.33339 0.34047 0.34456 0.34821 0.35013 Eigenvalues --- 0.35099 0.35221 0.35319 0.35384 0.35412 Eigenvalues --- 0.35446 0.35523 0.35686 0.35779 0.36009 Eigenvalues --- 0.36183 0.36417 0.37636 0.40480 0.42183 Eigenvalues --- 0.42507 0.44212 0.45094 0.45798 0.46295 Eigenvalues --- 0.46519 0.47825 0.48721 0.49444 0.49663 Eigenvalues --- 0.50914 0.51619 0.51951 0.52478 0.53867 Eigenvalues --- 0.55323 0.55995 0.57280 0.59050 0.62051 Eigenvalues --- 0.64807 0.68218 1.29802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.73210910D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35575 0.64425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 -0.00000 0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 -0.00000 0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 -0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 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-0.00104 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.451688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606829 5.318276 7.278274 2 9 0 -1.117589 7.949377 3.830022 3 9 0 3.886694 9.618558 3.858101 4 8 0 3.104092 5.630772 4.900758 5 1 0 3.259496 5.388348 3.966184 6 7 0 5.281256 7.428697 0.957489 7 7 0 4.376832 6.028876 2.470980 8 7 0 4.959888 7.077842 3.090269 9 7 0 2.045530 7.545525 8.477220 10 7 0 -0.362080 9.394118 15.463710 11 6 0 4.592466 6.285994 1.193331 12 6 0 5.490416 7.901356 2.173728 13 6 0 4.932935 7.176717 4.541275 14 6 0 3.528686 6.933774 5.059553 15 6 0 2.414502 8.012838 4.918586 16 6 0 1.056033 7.523333 4.579231 17 6 0 0.112343 8.380443 4.146421 18 6 0 0.347011 9.811574 4.260696 19 6 0 1.636150 10.187598 4.203215 20 6 0 2.660901 9.352327 4.356318 21 6 0 3.059347 7.586272 6.291724 22 6 0 2.276070 6.926761 7.357082 23 6 0 0.975925 5.536116 8.857416 24 6 0 1.308885 6.770026 9.345532 25 6 0 0.949585 7.317670 10.667247 26 6 0 0.334629 6.521066 11.642174 27 6 0 -0.006396 7.050531 12.876478 28 6 0 0.270961 8.394682 13.152903 29 6 0 0.890058 9.199497 12.190646 30 6 0 1.225437 8.659664 10.957974 31 6 0 -0.079700 8.948472 14.433012 32 1 0 4.240156 5.626628 0.413497 33 1 0 6.002629 8.815457 2.436782 34 1 0 0.824403 6.471847 4.695386 35 1 0 -0.477010 10.448599 4.576566 36 1 0 3.686051 8.378496 6.689135 37 1 0 0.399305 4.753535 9.328247 38 1 0 0.125925 5.475446 11.443474 39 1 0 -0.481455 6.430883 13.628540 40 1 0 1.103122 10.239272 12.412106 41 1 0 1.704689 9.273137 10.204431 42 1 0 5.314117 8.155705 4.821085 43 1 0 5.575874 6.399895 4.964202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948764 5.275396 0.000000 4 O 2.827018 4.934065 4.195478 0.000000 5 H 3.702183 5.073094 4.277819 0.977930 0.000000 6 N 7.609705 7.033333 3.892794 4.849943 4.159661 7 N 5.593562 5.976954 3.879453 2.771673 1.973410 8 N 5.646101 6.184055 2.862961 2.969152 2.552048 9 N 2.567210 5.636033 5.387357 4.192602 5.145539 10 N 9.353633 11.747373 12.360931 11.736826 12.702563 11 C 6.846680 6.505667 4.324939 4.048405 3.204885 12 C 6.914546 6.812588 2.890990 4.276306 3.808558 13 C 4.691263 6.140987 2.742979 2.421537 2.515828 14 C 3.350536 4.912339 2.963060 1.379605 1.912135 15 C 3.671664 3.696575 2.422874 2.479937 2.917024 16 C 3.528524 2.338260 3.594808 2.807082 3.128776 17 C 4.628050 1.341141 3.982685 4.132829 4.346227 18 C 5.557215 2.407968 3.567730 5.048789 5.304171 19 C 5.759092 3.568191 2.346883 4.837983 5.071907 20 C 5.091410 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861956 3.276769 2.400160 3.206098 22 C 1.743937 5.000282 4.699229 2.898057 3.851237 23 C 1.714405 5.956620 7.080400 4.493684 5.400063 24 C 2.543601 6.139991 6.698592 4.927138 5.886536 25 C 3.989321 7.170768 7.764353 6.382783 7.345898 26 C 4.702002 8.073334 9.099638 7.342291 8.292088 27 C 6.078083 9.158659 10.152932 8.677728 9.634430 28 C 6.764620 9.436233 10.048122 9.152253 10.117569 29 C 6.301511 8.688699 8.864917 8.413098 9.369145 30 C 4.985030 7.536709 7.642642 7.028044 7.982734 31 C 8.198352 10.700412 11.314152 10.583361 11.548991 32 H 7.358985 6.765592 5.284481 4.628841 3.693245 33 H 7.415752 7.306759 2.672508 4.961342 4.648540 34 H 2.935000 2.589070 4.469951 2.438558 2.763220 35 H 6.161317 2.685849 4.499675 6.011726 6.319825 36 H 3.746357 5.606570 3.097219 3.329708 4.066619 37 H 2.445289 6.537955 8.108812 5.261946 6.110270 38 H 4.423423 8.101315 9.425850 7.190322 8.107818 39 H 6.776777 9.935866 11.167071 9.469451 10.413583 40 H 7.129247 9.155728 9.016904 9.036731 9.975721 41 H 4.920660 7.095822 6.719849 6.584383 7.511640 42 H 5.275677 6.510885 2.259384 3.356463 3.551139 43 H 4.719973 6.963456 3.799550 2.589456 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618920 6.142593 0.000000 10 N 15.688867 14.233522 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192209 14.598071 13 C 3.609480 2.431648 1.454621 4.895384 12.339110 14 C 4.488137 2.870348 2.438682 3.775505 11.377075 15 C 4.924408 3.711821 3.270467 3.608101 10.991678 16 C 5.565832 4.207829 4.201851 4.021680 11.134755 17 C 6.147582 5.150032 5.129417 4.815611 11.372495 18 C 6.398129 5.809590 5.488335 5.079273 11.233192 19 C 5.606520 5.273229 4.685772 5.041355 11.463912 20 C 4.703047 4.188584 3.472967 4.541481 11.511486 21 C 5.780638 4.331204 3.757642 2.409539 9.954888 22 C 7.087868 5.393828 5.042955 1.300279 8.874971 23 C 9.193834 7.252278 7.176968 2.307883 7.766438 24 C 9.304453 7.564461 7.249337 1.377683 6.863678 25 C 10.632737 8.976959 8.576167 2.459519 5.388706 26 C 11.809124 10.034563 9.738486 3.740807 4.831560 27 C 13.044714 11.337144 10.974270 4.879435 3.508943 28 C 13.219845 11.685833 11.179298 5.072689 2.596043 29 C 12.190249 10.801960 10.192242 4.226142 3.509797 30 C 10.861614 9.427693 8.851501 2.840423 4.833351 31 C 14.582157 13.094843 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.332002 14.510176 34 H 5.894995 4.214730 4.477261 4.116576 11.220705 35 H 7.441449 6.893999 6.567415 5.477787 10.938695 36 H 6.024829 4.877573 4.033137 2.565618 9.716585 37 H 10.052837 8.029279 8.069305 3.351046 7.730371 38 H 11.846877 9.943949 9.783195 4.094969 5.635285 39 H 13.955644 12.176029 11.877791 5.845013 3.487529 40 H 12.512569 11.281427 10.571941 4.860837 3.489038 41 H 10.084628 8.801809 8.125697 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125112 43 H 4.147166 2.791328 2.085828 5.110489 12.428368 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647907 4.124067 2.680292 1.557452 0.000000 16 C 5.049919 5.058963 3.892551 2.586949 1.483312 17 C 5.760117 5.748453 4.984272 3.820741 2.455872 18 C 6.313662 5.870177 5.296404 4.363824 2.818295 19 C 5.746452 4.919460 4.477553 3.860360 2.418092 20 C 4.810179 3.856834 3.151130 2.664017 1.473462 21 C 5.480400 4.792418 2.596563 1.471149 1.575846 22 C 6.615746 6.176489 3.879456 2.616818 2.673011 23 C 8.507636 8.405158 6.081001 4.784747 4.870116 24 C 8.801964 8.378538 6.031585 4.829488 4.729146 25 C 10.202451 9.648819 7.308521 6.184285 5.972968 26 C 11.285510 10.869168 8.485108 7.328249 7.194295 27 C 12.578949 12.061828 9.689609 8.579904 8.373459 28 C 12.890048 12.166691 9.868008 8.845866 8.517309 29 C 11.963998 11.098970 8.885346 7.934000 7.524291 30 C 10.598087 9.794288 7.557692 6.563157 6.189222 31 C 14.290104 13.506025 11.229964 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415057 33 H 3.151653 1.080343 2.873779 4.066946 4.436013 34 H 5.147545 5.493080 4.171405 2.767515 2.225507 35 H 7.380592 6.918978 6.322497 5.350970 3.796150 36 H 5.950127 4.885929 2.759038 2.183466 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842018 38 H 11.210369 10.981393 8.581492 7.379698 7.365466 39 H 13.431309 13.001471 10.604257 9.474264 9.314099 40 H 12.396162 11.381503 9.273440 8.418416 7.926511 41 H 9.922812 8.983636 6.847473 5.938801 5.480178 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898658 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730665 4.053864 3.626880 2.650190 22 C 3.092062 4.135607 4.650916 4.581422 3.877634 23 C 4.717872 5.570408 6.309113 6.613151 6.136977 24 C 4.832084 5.572783 6.002647 6.183068 5.778277 25 C 6.092419 6.659702 6.901199 7.105742 6.848084 26 C 7.170086 7.726125 8.081696 8.394971 8.155445 27 C 8.378341 8.831571 9.054278 9.368278 9.219862 28 C 8.653522 9.007890 9.004705 9.229042 9.165632 29 C 7.795558 8.123131 7.972055 8.082825 8.033427 30 C 6.481382 6.907547 6.852158 6.937582 6.791333 31 C 10.020874 10.304052 10.217781 10.446451 10.450539 32 H 5.575793 6.209433 6.889941 6.476516 5.649842 33 H 5.543328 6.148786 6.025357 4.906037 3.891014 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385976 4.370379 3.695232 2.727877 37 H 5.536806 6.331519 7.160068 7.571313 7.140293 38 H 7.223349 7.854054 8.393044 8.769635 8.466645 39 H 9.243771 9.698657 9.993594 10.365033 10.216816 40 H 8.290506 8.529856 8.197568 8.226341 8.252822 41 H 5.926673 6.327081 6.120555 6.070876 5.926301 42 H 4.311574 5.250155 5.265746 4.247093 2.947451 43 H 4.673252 5.868689 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307779 7.332213 9.053351 9.470003 10.900774 33 H 5.003437 6.454748 8.788992 8.599178 9.773289 34 H 2.963986 3.065764 4.268612 4.684815 6.032762 35 H 4.862151 5.264415 6.676016 6.282067 6.995305 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292938 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868844 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199405 7.343641 43 H 3.082647 4.110009 6.087919 6.127010 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922095 13.243360 13.627513 12.754991 11.378658 33 H 11.051231 12.174177 12.159948 11.019244 9.770187 34 H 6.964206 8.243504 8.690984 7.976423 6.645855 35 H 8.124475 8.980918 8.850514 7.836030 6.842587 36 H 6.262162 7.326723 7.310499 6.225612 4.935247 37 H 2.912492 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716925 9.742163 8.658651 7.391393 43 H 8.490032 9.705111 9.958720 9.056276 7.743266 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088233 5.542232 6.116194 0.000000 35 H 9.977864 7.926803 7.016520 4.185972 0.000000 36 H 8.629797 6.874841 4.862096 3.974842 5.106795 37 H 6.624619 9.746137 9.766716 4.959507 7.468612 38 H 4.587105 11.773281 11.261075 6.856922 8.500012 39 H 2.673357 14.056237 13.152376 9.028188 9.903550 40 H 2.673816 13.231935 11.204442 8.591796 7.996019 41 H 4.601125 10.751187 8.889215 6.242733 6.149341 42 H 11.050380 5.193886 2.567922 4.796739 6.233323 43 H 11.319856 4.805310 3.522061 4.759613 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611046 2.251683 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548772 6.332366 4.958548 4.300514 0.000000 41 H 4.133218 4.785241 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829335 10.683395 8.927337 43 H 3.234453 6.967945 8.516896 10.571800 9.498295 41 42 43 41 H 0.000000 42 H 6.577009 0.000000 43 H 7.120505 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488637010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000032 -0.000017 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2008 1925. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2117 1819. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000000216 -0.000000841 2 9 -0.000000400 0.000000611 0.000000378 3 9 -0.000000591 0.000001443 0.000000619 4 8 0.000000202 0.000000980 -0.000000829 5 1 0.000000093 0.000001268 -0.000000929 6 7 -0.000000497 0.000002712 -0.000000311 7 7 -0.000000078 0.000001930 -0.000000845 8 7 -0.000000285 0.000001949 -0.000000304 9 7 0.000000152 -0.000000645 -0.000000018 10 7 0.000000462 -0.000003633 0.000000912 11 6 -0.000000299 0.000002569 -0.000000717 12 6 -0.000000412 0.000002322 -0.000000246 13 6 -0.000000196 0.000001356 -0.000000313 14 6 -0.000000087 0.000000891 -0.000000331 15 6 -0.000000300 0.000000777 0.000000166 16 6 -0.000000131 0.000000725 0.000000105 17 6 -0.000000230 0.000000638 0.000000520 18 6 -0.000000642 0.000000717 0.000000986 19 6 -0.000000697 0.000001083 0.000000970 20 6 -0.000000394 0.000000862 0.000000679 21 6 -0.000000014 0.000000374 -0.000000215 22 6 0.000000137 -0.000000128 -0.000000249 23 6 0.000000508 -0.000000926 -0.000000691 24 6 0.000000321 -0.000001002 -0.000000189 25 6 0.000000349 -0.000001615 0.000000008 26 6 0.000000586 -0.000002055 -0.000000292 27 6 0.000000588 -0.000002577 -0.000000009 28 6 0.000000417 -0.000002636 0.000000450 29 6 0.000000186 -0.000002194 0.000000722 30 6 0.000000156 -0.000001703 0.000000495 31 6 0.000000383 -0.000003184 0.000000678 32 1 -0.000000212 0.000002775 -0.000000891 33 1 -0.000000591 0.000002315 0.000000157 34 1 -0.000000009 0.000000683 -0.000000309 35 1 -0.000000651 0.000000447 0.000001285 36 1 -0.000000147 0.000000299 0.000000184 37 1 0.000000652 -0.000001205 -0.000000900 38 1 0.000000720 -0.000002032 -0.000000620 39 1 0.000000752 -0.000002951 -0.000000202 40 1 0.000000043 -0.000002255 0.000001093 41 1 0.000000012 -0.000001312 0.000000665 42 1 -0.000000295 0.000001273 -0.000000066 43 1 0.000000063 0.000001270 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000030 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 65 DE= -4.87D-11 DEPred=-3.45D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00137 0.00203 0.00306 0.00921 0.01049 Eigenvalues --- 0.01283 0.01571 0.01624 0.01684 0.01818 Eigenvalues --- 0.01862 0.01871 0.01958 0.02059 0.02067 Eigenvalues --- 0.02110 0.02145 0.02153 0.02182 0.02197 Eigenvalues --- 0.02209 0.02244 0.02257 0.02352 0.02453 Eigenvalues --- 0.02495 0.02544 0.02578 0.02620 0.02974 Eigenvalues --- 0.03312 0.03508 0.04055 0.05213 0.05632 Eigenvalues --- 0.05955 0.06383 0.06661 0.07433 0.08060 Eigenvalues --- 0.08410 0.09156 0.10082 0.10372 0.12660 Eigenvalues --- 0.13597 0.15321 0.15725 0.15879 0.15978 Eigenvalues --- 0.16001 0.16005 0.16010 0.16025 0.16186 Eigenvalues --- 0.16734 0.16983 0.18159 0.20680 0.20992 Eigenvalues --- 0.21998 0.22560 0.22847 0.22943 0.23741 Eigenvalues --- 0.23923 0.24242 0.24556 0.24800 0.24982 Eigenvalues --- 0.25144 0.25719 0.26263 0.27086 0.28528 Eigenvalues --- 0.29679 0.30561 0.31008 0.31527 0.33128 Eigenvalues --- 0.33225 0.33616 0.34344 0.34817 0.35015 Eigenvalues --- 0.35122 0.35231 0.35322 0.35386 0.35412 Eigenvalues --- 0.35447 0.35526 0.35696 0.35756 0.35984 Eigenvalues --- 0.36120 0.36394 0.37631 0.40388 0.42242 Eigenvalues --- 0.42509 0.44145 0.45197 0.45799 0.46339 Eigenvalues --- 0.46516 0.47792 0.48786 0.49216 0.49718 Eigenvalues --- 0.50993 0.51372 0.51862 0.52464 0.53682 Eigenvalues --- 0.55120 0.56061 0.57042 0.58823 0.62235 Eigenvalues --- 0.64835 0.67357 1.29835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.21032582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37014283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 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0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 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0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.692675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606808 5.318286 7.278267 2 9 0 -1.117588 7.949371 3.829994 3 9 0 3.886693 9.618562 3.858106 4 8 0 3.104089 5.630776 4.900760 5 1 0 3.259503 5.388347 3.966189 6 7 0 5.281260 7.428694 0.957496 7 7 0 4.376851 6.028866 2.470990 8 7 0 4.959891 7.077843 3.090276 9 7 0 2.045523 7.545528 8.477220 10 7 0 -0.362050 9.394105 15.463727 11 6 0 4.592484 6.285982 1.193341 12 6 0 5.490411 7.901360 2.173733 13 6 0 4.932932 7.176722 4.541282 14 6 0 3.528681 6.933778 5.059554 15 6 0 2.414495 8.012841 4.918582 16 6 0 1.056030 7.523333 4.579220 17 6 0 0.112342 8.380440 4.146400 18 6 0 0.347006 9.811571 4.260671 19 6 0 1.636145 10.187599 4.203198 20 6 0 2.660897 9.352329 4.356312 21 6 0 3.059336 7.586278 6.291723 22 6 0 2.276058 6.926767 7.357079 23 6 0 0.975908 5.536124 8.857411 24 6 0 1.308875 6.770031 9.345531 25 6 0 0.949583 7.317671 10.667249 26 6 0 0.334627 6.521066 11.642175 27 6 0 -0.006391 7.050528 12.876482 28 6 0 0.270974 8.394677 13.152913 29 6 0 0.890071 9.199492 12.190656 30 6 0 1.225442 8.659663 10.957981 31 6 0 -0.079678 8.948462 14.433026 32 1 0 4.240186 5.626609 0.413508 33 1 0 6.002611 8.815469 2.436786 34 1 0 0.824401 6.471847 4.695377 35 1 0 -0.477018 10.448597 4.576531 36 1 0 3.686038 8.378502 6.689134 37 1 0 0.399285 4.753544 9.328240 38 1 0 0.125918 5.475448 11.443472 39 1 0 -0.481449 6.430879 13.628544 40 1 0 1.103141 10.239266 12.412119 41 1 0 1.704694 9.273136 10.204438 42 1 0 5.314112 8.155710 4.821091 43 1 0 5.575871 6.399901 4.964214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948760 5.275397 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702184 5.073097 4.277823 0.977930 0.000000 6 N 7.609702 7.033321 3.892798 4.849940 4.159657 7 N 5.593565 5.976962 3.879467 2.771675 1.973411 8 N 5.646102 6.184052 2.862965 2.969151 2.552046 9 N 2.567210 5.636051 5.387355 4.192601 5.145540 10 N 9.353633 11.747418 12.360932 11.736824 12.702563 11 C 6.846680 6.505668 4.324951 4.048404 3.204883 12 C 6.914543 6.812573 2.890986 4.276302 3.808554 13 C 4.691265 6.140985 2.742978 2.421537 2.515826 14 C 3.350537 4.912338 2.963059 1.379605 1.912135 15 C 3.671661 3.696574 2.422874 2.479937 2.917028 16 C 3.528519 2.338260 3.594808 2.807081 3.128780 17 C 4.628045 1.341141 3.982686 4.132827 4.346230 18 C 5.557211 2.407968 3.567730 5.048789 5.304174 19 C 5.759089 3.568191 2.346883 4.837983 5.071910 20 C 5.091406 4.064757 1.349692 3.787189 4.027862 21 C 2.868256 4.861958 3.276765 2.400160 3.206099 22 C 1.743937 5.000288 4.699226 2.898057 3.851239 23 C 1.714405 5.956627 7.080397 4.493684 5.400065 24 C 2.543601 6.140009 6.698590 4.927137 5.886537 25 C 3.989321 7.170795 7.764352 6.382782 7.345899 26 C 4.702002 8.073361 9.099637 7.342290 8.292088 27 C 6.078082 9.158692 10.152932 8.677726 9.634430 28 C 6.764620 9.436271 10.048122 9.152251 10.117569 29 C 6.301511 8.688739 8.864918 8.413097 9.369146 30 C 4.985030 7.536743 7.642642 7.028043 7.982735 31 C 8.198352 10.700454 11.314153 10.583360 11.548992 32 H 7.358985 6.765599 5.284496 4.628841 3.693244 33 H 7.415747 7.306735 2.672492 4.961338 4.648535 34 H 2.934993 2.589070 4.469952 2.438557 2.763224 35 H 6.161315 2.685848 4.499675 6.011726 6.319829 36 H 3.746358 5.606573 3.097214 3.329707 4.066619 37 H 2.445289 6.537960 8.108809 5.261947 6.110271 38 H 4.423422 8.101336 9.425848 7.190320 8.107817 39 H 6.776777 9.935898 11.167070 9.469449 10.413583 40 H 7.129247 9.155771 9.016906 9.036730 9.975723 41 H 4.920660 7.095856 6.719849 6.584383 7.511642 42 H 5.275679 6.510884 2.259380 3.356463 3.551137 43 H 4.719978 6.963454 3.799549 2.589457 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618924 6.142592 0.000000 10 N 15.688866 14.233525 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192205 14.598065 13 C 3.609480 2.431647 1.454621 4.895381 12.339101 14 C 4.488135 2.870352 2.438682 3.775505 11.377074 15 C 4.924405 3.711832 3.270468 3.608106 10.991687 16 C 5.565825 4.207839 4.201851 4.021690 11.134776 17 C 6.147572 5.150042 5.129414 4.815627 11.372531 18 C 6.398119 5.809601 5.488333 5.079291 11.233232 19 C 5.606514 5.273241 4.685773 5.041367 11.463940 20 C 4.703045 4.188597 3.472969 4.541486 11.511499 21 C 5.780636 4.331209 3.757642 2.409539 9.954888 22 C 7.087865 5.393832 5.042955 1.300279 8.874971 23 C 9.193831 7.252281 7.176967 2.307883 7.766438 24 C 9.304451 7.564464 7.249336 1.377683 6.863678 25 C 10.632735 8.976962 8.576165 2.459519 5.388706 26 C 11.809121 10.034564 9.738483 3.740806 4.831560 27 C 13.044711 11.337146 10.974267 4.879435 3.508943 28 C 13.219844 11.685835 11.179295 5.072689 2.596043 29 C 12.190248 10.801963 10.192240 4.226142 3.509797 30 C 10.861613 9.427697 8.851499 2.840423 4.833351 31 C 14.582155 13.094846 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574512 16.182821 33 H 2.152160 3.226364 2.129239 7.331994 14.510166 34 H 5.894990 4.214739 4.477260 4.116584 11.220723 35 H 7.441438 6.894010 6.567414 5.477809 10.938747 36 H 6.024827 4.877576 4.033137 2.565616 9.716581 37 H 10.052834 8.029281 8.069305 3.351046 7.730371 38 H 11.846873 9.943949 9.783192 4.094969 5.635285 39 H 13.955641 12.176030 11.877787 5.845013 3.487529 40 H 12.512569 11.281431 10.571938 4.860837 3.489038 41 H 10.084628 8.801814 8.125695 2.466592 5.652095 42 H 3.931539 3.305283 2.069538 4.941991 12.125104 43 H 4.147167 2.791322 2.085827 5.110482 12.428352 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621127 1.516426 0.000000 15 C 4.647913 4.124060 2.680293 1.557453 0.000000 16 C 5.049923 5.058953 3.892550 2.586948 1.483311 17 C 5.760120 5.748439 4.984271 3.820740 2.455871 18 C 6.313666 5.870164 5.296403 4.363825 2.818296 19 C 5.746459 4.919449 4.477553 3.860361 2.418093 20 C 4.810187 3.856827 3.151131 2.664017 1.473462 21 C 5.480402 4.792414 2.596563 1.471149 1.575846 22 C 6.615747 6.176485 3.879455 2.616818 2.673012 23 C 8.507637 8.405155 6.081000 4.784747 4.870117 24 C 8.801965 8.378533 6.031583 4.829487 4.729149 25 C 10.202453 9.648815 7.308516 6.184284 5.972973 26 C 11.285511 10.869163 8.485103 7.328248 7.194300 27 C 12.578950 12.061823 9.689602 8.579903 8.373465 28 C 12.890050 12.166686 9.868001 8.845865 8.517317 29 C 11.964002 11.098965 8.885339 7.933999 7.524300 30 C 10.598091 9.794283 7.557686 6.563157 6.189230 31 C 14.290107 13.506019 11.229956 10.244080 9.880331 32 H 1.080290 3.136232 4.463325 4.878594 5.415066 33 H 3.151653 1.080343 2.873780 4.066940 4.436000 34 H 5.147548 5.493072 4.171405 2.767515 2.225507 35 H 7.380596 6.918964 6.322497 5.350971 3.796151 36 H 5.950129 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328198 7.024294 5.724353 5.842018 38 H 11.210369 10.981388 8.581488 7.379697 7.365469 39 H 13.431310 13.001466 10.604251 9.474262 9.314105 40 H 12.396167 11.381498 9.273433 8.418415 7.926521 41 H 9.922817 8.983632 6.847467 5.938801 5.480186 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898655 3.169931 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053867 3.626883 2.650190 22 C 3.092065 4.135613 4.650922 4.581427 3.877635 23 C 4.717874 5.570413 6.309119 6.613155 6.136978 24 C 4.832092 5.572797 6.002663 6.183078 5.778281 25 C 6.092432 6.659724 6.901224 7.105759 6.848091 26 C 7.170098 7.726146 8.081719 8.394986 8.155451 27 C 8.378356 8.831597 9.054306 9.368297 9.219870 28 C 8.653540 9.007921 9.004740 9.229065 9.165642 29 C 7.795577 8.123163 7.972091 8.082850 8.033438 30 C 6.481399 6.907575 6.852190 6.937604 6.791343 31 C 10.020894 10.304086 10.217819 10.446477 10.450550 32 H 5.575802 6.209442 6.889951 6.476527 5.649854 33 H 5.543311 6.148764 6.025333 4.906014 3.890997 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695236 2.727876 37 H 5.536808 6.331522 7.160072 7.571316 7.140292 38 H 7.223358 7.854070 8.393061 8.769647 8.466649 39 H 9.243785 9.698682 9.993621 10.365051 10.216824 40 H 8.290526 8.529890 8.197608 8.226369 8.252835 41 H 5.926690 6.327110 6.120588 6.070899 5.926312 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307782 7.332217 9.053353 9.470007 10.900779 33 H 5.003430 6.454741 8.788986 8.599170 9.773281 34 H 2.963986 3.065766 4.268613 4.684822 6.032773 35 H 4.862156 5.264424 6.676025 6.282087 6.995337 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292938 4.840251 2.722843 2.734354 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896752 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199402 7.343636 43 H 3.082647 4.110007 6.087918 6.127005 7.400639 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922098 13.243364 13.627519 12.754999 11.378665 33 H 11.051223 12.174169 12.159938 11.019234 9.770178 34 H 6.964216 8.243517 8.690999 7.976439 6.645869 35 H 8.124506 8.980955 8.850559 7.836077 6.842628 36 H 6.262160 7.326720 7.310496 6.225609 4.935244 37 H 2.912492 4.246261 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602007 9.716919 9.742156 8.658644 7.391387 43 H 8.490023 9.705099 9.958707 9.056263 7.743255 31 32 33 34 35 31 C 0.000000 32 H 15.041370 0.000000 33 H 13.450713 4.167569 0.000000 34 H 10.088250 5.542239 6.116180 0.000000 35 H 9.977914 7.926812 7.016496 4.185971 0.000000 36 H 8.629793 6.874844 4.862089 3.974842 5.106801 37 H 6.624619 9.746139 9.766711 4.959507 7.468619 38 H 4.587105 11.773282 11.261068 6.856929 8.500036 39 H 2.673357 14.056240 13.152367 9.028200 9.903586 40 H 2.673816 13.231944 11.204431 8.591813 7.996072 41 H 4.601125 10.751195 8.889205 6.242747 6.149383 42 H 11.050372 5.193887 2.567922 4.796739 6.233324 43 H 11.319841 4.805306 3.522069 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611044 2.251683 0.000000 39 H 8.325659 4.699123 2.460952 0.000000 40 H 6.548768 6.332366 4.958548 4.300514 0.000000 41 H 4.133214 4.785241 4.295367 4.958039 2.483773 42 H 2.487940 7.486298 8.829331 10.683389 8.927329 43 H 3.234452 6.967945 8.516888 10.571788 9.498281 41 42 43 41 H 0.000000 42 H 6.577003 0.000000 43 H 7.120494 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5483526104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000016 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000000258 -0.000000780 2 9 -0.000000234 0.000000659 0.000000461 3 9 -0.000000560 0.000001410 0.000000581 4 8 0.000000199 0.000000852 -0.000000858 5 1 0.000000052 0.000001325 -0.000000884 6 7 -0.000000426 0.000002774 -0.000000354 7 7 -0.000000154 0.000002106 -0.000000745 8 7 -0.000000307 0.000001871 -0.000000518 9 7 0.000000080 -0.000000528 -0.000000054 10 7 0.000000394 -0.000003591 0.000000896 11 6 -0.000000371 0.000002550 -0.000000653 12 6 -0.000000346 0.000002221 -0.000000088 13 6 -0.000000061 0.000001337 -0.000000434 14 6 -0.000000086 0.000000786 -0.000000364 15 6 -0.000000092 0.000000859 0.000000194 16 6 -0.000000220 0.000000694 0.000000023 17 6 -0.000000516 0.000000699 0.000000417 18 6 -0.000000478 0.000000790 0.000001017 19 6 -0.000000626 0.000000786 0.000001065 20 6 -0.000000635 0.000001175 0.000000559 21 6 -0.000000053 0.000000411 -0.000000094 22 6 0.000000149 -0.000000181 -0.000000211 23 6 0.000000531 -0.000000944 -0.000000692 24 6 0.000000342 -0.000001110 -0.000000260 25 6 0.000000378 -0.000001601 -0.000000006 26 6 0.000000553 -0.000002099 -0.000000192 27 6 0.000000593 -0.000002490 0.000000016 28 6 0.000000370 -0.000002638 0.000000517 29 6 0.000000129 -0.000002224 0.000000787 30 6 0.000000187 -0.000001631 0.000000503 31 6 0.000000472 -0.000003279 0.000000553 32 1 -0.000000269 0.000002779 -0.000000928 33 1 -0.000000546 0.000002290 0.000000143 34 1 -0.000000020 0.000000557 -0.000000305 35 1 -0.000000659 0.000000431 0.000001323 36 1 -0.000000135 0.000000340 0.000000193 37 1 0.000000677 -0.000001181 -0.000000919 38 1 0.000000732 -0.000002037 -0.000000627 39 1 0.000000763 -0.000002943 -0.000000239 40 1 0.000000032 -0.000002254 0.000001069 41 1 0.000000019 -0.000001316 0.000000659 42 1 -0.000000279 0.000001313 -0.000000043 43 1 0.000000031 0.000001292 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003591 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000059 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 66 DE= 3.09D-11 DEPred=-3.69D-12 R=-8.37D+00 Trust test=-8.37D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00136 0.00188 0.00212 0.00917 0.01043 Eigenvalues --- 0.01287 0.01558 0.01622 0.01685 0.01816 Eigenvalues --- 0.01855 0.01878 0.01957 0.02047 0.02065 Eigenvalues --- 0.02112 0.02145 0.02152 0.02182 0.02197 Eigenvalues --- 0.02209 0.02245 0.02257 0.02343 0.02455 Eigenvalues --- 0.02497 0.02542 0.02582 0.02622 0.02931 Eigenvalues --- 0.03268 0.03487 0.04108 0.05205 0.05634 Eigenvalues --- 0.05957 0.06391 0.06538 0.07448 0.08094 Eigenvalues --- 0.08437 0.09148 0.09958 0.10333 0.12707 Eigenvalues --- 0.13577 0.15229 0.15717 0.15860 0.15978 Eigenvalues --- 0.15998 0.16003 0.16009 0.16015 0.16180 Eigenvalues --- 0.16732 0.16893 0.18146 0.20685 0.20942 Eigenvalues --- 0.21996 0.22545 0.22844 0.22905 0.23696 Eigenvalues --- 0.23920 0.24235 0.24567 0.24806 0.24984 Eigenvalues --- 0.25144 0.25720 0.26284 0.27234 0.28535 Eigenvalues --- 0.29877 0.30600 0.31105 0.31641 0.33073 Eigenvalues --- 0.33330 0.33944 0.34386 0.34814 0.35016 Eigenvalues --- 0.35103 0.35221 0.35323 0.35387 0.35412 Eigenvalues --- 0.35446 0.35524 0.35701 0.35814 0.36023 Eigenvalues --- 0.36170 0.36542 0.37587 0.40316 0.42233 Eigenvalues --- 0.42508 0.44160 0.45087 0.45796 0.46351 Eigenvalues --- 0.46535 0.47799 0.48762 0.49369 0.49887 Eigenvalues --- 0.51012 0.51627 0.51809 0.52484 0.53856 Eigenvalues --- 0.55287 0.56177 0.57202 0.58941 0.62344 Eigenvalues --- 0.64819 0.67872 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.84768585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23444 0.76556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 -0.00000 0.00000 2.74884 R13 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0.00000 0.00725 D92 -3.12512 -0.00000 -0.00000 0.00000 -0.00000 -3.12512 D93 3.13501 -0.00000 -0.00000 0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 -0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.642899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606823 5.318279 7.278272 2 9 0 -1.117588 7.949374 3.830013 3 9 0 3.886695 9.618559 3.858105 4 8 0 3.104091 5.630773 4.900758 5 1 0 3.259497 5.388348 3.966185 6 7 0 5.281257 7.428698 0.957491 7 7 0 4.376834 6.028875 2.470982 8 7 0 4.959888 7.077843 3.090271 9 7 0 2.045528 7.545525 8.477220 10 7 0 -0.362071 9.394115 15.463714 11 6 0 4.592468 6.285993 1.193333 12 6 0 5.490415 7.901358 2.173730 13 6 0 4.932934 7.176718 4.541277 14 6 0 3.528685 6.933774 5.059553 15 6 0 2.414500 8.012838 4.918586 16 6 0 1.056033 7.523332 4.579228 17 6 0 0.112344 8.380441 4.146414 18 6 0 0.347011 9.811572 4.260687 19 6 0 1.636149 10.187598 4.203209 20 6 0 2.660901 9.352327 4.356317 21 6 0 3.059345 7.586273 6.291724 22 6 0 2.276067 6.926762 7.357082 23 6 0 0.975921 5.536118 8.857415 24 6 0 1.308882 6.770027 9.345532 25 6 0 0.949584 7.317670 10.667248 26 6 0 0.334629 6.521066 11.642175 27 6 0 -0.006394 7.050530 12.876479 28 6 0 0.270965 8.394681 13.152906 29 6 0 0.890061 9.199496 12.190649 30 6 0 1.225438 8.659664 10.957976 31 6 0 -0.079694 8.948470 14.433016 32 1 0 4.240160 5.626627 0.413499 33 1 0 6.002626 8.815460 2.436784 34 1 0 0.824403 6.471847 4.695385 35 1 0 -0.477012 10.448598 4.576552 36 1 0 3.686048 8.378496 6.689135 37 1 0 0.399300 4.753537 9.328246 38 1 0 0.125925 5.475446 11.443474 39 1 0 -0.481452 6.430882 13.628542 40 1 0 1.103125 10.239271 12.412109 41 1 0 1.704689 9.273137 10.204433 42 1 0 5.314116 8.155705 4.821087 43 1 0 5.575873 6.399895 4.964204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827019 4.934063 4.195478 0.000000 5 H 3.702183 5.073092 4.277820 0.977930 0.000000 6 N 7.609705 7.033327 3.892795 4.849942 4.159661 7 N 5.593563 5.976952 3.879456 2.771673 1.973411 8 N 5.646102 6.184052 2.862962 2.969151 2.552048 9 N 2.567210 5.636039 5.387355 4.192602 5.145539 10 N 9.353633 11.747387 12.360929 11.736825 12.702563 11 C 6.846680 6.505663 4.324941 4.048405 3.204885 12 C 6.914545 6.812582 2.890989 4.276305 3.808558 13 C 4.691263 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479937 2.917025 16 C 3.528523 2.338260 3.594808 2.807081 3.128775 17 C 4.628050 1.341141 3.982686 4.132827 4.346225 18 C 5.557215 2.407968 3.567730 5.048789 5.304170 19 C 5.759092 3.568191 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000284 4.699227 2.898057 3.851238 23 C 1.714405 5.956623 7.080398 4.493685 5.400064 24 C 2.543601 6.139997 6.698590 4.927138 5.886536 25 C 3.989321 7.170777 7.764351 6.382783 7.345898 26 C 4.702002 8.073344 9.099637 7.342291 8.292088 27 C 6.078083 9.158670 10.152930 8.677728 9.634430 28 C 6.764620 9.436245 10.048120 9.152253 10.117569 29 C 6.301511 8.688711 8.864915 8.413098 9.369145 30 C 4.985030 7.536719 7.642640 7.028044 7.982734 31 C 8.198352 10.700425 11.314150 10.583361 11.548992 32 H 7.358985 6.765588 5.284484 4.628841 3.693245 33 H 7.415751 7.306753 2.672505 4.961341 4.648540 34 H 2.934997 2.589070 4.469952 2.438557 2.763220 35 H 6.161318 2.685848 4.499675 6.011726 6.319824 36 H 3.746357 5.606571 3.097216 3.329707 4.066619 37 H 2.445289 6.537957 8.108810 5.261947 6.110271 38 H 4.423423 8.101323 9.425848 7.190322 8.107818 39 H 6.776777 9.935877 11.167069 9.469451 10.413583 40 H 7.129247 9.155740 9.016902 9.036731 9.975722 41 H 4.920660 7.095831 6.719847 6.584383 7.511641 42 H 5.275677 6.510885 2.259382 3.356463 3.551138 43 H 4.719975 6.963454 3.799549 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618921 6.142592 0.000000 10 N 15.688866 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895383 12.339107 14 C 4.488137 2.870348 2.438682 3.775505 11.377075 15 C 4.924407 3.711822 3.270466 3.608102 10.991680 16 C 5.565829 4.207829 4.201850 4.021683 11.134760 17 C 6.147577 5.150030 5.129414 4.815617 11.372506 18 C 6.398123 5.809588 5.488332 5.079280 11.233205 19 C 5.606516 5.273228 4.685771 5.041360 11.463921 20 C 4.703045 4.188585 3.472966 4.541482 11.511489 21 C 5.780637 4.331205 3.757641 2.409539 9.954888 22 C 7.087867 5.393829 5.042955 1.300279 8.874970 23 C 9.193834 7.252279 7.176968 2.307883 7.766438 24 C 9.304452 7.564461 7.249337 1.377683 6.863678 25 C 10.632737 8.976960 8.576167 2.459519 5.388706 26 C 11.809123 10.034563 9.738485 3.740806 4.831560 27 C 13.044713 11.337144 10.974269 4.879435 3.508943 28 C 13.219844 11.685833 11.179297 5.072689 2.596043 29 C 12.190248 10.801960 10.192241 4.226142 3.509796 30 C 10.861613 9.427694 8.851500 2.840423 4.833351 31 C 14.582155 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182815 33 H 2.152160 3.226364 2.129239 7.332000 14.510173 34 H 5.894994 4.214731 4.477260 4.116577 11.220708 35 H 7.441442 6.893998 6.567413 5.477796 10.938713 36 H 6.024828 4.877573 4.033137 2.565618 9.716584 37 H 10.052836 8.029280 8.069306 3.351046 7.730371 38 H 11.846876 9.943949 9.783194 4.094969 5.635285 39 H 13.955643 12.176029 11.877790 5.845013 3.487529 40 H 12.512569 11.281427 10.571940 4.860837 3.489038 41 H 10.084628 8.801809 8.125696 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125110 43 H 4.147166 2.791327 2.085828 5.110488 12.428365 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647907 4.124065 2.680293 1.557453 0.000000 16 C 5.049918 5.058960 3.892550 2.586948 1.483312 17 C 5.760114 5.748448 4.984271 3.820740 2.455871 18 C 6.313658 5.870172 5.296403 4.363824 2.818295 19 C 5.746450 4.919456 4.477553 3.860361 2.418093 20 C 4.810179 3.856832 3.151130 2.664017 1.473462 21 C 5.480400 4.792417 2.596563 1.471149 1.575846 22 C 6.615746 6.176488 3.879455 2.616818 2.673011 23 C 8.507637 8.405157 6.081001 4.784747 4.870116 24 C 8.801964 8.378537 6.031585 4.829488 4.729146 25 C 10.202452 9.648818 7.308520 6.184285 5.972969 26 C 11.285510 10.869167 8.485107 7.328249 7.194297 27 C 12.578949 12.061827 9.689607 8.579904 8.373460 28 C 12.890048 12.166690 9.868006 8.845866 8.517310 29 C 11.963999 11.098968 8.885344 7.934000 7.524292 30 C 10.598087 9.794286 7.557690 6.563157 6.189224 31 C 14.290104 13.506023 11.229962 10.244081 9.880323 32 H 1.080290 3.136232 4.463325 4.878592 5.415058 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147545 5.493079 4.171405 2.767515 2.225507 35 H 7.380588 6.918972 6.322497 5.350971 3.796150 36 H 5.950126 4.885927 2.759038 2.183465 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842018 38 H 11.210370 10.981392 8.581491 7.379698 7.365467 39 H 13.431309 13.001470 10.604255 9.474263 9.314100 40 H 12.396163 11.381501 9.273439 8.418416 7.926512 41 H 9.922812 8.983634 6.847472 5.938801 5.480179 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092062 4.135609 4.650919 4.581425 3.877634 23 C 4.717873 5.570410 6.309116 6.613154 6.136977 24 C 4.832086 5.572788 6.002653 6.183072 5.778278 25 C 6.092423 6.659709 6.901208 7.105748 6.848086 26 C 7.170089 7.726132 8.081705 8.394976 8.155446 27 C 8.378345 8.831580 9.054288 9.368285 9.219864 28 C 8.653527 9.007899 9.004717 9.229049 9.165634 29 C 7.795562 8.123140 7.972066 8.082833 8.033429 30 C 6.481386 6.907555 6.852168 6.937589 6.791335 31 C 10.020879 10.304063 10.217793 10.446459 10.450541 32 H 5.575793 6.209430 6.889938 6.476514 5.649842 33 H 5.543325 6.148781 6.025350 4.906031 3.891010 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370382 3.695235 2.727877 37 H 5.536807 6.331521 7.160070 7.571315 7.140293 38 H 7.223352 7.854060 8.393051 8.769640 8.466646 39 H 9.243775 9.698666 9.993604 10.365040 10.216818 40 H 8.290510 8.529866 8.197580 8.226349 8.252825 41 H 5.926677 6.327089 6.120565 6.070883 5.926303 42 H 4.311574 5.250155 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307779 7.332214 9.053352 9.470004 10.900775 33 H 5.003436 6.454746 8.788990 8.599176 9.773287 34 H 2.963985 3.065763 4.268611 4.684816 6.032764 35 H 4.862154 5.264420 6.676022 6.282075 6.995317 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292938 4.840252 2.722843 2.734354 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471005 3.733545 4.038672 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082648 4.110009 6.087920 6.127009 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627514 12.754992 11.378659 33 H 11.051229 12.174175 12.159945 11.019241 9.770185 34 H 6.964208 8.243507 8.690986 7.976425 6.645857 35 H 8.124488 8.980932 8.850530 7.836046 6.842601 36 H 6.262161 7.326722 7.310499 6.225611 4.935247 37 H 2.912492 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716923 9.742160 8.658649 7.391392 43 H 8.490030 9.705109 9.958718 9.056274 7.743264 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088236 5.542233 6.116191 0.000000 35 H 9.977881 7.926799 7.016513 4.185971 0.000000 36 H 8.629796 6.874841 4.862094 3.974841 5.106799 37 H 6.624619 9.746138 9.766715 4.959506 7.468617 38 H 4.587105 11.773281 11.261073 6.856923 8.500023 39 H 2.673357 14.056238 13.152373 9.028191 9.903564 40 H 2.673816 13.231936 11.204439 8.591799 7.996037 41 H 4.601125 10.751188 8.889212 6.242735 6.149355 42 H 11.050377 5.193886 2.567922 4.796739 6.233324 43 H 11.319853 4.805309 3.522062 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611045 2.251683 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548771 6.332366 4.958548 4.300514 0.000000 41 H 4.133217 4.785241 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829333 10.683393 8.927335 43 H 3.234453 6.967946 8.516894 10.571797 9.498293 41 42 43 41 H 0.000000 42 H 6.577008 0.000000 43 H 7.120504 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487861546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000013 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3454 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2373 1524. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000361 -0.000000214 -0.000000814 2 9 -0.000000300 0.000000627 0.000000402 3 9 -0.000000608 0.000001426 0.000000645 4 8 0.000000168 0.000000907 -0.000000844 5 1 0.000000104 0.000001291 -0.000000887 6 7 -0.000000485 0.000002791 -0.000000318 7 7 -0.000000013 0.000001969 -0.000000772 8 7 -0.000000291 0.000001924 -0.000000475 9 7 0.000000165 -0.000000610 -0.000000047 10 7 0.000000462 -0.000003637 0.000000900 11 6 -0.000000266 0.000002515 -0.000000650 12 6 -0.000000488 0.000002309 -0.000000168 13 6 -0.000000121 0.000001336 -0.000000415 14 6 -0.000000091 0.000000825 -0.000000335 15 6 -0.000000199 0.000000890 0.000000175 16 6 -0.000000194 0.000000716 0.000000080 17 6 -0.000000391 0.000000670 0.000000465 18 6 -0.000000578 0.000000728 0.000000970 19 6 -0.000000586 0.000000904 0.000001013 20 6 -0.000000522 0.000001029 0.000000618 21 6 -0.000000058 0.000000391 -0.000000099 22 6 0.000000146 -0.000000140 -0.000000232 23 6 0.000000493 -0.000000928 -0.000000696 24 6 0.000000335 -0.000001068 -0.000000223 25 6 0.000000354 -0.000001595 -0.000000003 26 6 0.000000557 -0.000002075 -0.000000258 27 6 0.000000575 -0.000002611 -0.000000014 28 6 0.000000412 -0.000002677 0.000000450 29 6 0.000000219 -0.000002171 0.000000695 30 6 0.000000175 -0.000001684 0.000000471 31 6 0.000000374 -0.000003156 0.000000749 32 1 -0.000000220 0.000002756 -0.000000920 33 1 -0.000000601 0.000002314 0.000000142 34 1 -0.000000016 0.000000602 -0.000000306 35 1 -0.000000668 0.000000457 0.000001287 36 1 -0.000000151 0.000000318 0.000000177 37 1 0.000000662 -0.000001188 -0.000000915 38 1 0.000000711 -0.000002026 -0.000000626 39 1 0.000000750 -0.000002945 -0.000000213 40 1 0.000000053 -0.000002240 0.000001098 41 1 0.000000015 -0.000001317 0.000000672 42 1 -0.000000277 0.000001304 -0.000000048 43 1 0.000000031 0.000001283 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000042 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 67 DE= -1.55D-11 DEPred=-1.64D-11 R= 9.41D-01 Trust test= 9.41D-01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00131 0.00200 0.00381 0.00925 0.01059 Eigenvalues --- 0.01275 0.01565 0.01626 0.01687 0.01818 Eigenvalues --- 0.01855 0.01871 0.01960 0.02058 0.02067 Eigenvalues --- 0.02110 0.02145 0.02153 0.02182 0.02197 Eigenvalues --- 0.02209 0.02245 0.02260 0.02364 0.02460 Eigenvalues --- 0.02496 0.02545 0.02578 0.02620 0.02998 Eigenvalues --- 0.03309 0.03523 0.04055 0.05224 0.05634 Eigenvalues --- 0.05961 0.06403 0.06718 0.07451 0.08050 Eigenvalues --- 0.08410 0.09164 0.10142 0.10466 0.12627 Eigenvalues --- 0.13652 0.15394 0.15733 0.15885 0.15975 Eigenvalues --- 0.16000 0.16006 0.16013 0.16031 0.16190 Eigenvalues --- 0.16745 0.17052 0.18168 0.20692 0.20973 Eigenvalues --- 0.21998 0.22598 0.22878 0.22981 0.23754 Eigenvalues --- 0.23930 0.24247 0.24536 0.24813 0.24979 Eigenvalues --- 0.25146 0.25770 0.26320 0.27084 0.28525 Eigenvalues --- 0.29732 0.30540 0.31069 0.31553 0.33140 Eigenvalues --- 0.33165 0.33569 0.34361 0.34829 0.35016 Eigenvalues --- 0.35112 0.35235 0.35325 0.35386 0.35410 Eigenvalues --- 0.35446 0.35533 0.35685 0.35755 0.35974 Eigenvalues --- 0.36117 0.36408 0.37689 0.40349 0.42187 Eigenvalues --- 0.42510 0.44151 0.45314 0.45821 0.46417 Eigenvalues --- 0.46598 0.47764 0.48826 0.49518 0.49715 Eigenvalues --- 0.50983 0.51580 0.51909 0.52515 0.53788 Eigenvalues --- 0.55138 0.56197 0.57059 0.58841 0.62492 Eigenvalues --- 0.64896 0.67208 1.29840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.91001627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31416616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 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2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87049 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.492139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606808 5.318289 7.278266 2 9 0 -1.117588 7.949361 3.829985 3 9 0 3.886689 9.618568 3.858109 4 8 0 3.104092 5.630779 4.900762 5 1 0 3.259516 5.388346 3.966194 6 7 0 5.281250 7.428695 0.957496 7 7 0 4.376870 6.028855 2.470997 8 7 0 4.959893 7.077845 3.090278 9 7 0 2.045523 7.545530 8.477220 10 7 0 -0.362042 9.394102 15.463731 11 6 0 4.592496 6.285971 1.193346 12 6 0 5.490394 7.901370 2.173731 13 6 0 4.932932 7.176728 4.541284 14 6 0 3.528682 6.933783 5.059555 15 6 0 2.414493 8.012841 4.918579 16 6 0 1.056029 7.523330 4.579215 17 6 0 0.112340 8.380434 4.146393 18 6 0 0.347000 9.811566 4.260664 19 6 0 1.636138 10.187597 4.203194 20 6 0 2.660891 9.352331 4.356311 21 6 0 3.059334 7.586282 6.291722 22 6 0 2.276057 6.926770 7.357079 23 6 0 0.975908 5.536126 8.857410 24 6 0 1.308875 6.770032 9.345531 25 6 0 0.949584 7.317671 10.667250 26 6 0 0.334606 6.521072 11.642167 27 6 0 -0.006409 7.050533 12.876475 28 6 0 0.270980 8.394675 13.152916 29 6 0 0.890098 9.199485 12.190668 30 6 0 1.225466 8.659656 10.957991 31 6 0 -0.079671 8.948460 14.433030 32 1 0 4.240209 5.626588 0.413516 33 1 0 6.002577 8.815490 2.436779 34 1 0 0.824403 6.471843 4.695372 35 1 0 -0.477027 10.448590 4.576522 36 1 0 3.686032 8.378510 6.689133 37 1 0 0.399286 4.753545 9.328239 38 1 0 0.125876 5.475460 11.443455 39 1 0 -0.481486 6.430889 13.628530 40 1 0 1.103185 10.239253 12.412139 41 1 0 1.704734 9.273125 10.204455 42 1 0 5.314110 8.155718 4.821090 43 1 0 5.575872 6.399910 4.964217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122062 0.000000 3 F 5.948758 5.275398 0.000000 4 O 2.827019 4.934062 4.195479 0.000000 5 H 3.702185 5.073104 4.277827 0.977931 0.000000 6 N 7.609696 7.033307 3.892801 4.849934 4.159651 7 N 5.593567 5.976978 3.879484 2.771676 1.973410 8 N 5.646101 6.184051 2.862972 2.969149 2.552042 9 N 2.567209 5.636058 5.387352 4.192600 5.145540 10 N 9.353633 11.747433 12.360929 11.736823 12.702564 11 C 6.846678 6.505674 4.324966 4.048402 3.204880 12 C 6.914537 6.812555 2.890980 4.276297 3.808547 13 C 4.691266 6.140985 2.742979 2.421537 2.515823 14 C 3.350537 4.912338 2.963058 1.379605 1.912136 15 C 3.671660 3.696574 2.422874 2.479937 2.917033 16 C 3.528517 2.338260 3.594809 2.807080 3.128786 17 C 4.628044 1.341141 3.982687 4.132826 4.346238 18 C 5.557209 2.407968 3.567730 5.048788 5.304181 19 C 5.759088 3.568192 2.346883 4.837983 5.071917 20 C 5.091405 4.064756 1.349692 3.787189 4.027868 21 C 2.868256 4.861960 3.276763 2.400159 3.206100 22 C 1.743937 5.000291 4.699223 2.898056 3.851239 23 C 1.714405 5.956629 7.080395 4.493684 5.400065 24 C 2.543601 6.140015 6.698588 4.927136 5.886538 25 C 3.989321 7.170804 7.764349 6.382781 7.345900 26 C 4.702002 8.073356 9.099634 7.342290 8.292089 27 C 6.078082 9.158690 10.152928 8.677726 9.634431 28 C 6.764621 9.436284 10.048119 9.152250 10.117570 29 C 6.301511 8.688765 8.864916 8.413095 9.369146 30 C 4.985031 7.536770 7.642640 7.028041 7.982735 31 C 8.198353 10.700469 11.314150 10.583358 11.548993 32 H 7.358984 6.765613 5.284515 4.628840 3.693242 33 H 7.415740 7.306706 2.672470 4.961331 4.648528 34 H 2.934993 2.589070 4.469953 2.438556 2.763230 35 H 6.161312 2.685848 4.499675 6.011725 6.319836 36 H 3.746358 5.606573 3.097208 3.329707 4.066620 37 H 2.445288 6.537962 8.108807 5.261946 6.110272 38 H 4.423422 8.101316 9.425844 7.190322 8.107819 39 H 6.776776 9.935888 11.167066 9.469450 10.413584 40 H 7.129247 9.155807 9.016904 9.036727 9.975723 41 H 4.920661 7.095895 6.719849 6.584380 7.511642 42 H 5.275681 6.510884 2.259379 3.356463 3.551135 43 H 4.719978 6.963454 3.799549 2.589457 2.717502 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187175 6.618928 6.142592 0.000000 10 N 15.688863 14.233528 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818465 15.422446 12 C 1.321511 2.198775 1.341523 7.192200 14.598060 13 C 3.609480 2.431647 1.454621 4.895380 12.339099 14 C 4.488131 2.870357 2.438682 3.775504 11.377073 15 C 4.924399 3.711845 3.270469 3.608108 10.991690 16 C 5.565815 4.207853 4.201850 4.021695 11.134783 17 C 6.147561 5.150058 5.129414 4.815633 11.372541 18 C 6.398110 5.809618 5.488335 5.079296 11.233242 19 C 5.606509 5.273259 4.685776 5.041371 11.463946 20 C 4.703041 4.188614 3.472972 4.541486 11.511501 21 C 5.780633 4.331215 3.757643 2.409538 9.954887 22 C 7.087861 5.393836 5.042954 1.300279 8.874971 23 C 9.193826 7.252283 7.176967 2.307883 7.766438 24 C 9.304447 7.564467 7.249336 1.377683 6.863678 25 C 10.632732 8.976966 8.576165 2.459519 5.388706 26 C 11.809118 10.034568 9.738485 3.740807 4.831560 27 C 13.044708 11.337149 10.974268 4.879436 3.508943 28 C 13.219840 11.685839 11.179294 5.072689 2.596043 29 C 12.190245 10.801967 10.192237 4.226141 3.509797 30 C 10.861609 9.427701 8.851496 2.840422 4.833351 31 C 14.582152 13.094849 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574516 16.182826 33 H 2.152160 3.226364 2.129240 7.331985 14.510157 34 H 5.894978 4.214749 4.477258 4.116590 11.220731 35 H 7.441429 6.894027 6.567416 5.477815 10.938760 36 H 6.024826 4.877582 4.033138 2.565616 9.716579 37 H 10.052827 8.029282 8.069304 3.351046 7.730372 38 H 11.846871 9.943954 9.783196 4.094971 5.635285 39 H 13.955638 12.176034 11.877790 5.845014 3.487529 40 H 12.512566 11.281435 10.571934 4.860836 3.489038 41 H 10.084624 8.801817 8.125690 2.466590 5.652095 42 H 3.931539 3.305284 2.069539 4.941992 12.125103 43 H 4.147170 2.791314 2.085827 5.110480 12.428347 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481096 2.537947 0.000000 14 C 4.061888 3.621121 1.516426 0.000000 15 C 4.647919 4.124050 2.680294 1.557453 0.000000 16 C 5.049927 5.058938 3.892550 2.586948 1.483311 17 C 5.760127 5.748423 4.984271 3.820740 2.455871 18 C 6.313676 5.870148 5.296404 4.363824 2.818295 19 C 5.746471 4.919435 4.477554 3.860361 2.418093 20 C 4.810199 3.856816 3.151132 2.664017 1.473462 21 C 5.480405 4.792409 2.596563 1.471149 1.575847 22 C 6.615748 6.176480 3.879455 2.616818 2.673013 23 C 8.507636 8.405149 6.081001 4.784747 4.870117 24 C 8.801966 8.378528 6.031582 4.829487 4.729151 25 C 10.202455 9.648810 7.308515 6.184284 5.972975 26 C 11.285512 10.869161 8.485107 7.328249 7.194299 27 C 12.578951 12.061820 9.689605 8.579904 8.373465 28 C 12.890052 12.166681 9.867999 8.845864 8.517320 29 C 11.964005 11.098957 8.885333 7.933997 7.524306 30 C 10.598093 9.794276 7.557680 6.563154 6.189237 31 C 14.290109 13.506014 11.229954 10.244079 9.880334 32 H 1.080290 3.136232 4.463325 4.878597 5.415076 33 H 3.151653 1.080343 2.873781 4.066932 4.435981 34 H 5.147549 5.493058 4.171405 2.767515 2.225507 35 H 7.380606 6.918949 6.322498 5.350971 3.796151 36 H 5.950132 4.885922 2.759039 2.183465 2.210291 37 H 9.279431 9.328192 7.024294 5.724353 5.842018 38 H 11.210369 10.981388 8.581496 7.379701 7.365465 39 H 13.431310 13.001464 10.604256 9.474264 9.314102 40 H 12.396170 11.381489 9.273423 8.418412 7.926529 41 H 9.922820 8.983622 6.847457 5.938797 5.480197 42 H 4.144539 2.665385 1.087202 2.176637 2.904772 43 H 3.898651 3.169937 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636261 3.730668 4.053867 3.626883 2.650189 22 C 3.092067 4.135615 4.650924 4.581428 3.877634 23 C 4.717876 5.570415 6.309119 6.613155 6.136977 24 C 4.832096 5.572802 6.002666 6.183080 5.778281 25 C 6.092438 6.659731 6.901229 7.105762 6.848092 26 C 7.170095 7.726141 8.081713 8.394982 8.155448 27 C 8.378355 8.831595 9.054303 9.368295 9.219868 28 C 8.653547 9.007931 9.004749 9.229071 9.165644 29 C 7.795591 8.123184 7.972112 8.082864 8.033444 30 C 6.481414 6.907596 6.852211 6.937618 6.791349 31 C 10.020901 10.304097 10.217828 10.446483 10.450552 32 H 5.575812 6.209456 6.889968 6.476546 5.649871 33 H 5.543288 6.148735 6.025303 4.905985 3.890973 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385978 4.370382 3.695234 2.727874 37 H 5.536809 6.331524 7.160072 7.571316 7.140291 38 H 7.223347 7.854055 8.393045 8.769636 8.466643 39 H 9.243780 9.698674 9.993612 10.365044 10.216819 40 H 8.290546 8.529920 8.197638 8.226389 8.252844 41 H 5.926713 6.327143 6.120622 6.070923 5.926323 42 H 4.311574 5.250155 5.265747 4.247095 2.947452 43 H 4.673251 5.868688 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307787 7.332219 9.053353 9.470009 10.900782 33 H 5.003421 6.454732 8.788978 8.599162 9.773273 34 H 2.963987 3.065769 4.268616 4.684827 6.032779 35 H 4.862156 5.264426 6.676026 6.282092 6.995344 36 H 1.085500 2.131134 4.486128 3.910822 4.943576 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751551 4.143830 6.478746 6.199403 7.343637 43 H 3.082647 4.110006 6.087918 6.127003 7.400636 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922099 13.243366 13.627523 12.755005 11.378670 33 H 11.051218 12.174163 12.159929 11.019222 9.770166 34 H 6.964215 8.243517 8.691007 7.976453 6.645884 35 H 8.124499 8.980951 8.850571 7.836103 6.842654 36 H 6.262163 7.326722 7.310495 6.225604 4.935239 37 H 2.912490 4.246260 5.282276 5.310441 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602013 9.716924 9.742155 8.658639 7.391382 43 H 8.490028 9.705102 9.958702 9.056251 7.743243 31 32 33 34 35 31 C 0.000000 32 H 15.041375 0.000000 33 H 13.450704 4.167569 0.000000 34 H 10.088258 5.542245 6.116159 0.000000 35 H 9.977926 7.926830 7.016465 4.185972 0.000000 36 H 8.629791 6.874849 4.862082 3.974843 5.106801 37 H 6.624621 9.746137 9.766703 4.959509 7.468619 38 H 4.587105 11.773281 11.261067 6.856919 8.500016 39 H 2.673357 14.056240 13.152364 9.028196 9.903574 40 H 2.673816 13.231952 11.204416 8.591832 7.996110 41 H 4.601124 10.751203 8.889189 6.242769 6.149425 42 H 11.050371 5.193888 2.567922 4.796740 6.233326 43 H 11.319835 4.805300 3.522080 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611051 2.251678 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548760 6.332369 4.958548 4.300514 0.000000 41 H 4.133204 4.785244 4.295367 4.958039 2.483773 42 H 2.487943 7.486299 8.829342 10.683397 8.927319 43 H 3.234453 6.967944 8.516900 10.571795 9.498264 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120476 1.780973 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267950 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5481511738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000006 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2460 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2315 1626. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000000319 -0.000000820 2 9 -0.000000204 0.000000669 0.000000459 3 9 -0.000000475 0.000001406 0.000000526 4 8 0.000000340 0.000000852 -0.000000932 5 1 -0.000000007 0.000001388 -0.000000791 6 7 -0.000000372 0.000002802 -0.000000305 7 7 -0.000000224 0.000001948 -0.000000779 8 7 -0.000000405 0.000001980 -0.000000479 9 7 0.000000045 -0.000000489 0.000000040 10 7 0.000000429 -0.000003561 0.000001008 11 6 -0.000000373 0.000002716 -0.000000623 12 6 -0.000000220 0.000002109 -0.000000326 13 6 -0.000000080 0.000001370 -0.000000376 14 6 -0.000000192 0.000000509 -0.000000322 15 6 0.000000061 0.000001001 0.000000320 16 6 -0.000000273 0.000000698 0.000000029 17 6 -0.000000556 0.000000557 0.000000427 18 6 -0.000000367 0.000001019 0.000000987 19 6 -0.000000711 0.000000683 0.000001073 20 6 -0.000000767 0.000001182 0.000000594 21 6 -0.000000019 0.000000465 -0.000000316 22 6 0.000000123 -0.000000223 -0.000000182 23 6 0.000000595 -0.000000924 -0.000000735 24 6 0.000000337 -0.000001090 -0.000000259 25 6 0.000000376 -0.000001585 -0.000000035 26 6 0.000000581 -0.000002132 -0.000000221 27 6 0.000000611 -0.000002365 0.000000127 28 6 0.000000372 -0.000002595 0.000000606 29 6 0.000000052 -0.000002237 0.000000861 30 6 0.000000147 -0.000001642 0.000000515 31 6 0.000000458 -0.000003405 0.000000246 32 1 -0.000000269 0.000002786 -0.000000866 33 1 -0.000000536 0.000002259 0.000000190 34 1 -0.000000019 0.000000567 -0.000000305 35 1 -0.000000676 0.000000385 0.000001307 36 1 -0.000000120 0.000000322 0.000000231 37 1 0.000000693 -0.000001164 -0.000000917 38 1 0.000000775 -0.000002035 -0.000000612 39 1 0.000000811 -0.000002947 -0.000000249 40 1 0.000000008 -0.000002286 0.000001046 41 1 -0.000000004 -0.000001316 0.000000640 42 1 -0.000000319 0.000001351 -0.000000040 43 1 0.000000073 0.000001290 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000091 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 68 DE= -6.82D-12 DEPred=-1.49D-11 R= 4.57D-01 Trust test= 4.57D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00201 0.00337 0.00912 0.01060 Eigenvalues --- 0.01277 0.01573 0.01618 0.01688 0.01816 Eigenvalues --- 0.01857 0.01888 0.01958 0.02046 0.02064 Eigenvalues --- 0.02113 0.02145 0.02153 0.02182 0.02197 Eigenvalues --- 0.02209 0.02243 0.02259 0.02340 0.02458 Eigenvalues --- 0.02499 0.02545 0.02587 0.02630 0.02973 Eigenvalues --- 0.03338 0.03499 0.04206 0.05236 0.05627 Eigenvalues --- 0.05956 0.06381 0.06525 0.07358 0.08107 Eigenvalues --- 0.08423 0.09132 0.09953 0.10320 0.12672 Eigenvalues --- 0.13501 0.15257 0.15710 0.15871 0.15976 Eigenvalues --- 0.15994 0.16003 0.16009 0.16014 0.16178 Eigenvalues --- 0.16744 0.16890 0.18137 0.20639 0.20970 Eigenvalues --- 0.21998 0.22558 0.22872 0.22931 0.23709 Eigenvalues --- 0.23913 0.24232 0.24590 0.24818 0.24985 Eigenvalues --- 0.25160 0.25718 0.26302 0.27279 0.28489 Eigenvalues --- 0.29758 0.30579 0.31033 0.31578 0.33054 Eigenvalues --- 0.33346 0.33870 0.34341 0.34813 0.35018 Eigenvalues --- 0.35106 0.35214 0.35325 0.35389 0.35407 Eigenvalues --- 0.35446 0.35525 0.35690 0.35819 0.36009 Eigenvalues --- 0.36150 0.36574 0.37703 0.40241 0.42238 Eigenvalues --- 0.42510 0.44237 0.45148 0.45801 0.46391 Eigenvalues --- 0.46516 0.47791 0.48741 0.49132 0.49730 Eigenvalues --- 0.51050 0.51361 0.51832 0.52511 0.53807 Eigenvalues --- 0.55271 0.56235 0.57100 0.58860 0.62611 Eigenvalues --- 0.64875 0.67567 1.29836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.95609771D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34403 0.65597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74883 R13 2.45717 0.00000 -0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 0.00000 0.00000 2.86563 R19 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 0.00000 2.94316 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 -0.00000 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0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12512 D93 3.13502 -0.00000 -0.00000 0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 -0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 0.00000 -0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.538348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606806 5.318287 7.278267 2 9 0 -1.117587 7.949370 3.829989 3 9 0 3.886695 9.618561 3.858105 4 8 0 3.104087 5.630776 4.900760 5 1 0 3.259500 5.388348 3.966189 6 7 0 5.281264 7.428693 0.957498 7 7 0 4.376847 6.028868 2.470990 8 7 0 4.959891 7.077843 3.090277 9 7 0 2.045522 7.545529 8.477220 10 7 0 -0.362047 9.394103 15.463729 11 6 0 4.592483 6.285984 1.193341 12 6 0 5.490415 7.901359 2.173735 13 6 0 4.932931 7.176721 4.541283 14 6 0 3.528681 6.933778 5.059555 15 6 0 2.414495 8.012841 4.918582 16 6 0 1.056030 7.523333 4.579219 17 6 0 0.112343 8.380440 4.146397 18 6 0 0.347007 9.811571 4.260666 19 6 0 1.636146 10.187598 4.203195 20 6 0 2.660897 9.352329 4.356311 21 6 0 3.059335 7.586278 6.291723 22 6 0 2.276056 6.926768 7.357079 23 6 0 0.975906 5.536125 8.857411 24 6 0 1.308874 6.770031 9.345531 25 6 0 0.949582 7.317671 10.667250 26 6 0 0.334631 6.521065 11.642177 27 6 0 -0.006386 7.050526 12.876485 28 6 0 0.270976 8.394676 13.152914 29 6 0 0.890068 9.199493 12.190656 30 6 0 1.225438 8.659664 10.957980 31 6 0 -0.079676 8.948461 14.433027 32 1 0 4.240183 5.626613 0.413507 33 1 0 6.002618 8.815466 2.436789 34 1 0 0.824400 6.471848 4.695377 35 1 0 -0.477018 10.448598 4.576525 36 1 0 3.686037 8.378502 6.689135 37 1 0 0.399282 4.753545 9.328240 38 1 0 0.125925 5.475446 11.443475 39 1 0 -0.481441 6.430876 13.628548 40 1 0 1.103135 10.239267 12.412118 41 1 0 1.704687 9.273139 10.204436 42 1 0 5.314112 8.155709 4.821092 43 1 0 5.575870 6.399900 4.964215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948761 5.275397 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702184 5.073093 4.277822 0.977930 0.000000 6 N 7.609703 7.033320 3.892797 4.849940 4.159658 7 N 5.593565 5.976957 3.879463 2.771674 1.973411 8 N 5.646102 6.184050 2.862964 2.969151 2.552047 9 N 2.567209 5.636053 5.387356 4.192601 5.145539 10 N 9.353633 11.747425 12.360934 11.736824 12.702563 11 C 6.846680 6.505664 4.324948 4.048404 3.204884 12 C 6.914544 6.812574 2.890987 4.276303 3.808555 13 C 4.691265 6.140985 2.742978 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671661 3.696575 2.422874 2.479937 2.917027 16 C 3.528518 2.338260 3.594808 2.807081 3.128777 17 C 4.628046 1.341141 3.982686 4.132826 4.346227 18 C 5.557212 2.407968 3.567730 5.048788 5.304171 19 C 5.759090 3.568191 2.346883 4.837983 5.071908 20 C 5.091407 4.064757 1.349692 3.787189 4.027861 21 C 2.868256 4.861959 3.276766 2.400160 3.206099 22 C 1.743937 5.000289 4.699226 2.898057 3.851238 23 C 1.714405 5.956629 7.080398 4.493685 5.400064 24 C 2.543601 6.140012 6.698591 4.927137 5.886537 25 C 3.989321 7.170799 7.764353 6.382782 7.345899 26 C 4.702002 8.073368 9.099639 7.342289 8.292087 27 C 6.078082 9.158699 10.152933 8.677726 9.634429 28 C 6.764620 9.436277 10.048123 9.152251 10.117569 29 C 6.301511 8.688742 8.864919 8.413097 9.369146 30 C 4.985030 7.536746 7.642643 7.028044 7.982735 31 C 8.198352 10.700460 11.314155 10.583360 11.548992 32 H 7.358985 6.765593 5.284493 4.628841 3.693244 33 H 7.415749 7.306739 2.672496 4.961339 4.648537 34 H 2.934992 2.589070 4.469953 2.438556 2.763222 35 H 6.161316 2.685848 4.499675 6.011726 6.319826 36 H 3.746358 5.606574 3.097214 3.329707 4.066619 37 H 2.445289 6.537962 8.108810 5.261947 6.110271 38 H 4.423422 8.101345 9.425849 7.190320 8.107816 39 H 6.776776 9.935907 11.167072 9.469449 10.413582 40 H 7.129246 9.155772 9.016907 9.036731 9.975723 41 H 4.920660 7.095855 6.719850 6.584384 7.511642 42 H 5.275679 6.510883 2.259380 3.356463 3.551137 43 H 4.719978 6.963453 3.799548 2.589457 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618923 6.142591 0.000000 10 N 15.688867 14.233523 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431647 1.454621 4.895381 12.339100 14 C 4.488136 2.870351 2.438682 3.775505 11.377074 15 C 4.924406 3.711829 3.270468 3.608106 10.991688 16 C 5.565826 4.207836 4.201850 4.021691 11.134778 17 C 6.147572 5.150036 5.129413 4.815629 11.372536 18 C 6.398118 5.809595 5.488331 5.079294 11.233239 19 C 5.606513 5.273235 4.685770 5.041370 11.463945 20 C 4.703044 4.188593 3.472967 4.541487 11.511501 21 C 5.780636 4.331208 3.757642 2.409539 9.954888 22 C 7.087866 5.393831 5.042955 1.300279 8.874970 23 C 9.193832 7.252280 7.176967 2.307884 7.766437 24 C 9.304452 7.564463 7.249336 1.377683 6.863678 25 C 10.632736 8.976961 8.576165 2.459519 5.388706 26 C 11.809122 10.034563 9.738482 3.740806 4.831559 27 C 13.044712 11.337144 10.974266 4.879435 3.508943 28 C 13.219844 11.685834 11.179295 5.072689 2.596043 29 C 12.190249 10.801963 10.192240 4.226142 3.509796 30 C 10.861614 9.427697 8.851499 2.840423 4.833351 31 C 14.582156 13.094844 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182820 33 H 2.152160 3.226364 2.129239 7.331996 14.510167 34 H 5.894991 4.214737 4.477260 4.116584 11.220724 35 H 7.441437 6.894004 6.567412 5.477813 10.938756 36 H 6.024827 4.877575 4.033137 2.565616 9.716581 37 H 10.052835 8.029281 8.069305 3.351046 7.730370 38 H 11.846874 9.943948 9.783190 4.094968 5.635285 39 H 13.955641 12.176029 11.877786 5.845012 3.487529 40 H 12.512570 11.281431 10.571939 4.860838 3.489038 41 H 10.084630 8.801813 8.125696 2.466593 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125103 43 H 4.147166 2.791324 2.085828 5.110482 12.428351 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621128 1.516426 0.000000 15 C 4.647912 4.124062 2.680293 1.557453 0.000000 16 C 5.049921 5.058955 3.892550 2.586948 1.483312 17 C 5.760116 5.748441 4.984270 3.820740 2.455872 18 C 6.313661 5.870165 5.296403 4.363825 2.818296 19 C 5.746455 4.919449 4.477553 3.860361 2.418093 20 C 4.810184 3.856828 3.151130 2.664017 1.473462 21 C 5.480402 4.792415 2.596563 1.471149 1.575846 22 C 6.615747 6.176486 3.879455 2.616818 2.673012 23 C 8.507637 8.405156 6.081000 4.784747 4.870117 24 C 8.801965 8.378534 6.031582 4.829487 4.729150 25 C 10.202453 9.648815 7.308516 6.184284 5.972974 26 C 11.285511 10.869164 8.485102 7.328247 7.194302 27 C 12.578950 12.061823 9.689601 8.579902 8.373467 28 C 12.890050 12.166687 9.868000 8.845865 8.517318 29 C 11.964002 11.098966 8.885339 7.933999 7.524300 30 C 10.598091 9.794284 7.557686 6.563157 6.189230 31 C 14.290106 13.506020 11.229955 10.244080 9.880331 32 H 1.080290 3.136232 4.463325 4.878593 5.415064 33 H 3.151653 1.080343 2.873780 4.066942 4.436003 34 H 5.147548 5.493074 4.171405 2.767514 2.225507 35 H 7.380591 6.918965 6.322497 5.350972 3.796151 36 H 5.950128 4.885926 2.759037 2.183465 2.210291 37 H 9.279433 9.328199 7.024294 5.724353 5.842018 38 H 11.210368 10.981388 8.581486 7.379696 7.365471 39 H 13.431309 13.001466 10.604249 9.474261 9.314106 40 H 12.396167 11.381499 9.273434 8.418416 7.926521 41 H 9.922817 8.983634 6.847469 5.938802 5.480186 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898656 3.169930 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730668 4.053868 3.626883 2.650190 22 C 3.092065 4.135614 4.650924 4.581428 3.877635 23 C 4.717875 5.570415 6.309122 6.613157 6.136979 24 C 4.832093 5.572800 6.002666 6.183081 5.778282 25 C 6.092434 6.659728 6.901228 7.105762 6.848093 26 C 7.170101 7.726152 8.081726 8.394991 8.155453 27 C 8.378359 8.831603 9.054313 9.368302 9.219873 28 C 8.653542 9.007925 9.004745 9.229070 9.165645 29 C 7.795578 8.123165 7.972095 8.082853 8.033440 30 C 6.481400 6.907577 6.852193 6.937607 6.791344 31 C 10.020896 10.304091 10.217825 10.446481 10.450553 32 H 5.575799 6.209436 6.889944 6.476521 5.649850 33 H 5.543315 6.148768 6.025337 4.906018 3.891000 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727877 37 H 5.536808 6.331524 7.160074 7.571318 7.140293 38 H 7.223361 7.854077 8.393069 8.769652 8.466652 39 H 9.243789 9.698689 9.993630 10.365057 10.216827 40 H 8.290527 8.529892 8.197611 8.226372 8.252837 41 H 5.926689 6.327109 6.120589 6.070900 5.926312 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307781 7.332216 9.053353 9.470007 10.900778 33 H 5.003432 6.454742 8.788987 8.599172 9.773282 34 H 2.963985 3.065765 4.268613 4.684822 6.032773 35 H 4.862157 5.264426 6.676029 6.282092 6.995343 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931602 3.482909 1.080095 2.212210 2.944574 38 H 6.292937 4.840251 2.722843 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146680 42 H 2.751549 4.143828 6.478744 6.199402 7.343636 43 H 3.082647 4.110007 6.087918 6.127004 7.400638 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922098 13.243364 13.627518 12.754998 11.378664 33 H 11.051223 12.174169 12.159939 11.019236 9.770180 34 H 6.964218 8.243519 8.691000 7.976439 6.645869 35 H 8.124514 8.980964 8.850567 7.836082 6.842632 36 H 6.262159 7.326719 7.310496 6.225609 4.935245 37 H 2.912492 4.246260 5.282274 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602006 9.716917 9.742155 8.658644 7.391388 43 H 8.490021 9.705097 9.958706 9.056264 7.743256 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450714 4.167569 0.000000 34 H 10.088251 5.542238 6.116183 0.000000 35 H 9.977922 7.926805 7.016500 4.185971 0.000000 36 H 8.629793 6.874844 4.862091 3.974842 5.106804 37 H 6.624618 9.746139 9.766712 4.959507 7.468622 38 H 4.587105 11.773281 11.261068 6.856932 8.500046 39 H 2.673357 14.056240 13.152367 9.028203 9.903596 40 H 2.673816 13.231943 11.204434 8.591812 7.996075 41 H 4.601124 10.751194 8.889208 6.242745 6.149384 42 H 11.050371 5.193887 2.567922 4.796739 6.233324 43 H 11.319839 4.805307 3.522067 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611043 2.251684 0.000000 39 H 8.325658 4.699123 2.460952 0.000000 40 H 6.548769 6.332366 4.958549 4.300514 0.000000 41 H 4.133215 4.785240 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829329 10.683387 8.927330 43 H 3.234452 6.967945 8.516885 10.571785 9.498282 41 42 43 41 H 0.000000 42 H 6.577004 0.000000 43 H 7.120497 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267952 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5483195872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000010 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2118 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000000257 -0.000000832 2 9 -0.000000380 0.000000600 0.000000403 3 9 -0.000000658 0.000001418 0.000000646 4 8 0.000000180 0.000000925 -0.000000849 5 1 0.000000097 0.000001275 -0.000000891 6 7 -0.000000516 0.000002795 -0.000000518 7 7 -0.000000062 0.000002081 -0.000000733 8 7 -0.000000319 0.000001785 -0.000000441 9 7 0.000000118 -0.000000604 -0.000000037 10 7 0.000000429 -0.000003610 0.000000885 11 6 -0.000000274 0.000002551 -0.000000586 12 6 -0.000000417 0.000002231 -0.000000058 13 6 -0.000000174 0.000001345 -0.000000401 14 6 -0.000000009 0.000000967 -0.000000368 15 6 -0.000000272 0.000000755 0.000000086 16 6 -0.000000201 0.000000739 0.000000070 17 6 -0.000000251 0.000000707 0.000000512 18 6 -0.000000672 0.000000656 0.000000992 19 6 -0.000000650 0.000001088 0.000000993 20 6 -0.000000349 0.000000921 0.000000646 21 6 -0.000000083 0.000000347 -0.000000061 22 6 0.000000163 -0.000000157 -0.000000208 23 6 0.000000529 -0.000000929 -0.000000705 24 6 0.000000358 -0.000001007 -0.000000227 25 6 0.000000362 -0.000001576 0.000000015 26 6 0.000000576 -0.000002082 -0.000000282 27 6 0.000000570 -0.000002535 0.000000014 28 6 0.000000400 -0.000002661 0.000000435 29 6 0.000000171 -0.000002179 0.000000776 30 6 0.000000180 -0.000001731 0.000000457 31 6 0.000000412 -0.000003204 0.000000722 32 1 -0.000000227 0.000002784 -0.000000918 33 1 -0.000000564 0.000002334 0.000000141 34 1 -0.000000006 0.000000644 -0.000000316 35 1 -0.000000638 0.000000450 0.000001300 36 1 -0.000000156 0.000000327 0.000000164 37 1 0.000000661 -0.000001203 -0.000000920 38 1 0.000000713 -0.000002023 -0.000000627 39 1 0.000000743 -0.000002946 -0.000000219 40 1 0.000000049 -0.000002258 0.000001087 41 1 0.000000028 -0.000001316 0.000000664 42 1 -0.000000284 0.000001274 -0.000000054 43 1 0.000000040 0.000001281 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000031 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 69 DE= -1.32D-11 DEPred=-4.54D-11 R= 2.91D-01 Trust test= 2.91D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00212 0.00303 0.00932 0.01053 Eigenvalues --- 0.01264 0.01575 0.01627 0.01685 0.01817 Eigenvalues --- 0.01866 0.01885 0.01958 0.02056 0.02066 Eigenvalues --- 0.02110 0.02145 0.02153 0.02182 0.02197 Eigenvalues --- 0.02209 0.02247 0.02259 0.02352 0.02454 Eigenvalues --- 0.02495 0.02545 0.02580 0.02620 0.03012 Eigenvalues --- 0.03299 0.03520 0.04049 0.05217 0.05641 Eigenvalues --- 0.05962 0.06378 0.06660 0.07415 0.08067 Eigenvalues --- 0.08413 0.09160 0.10095 0.10373 0.12621 Eigenvalues --- 0.13674 0.15356 0.15732 0.15875 0.15978 Eigenvalues --- 0.16000 0.16005 0.16011 0.16021 0.16189 Eigenvalues --- 0.16752 0.16965 0.18199 0.20733 0.20986 Eigenvalues --- 0.22002 0.22560 0.22869 0.22946 0.23747 Eigenvalues --- 0.23930 0.24240 0.24563 0.24811 0.24982 Eigenvalues --- 0.25157 0.25764 0.26294 0.27154 0.28477 Eigenvalues --- 0.29708 0.30620 0.31065 0.31544 0.33099 Eigenvalues --- 0.33266 0.33745 0.34334 0.34823 0.35017 Eigenvalues --- 0.35099 0.35223 0.35325 0.35383 0.35407 Eigenvalues --- 0.35446 0.35529 0.35702 0.35761 0.36000 Eigenvalues --- 0.36128 0.36445 0.37715 0.40324 0.42195 Eigenvalues --- 0.42511 0.44278 0.45264 0.45813 0.46403 Eigenvalues --- 0.46523 0.47764 0.48885 0.49341 0.49775 Eigenvalues --- 0.50927 0.51439 0.51859 0.52494 0.53820 Eigenvalues --- 0.55111 0.56161 0.57023 0.58788 0.62642 Eigenvalues --- 0.64903 0.67275 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.46683397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76683 0.23317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 -0.00000 0.00000 0.00000 2.74884 R13 2.45717 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0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.308438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606845 5.318270 7.278280 2 9 0 -1.117586 7.949369 3.830027 3 9 0 3.886697 9.618559 3.858110 4 8 0 3.104097 5.630770 4.900759 5 1 0 3.259499 5.388347 3.966185 6 7 0 5.281240 7.428707 0.957485 7 7 0 4.376824 6.028882 2.470976 8 7 0 4.959884 7.077846 3.090265 9 7 0 2.045535 7.545522 8.477222 10 7 0 -0.362096 9.394127 15.463701 11 6 0 4.592450 6.286004 1.193327 12 6 0 5.490408 7.901362 2.173724 13 6 0 4.932938 7.176716 4.541272 14 6 0 3.528691 6.933772 5.059554 15 6 0 2.414505 8.012835 4.918590 16 6 0 1.056037 7.523328 4.579237 17 6 0 0.112346 8.380437 4.146426 18 6 0 0.347012 9.811568 4.260698 19 6 0 1.636151 10.187595 4.203218 20 6 0 2.660903 9.352325 4.356323 21 6 0 3.059354 7.586269 6.291727 22 6 0 2.276079 6.926757 7.357085 23 6 0 0.975938 5.536110 8.857421 24 6 0 1.308892 6.770023 9.345535 25 6 0 0.949588 7.317669 10.667248 26 6 0 0.334615 6.521071 11.642169 27 6 0 -0.006414 7.050538 12.876470 28 6 0 0.270954 8.394687 13.152899 29 6 0 0.890067 9.199496 12.190648 30 6 0 1.225450 8.659660 10.957978 31 6 0 -0.079712 8.948479 14.433005 32 1 0 4.240136 5.626641 0.413492 33 1 0 6.002623 8.815462 2.436778 34 1 0 0.824408 6.471843 4.695394 35 1 0 -0.477010 10.448593 4.576566 36 1 0 3.686058 8.378493 6.689136 37 1 0 0.399322 4.753527 9.328253 38 1 0 0.125901 5.475453 11.443466 39 1 0 -0.481486 6.430895 13.628528 40 1 0 1.103139 10.239269 12.412110 41 1 0 1.704714 9.273129 10.204439 42 1 0 5.314123 8.155702 4.821082 43 1 0 5.575879 6.399892 4.964193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122074 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827017 4.934063 4.195479 0.000000 5 H 3.702182 5.073089 4.277821 0.977930 0.000000 6 N 7.609703 7.033318 3.892792 4.849943 4.159662 7 N 5.593561 5.976941 3.879452 2.771673 1.973410 8 N 5.646101 6.184047 2.862961 2.969152 2.552048 9 N 2.567210 5.636030 5.387350 4.192602 5.145538 10 N 9.353633 11.747359 12.360920 11.736826 12.702563 11 C 6.846678 6.505650 4.324937 4.048405 3.204885 12 C 6.914545 6.812578 2.890988 4.276306 3.808558 13 C 4.691262 6.140985 2.742978 2.421536 2.515828 14 C 3.350535 4.912338 2.963059 1.379605 1.912135 15 C 3.671666 3.696574 2.422874 2.479937 2.917024 16 C 3.528527 2.338260 3.594809 2.807081 3.128773 17 C 4.628056 1.341141 3.982687 4.132827 4.346223 18 C 5.557221 2.407968 3.567730 5.048789 5.304168 19 C 5.759097 3.568192 2.346883 4.837984 5.071905 20 C 5.091411 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000283 4.699225 2.898057 3.851237 23 C 1.714405 5.956622 7.080396 4.493684 5.400063 24 C 2.543601 6.139989 6.698586 4.927138 5.886536 25 C 3.989322 7.170762 7.764345 6.382784 7.345898 26 C 4.702002 8.073319 9.099631 7.342293 8.292089 27 C 6.078083 9.158642 10.152923 8.677729 9.634431 28 C 6.764621 9.436222 10.048112 9.152254 10.117569 29 C 6.301511 8.688697 8.864907 8.413098 9.369144 30 C 4.985031 7.536711 7.642633 7.028043 7.982733 31 C 8.198352 10.700399 11.314142 10.583362 11.548991 32 H 7.358983 6.765571 5.284480 4.628841 3.693245 33 H 7.415751 7.306752 2.672507 4.961342 4.648541 34 H 2.935002 2.589070 4.469953 2.438557 2.763218 35 H 6.161325 2.685848 4.499675 6.011726 6.319822 36 H 3.746356 5.606571 3.097213 3.329707 4.066619 37 H 2.445288 6.537958 8.108809 5.261945 6.110269 38 H 4.423423 8.101293 9.425843 7.190326 8.107820 39 H 6.776777 9.935844 11.167062 9.469453 10.413585 40 H 7.129247 9.155730 9.016894 9.036730 9.975720 41 H 4.920661 7.095833 6.719841 6.584381 7.511638 42 H 5.275676 6.510886 2.259383 3.356463 3.551139 43 H 4.719972 6.963453 3.799549 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618919 6.142593 0.000000 10 N 15.688863 14.233521 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192208 14.598070 13 C 3.609480 2.431648 1.454621 4.895387 12.339115 14 C 4.488136 2.870346 2.438682 3.775506 11.377075 15 C 4.924402 3.711816 3.270464 3.608099 10.991671 16 C 5.565823 4.207821 4.201847 4.021677 11.134745 17 C 6.147569 5.150020 5.129410 4.815609 11.372483 18 C 6.398113 5.809578 5.488328 5.079273 11.233181 19 C 5.606507 5.273220 4.685767 5.041354 11.463902 20 C 4.703039 4.188578 3.472963 4.541477 11.511477 21 C 5.780635 4.331202 3.757641 2.409539 9.954887 22 C 7.087865 5.393827 5.042955 1.300279 8.874970 23 C 9.193832 7.252277 7.176968 2.307883 7.766438 24 C 9.304451 7.564460 7.249338 1.377683 6.863678 25 C 10.632735 8.976959 8.576168 2.459519 5.388706 26 C 11.809123 10.034564 9.738489 3.740807 4.831559 27 C 13.044712 11.337145 10.974273 4.879436 3.508943 28 C 13.219842 11.685832 11.179299 5.072689 2.596043 29 C 12.190244 10.801957 10.192241 4.226141 3.509796 30 C 10.861609 9.427691 8.851499 2.840422 4.833351 31 C 14.582152 13.094842 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574503 16.182808 33 H 2.152160 3.226364 2.129240 7.332001 14.510176 34 H 5.894990 4.214725 4.477258 4.116571 11.220693 35 H 7.441432 6.893987 6.567408 5.477789 10.938684 36 H 6.024826 4.877571 4.033137 2.565620 9.716586 37 H 10.052835 8.029278 8.069305 3.351046 7.730371 38 H 11.846878 9.943952 9.783200 4.094971 5.635285 39 H 13.955643 12.176031 11.877796 5.845014 3.487529 40 H 12.512563 11.281423 10.571938 4.860836 3.489038 41 H 10.084622 8.801804 8.125692 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125117 43 H 4.147166 2.791328 2.085828 5.110495 12.428380 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621130 1.516426 0.000000 15 C 4.647901 4.124063 2.680293 1.557453 0.000000 16 C 5.049909 5.058957 3.892550 2.586948 1.483311 17 C 5.760102 5.748444 4.984270 3.820740 2.455871 18 C 6.313645 5.870167 5.296403 4.363824 2.818295 19 C 5.746439 4.919452 4.477553 3.860361 2.418093 20 C 4.810171 3.856829 3.151130 2.664017 1.473462 21 C 5.480397 4.792416 2.596563 1.471149 1.575847 22 C 6.615743 6.176488 3.879457 2.616818 2.673010 23 C 8.507634 8.405157 6.081002 4.784747 4.870116 24 C 8.801961 8.378537 6.031588 4.829488 4.729143 25 C 10.202449 9.648818 7.308524 6.184285 5.972964 26 C 11.285509 10.869170 8.485115 7.328251 7.194290 27 C 12.578947 12.061830 9.689616 8.579906 8.373453 28 C 12.890044 12.166690 9.868012 8.845867 8.517303 29 C 11.963994 11.098966 8.885347 7.933999 7.524287 30 C 10.598082 9.794284 7.557692 6.563156 6.189220 31 C 14.290100 13.506023 11.229968 10.244081 9.880315 32 H 1.080290 3.136232 4.463325 4.878589 5.415049 33 H 3.151653 1.080343 2.873779 4.066946 4.436011 34 H 5.147539 5.493078 4.171405 2.767515 2.225507 35 H 7.380575 6.918968 6.322497 5.350971 3.796151 36 H 5.950124 4.885927 2.759040 2.183466 2.210291 37 H 9.279431 9.328200 7.024295 5.724353 5.842018 38 H 11.210370 10.981397 8.581502 7.379702 7.365460 39 H 13.431308 13.001474 10.604266 9.474266 9.314092 40 H 12.396156 11.381498 9.273440 8.418414 7.926508 41 H 9.922806 8.983630 6.847470 5.938799 5.480177 42 H 4.144538 2.665384 1.087203 2.176637 2.904772 43 H 3.898658 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626883 2.650190 22 C 3.092061 4.135609 4.650919 4.581425 3.877633 23 C 4.717872 5.570409 6.309116 6.613153 6.136976 24 C 4.832080 5.572781 6.002647 6.183067 5.778274 25 C 6.092414 6.659697 6.901196 7.105739 6.848079 26 C 7.170075 7.726112 8.081685 8.394962 8.155437 27 C 8.378330 8.831558 9.054265 9.368268 9.219854 28 C 8.653514 9.007881 9.004697 9.229034 9.165624 29 C 7.795554 8.123129 7.972054 8.082822 8.033421 30 C 6.481380 6.907548 6.852160 6.937582 6.791329 31 C 10.020865 10.304042 10.217771 10.446441 10.450530 32 H 5.575781 6.209415 6.889921 6.476501 5.649833 33 H 5.543325 6.148780 6.025350 4.906031 3.891011 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370382 3.695234 2.727876 37 H 5.536807 6.331521 7.160071 7.571316 7.140292 38 H 7.223336 7.854037 8.393028 8.769625 8.466637 39 H 9.243757 9.698639 9.993577 10.365020 10.216806 40 H 8.290504 8.529857 8.197571 8.226340 8.252818 41 H 5.926676 6.327090 6.120566 6.070882 5.926300 42 H 4.311575 5.250156 5.265748 4.247096 2.947453 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401154 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953601 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307775 7.332210 9.053349 9.470000 10.900770 33 H 5.003436 6.454747 8.788991 8.599177 9.773289 34 H 2.963985 3.065762 4.268609 4.684810 6.032754 35 H 4.862155 5.264420 6.676022 6.282069 6.995304 36 H 1.085500 2.131134 4.486128 3.910824 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156443 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751550 4.143830 6.478745 6.199407 7.343644 43 H 3.082650 4.110011 6.087922 6.127016 7.400656 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922092 13.243356 13.627508 12.754985 11.378652 33 H 11.051233 12.174180 12.159947 11.019241 9.770184 34 H 6.964194 8.243492 8.690974 7.976417 6.645851 35 H 8.124464 8.980905 8.850507 7.836032 6.842593 36 H 6.262166 7.326726 7.310501 6.225612 4.935246 37 H 2.912491 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602019 9.716932 9.742167 8.658653 7.391394 43 H 8.490046 9.705125 9.958731 9.056282 7.743270 31 32 33 34 35 31 C 0.000000 32 H 15.041357 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088222 5.542224 6.116192 0.000000 35 H 9.977855 7.926782 7.016513 4.185971 0.000000 36 H 8.629798 6.874838 4.862095 3.974841 5.106800 37 H 6.624620 9.746135 9.766715 4.959505 7.468619 38 H 4.587105 11.773279 11.261081 6.856907 8.499996 39 H 2.673357 14.056234 13.152379 9.028173 9.903531 40 H 2.673816 13.231928 11.204437 8.591792 7.996027 41 H 4.601124 10.751181 8.889209 6.242733 6.149357 42 H 11.050385 5.193886 2.567922 4.796740 6.233326 43 H 11.319867 4.805311 3.522062 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611052 2.251679 0.000000 39 H 8.325666 4.699122 2.460952 0.000000 40 H 6.548770 6.332369 4.958548 4.300514 0.000000 41 H 4.133213 4.785243 4.295367 4.958039 2.483773 42 H 2.487942 7.486298 8.829345 10.683404 8.927336 43 H 3.234457 6.967946 8.516913 10.571817 9.498298 41 42 43 41 H 0.000000 42 H 6.577005 0.000000 43 H 7.120504 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267965 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5493384520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000041 -0.000024 0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1773 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3204 1150. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000000259 -0.000000817 2 9 -0.000000300 0.000000639 0.000000393 3 9 -0.000000543 0.000001427 0.000000599 4 8 0.000000200 0.000000904 -0.000000865 5 1 0.000000081 0.000001330 -0.000000866 6 7 -0.000000447 0.000002749 -0.000000133 7 7 -0.000000123 0.000001821 -0.000000917 8 7 -0.000000205 0.000002124 -0.000000339 9 7 0.000000152 -0.000000641 0.000000044 10 7 0.000000493 -0.000003661 0.000000914 11 6 -0.000000240 0.000002528 -0.000000718 12 6 -0.000000485 0.000002325 -0.000000409 13 6 -0.000000166 0.000001335 -0.000000361 14 6 -0.000000135 0.000000747 -0.000000349 15 6 -0.000000147 0.000000873 0.000000311 16 6 -0.000000213 0.000000712 0.000000098 17 6 -0.000000437 0.000000484 0.000000457 18 6 -0.000000392 0.000000988 0.000000949 19 6 -0.000000607 0.000000704 0.000001007 20 6 -0.000000677 0.000001186 0.000000620 21 6 -0.000000034 0.000000447 -0.000000228 22 6 0.000000118 -0.000000133 -0.000000250 23 6 0.000000518 -0.000000838 -0.000000734 24 6 0.000000298 -0.000001070 -0.000000157 25 6 0.000000335 -0.000001599 -0.000000010 26 6 0.000000645 -0.000002046 -0.000000391 27 6 0.000000569 -0.000002747 -0.000000014 28 6 0.000000437 -0.000002721 0.000000360 29 6 0.000000276 -0.000002069 0.000000550 30 6 0.000000114 -0.000001790 0.000000430 31 6 0.000000288 -0.000003038 0.000000981 32 1 -0.000000205 0.000002752 -0.000000888 33 1 -0.000000610 0.000002279 0.000000178 34 1 -0.000000008 0.000000594 -0.000000313 35 1 -0.000000710 0.000000449 0.000001306 36 1 -0.000000118 0.000000314 0.000000205 37 1 0.000000672 -0.000001173 -0.000000903 38 1 0.000000748 -0.000002022 -0.000000596 39 1 0.000000770 -0.000002955 -0.000000160 40 1 0.000000024 -0.000002221 0.000001118 41 1 -0.000000014 -0.000001308 0.000000668 42 1 -0.000000300 0.000001333 -0.000000041 43 1 0.000000077 0.000001249 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000078 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 70 DE= -4.55D-12 DEPred=-4.31D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00213 0.00365 0.00911 0.01052 Eigenvalues --- 0.01287 0.01569 0.01626 0.01684 0.01818 Eigenvalues --- 0.01858 0.01879 0.01964 0.02057 0.02066 Eigenvalues --- 0.02110 0.02145 0.02153 0.02182 0.02197 Eigenvalues --- 0.02209 0.02247 0.02260 0.02350 0.02462 Eigenvalues --- 0.02495 0.02545 0.02584 0.02623 0.03012 Eigenvalues --- 0.03411 0.03566 0.04070 0.05252 0.05635 Eigenvalues --- 0.05962 0.06366 0.06683 0.07401 0.08058 Eigenvalues --- 0.08421 0.09158 0.10039 0.10327 0.12695 Eigenvalues --- 0.13716 0.15355 0.15715 0.15871 0.15977 Eigenvalues --- 0.16000 0.16004 0.16010 0.16015 0.16185 Eigenvalues --- 0.16759 0.16992 0.18131 0.20713 0.20973 Eigenvalues --- 0.21992 0.22562 0.22870 0.22925 0.23727 Eigenvalues --- 0.23929 0.24241 0.24544 0.24821 0.24981 Eigenvalues --- 0.25161 0.25759 0.26314 0.27211 0.28432 Eigenvalues --- 0.29804 0.30560 0.31076 0.31572 0.33076 Eigenvalues --- 0.33275 0.33750 0.34348 0.34835 0.35016 Eigenvalues --- 0.35106 0.35221 0.35336 0.35379 0.35405 Eigenvalues --- 0.35447 0.35524 0.35695 0.35780 0.36000 Eigenvalues --- 0.36132 0.36483 0.37658 0.40323 0.42206 Eigenvalues --- 0.42510 0.44066 0.45245 0.45811 0.46366 Eigenvalues --- 0.46536 0.47813 0.48788 0.49348 0.49810 Eigenvalues --- 0.51087 0.51460 0.51838 0.52494 0.53815 Eigenvalues --- 0.55199 0.56119 0.57048 0.58813 0.62561 Eigenvalues --- 0.64858 0.67383 1.29825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.09631745D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92147204D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 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R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64356 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 -0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 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-2.03625 D59 -0.19979 0.00000 0.00000 -0.00000 -0.00000 -0.19979 D60 -2.55438 -0.00000 0.00000 -0.00000 -0.00000 -2.55438 D61 2.32393 0.00000 0.00000 0.00000 0.00000 2.32393 D62 -0.03066 0.00000 0.00000 -0.00000 -0.00000 -0.03066 D63 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D64 -0.20761 0.00000 0.00000 -0.00000 -0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 0.00000 0.00000 -0.02066 D66 2.91919 0.00000 0.00000 0.00000 0.00000 2.91919 D67 -2.82813 0.00000 0.00000 0.00000 0.00000 -2.82812 D68 0.52134 0.00000 0.00000 0.00000 0.00000 0.52135 D69 0.51100 -0.00000 0.00000 0.00000 0.00000 0.51100 D70 -2.42272 -0.00000 0.00000 0.00000 0.00000 -2.42272 D71 -0.27566 0.00000 0.00000 -0.00000 -0.00000 -0.27566 D72 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 D73 2.73402 -0.00000 0.00000 -0.00000 -0.00000 2.73402 D74 -0.25440 0.00000 0.00000 -0.00000 -0.00000 -0.25440 D75 -0.12951 -0.00000 0.00000 -0.00003 -0.00003 -0.12954 D76 2.99915 -0.00000 0.00000 -0.00003 -0.00003 2.99912 D77 1.18853 -0.00000 0.00000 -0.00003 -0.00003 1.18850 D78 -1.96599 -0.00000 0.00000 -0.00003 -0.00003 -1.96602 D79 -2.74432 0.00000 0.00000 -0.00002 -0.00002 -2.74434 D80 0.38434 -0.00000 0.00000 -0.00003 -0.00003 0.38432 D81 0.01034 0.00000 0.00000 0.00000 0.00000 0.01035 D82 -3.13917 0.00000 0.00000 0.00001 0.00001 -3.13917 D83 -3.12632 -0.00000 0.00000 0.00000 0.00000 -3.12632 D84 0.00735 0.00000 0.00000 0.00001 0.00001 0.00736 D85 -3.01465 0.00000 0.00000 0.00006 0.00006 -3.01460 D86 0.12779 0.00000 0.00000 0.00005 0.00005 0.12785 D87 0.13519 0.00000 0.00000 0.00005 0.00005 0.13525 D88 -3.00555 0.00000 0.00000 0.00005 0.00005 -3.00550 D89 -3.13349 -0.00000 0.00000 -0.00000 -0.00000 -3.13349 D90 0.01732 -0.00000 0.00000 0.00000 0.00000 0.01733 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00001 0.00001 -3.12511 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.539327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606767 5.318303 7.278254 2 9 0 -1.117587 7.949377 3.829956 3 9 0 3.886695 9.618560 3.858100 4 8 0 3.104076 5.630779 4.900760 5 1 0 3.259495 5.388350 3.966190 6 7 0 5.281292 7.428680 0.957511 7 7 0 4.376861 6.028861 2.471000 8 7 0 4.959897 7.077839 3.090289 9 7 0 2.045508 7.545534 8.477218 10 7 0 -0.362000 9.394082 15.463755 11 6 0 4.592510 6.285971 1.193352 12 6 0 5.490430 7.901351 2.173749 13 6 0 4.932924 7.176723 4.541294 14 6 0 3.528670 6.933781 5.059555 15 6 0 2.414487 8.012846 4.918574 16 6 0 1.056023 7.523339 4.579203 17 6 0 0.112340 8.380446 4.146371 18 6 0 0.347005 9.811578 4.260638 19 6 0 1.636145 10.187601 4.203175 20 6 0 2.660894 9.352332 4.356300 21 6 0 3.059318 7.586284 6.291719 22 6 0 2.276033 6.926777 7.357073 23 6 0 0.975874 5.536138 8.857401 24 6 0 1.308856 6.770038 9.345527 25 6 0 0.949576 7.317673 10.667252 26 6 0 0.334656 6.521056 11.642190 27 6 0 -0.006348 7.050512 12.876503 28 6 0 0.270994 8.394667 13.152927 29 6 0 0.890056 9.199494 12.190658 30 6 0 1.225414 8.659670 10.957976 31 6 0 -0.079642 8.948446 14.433047 32 1 0 4.240219 5.626596 0.413518 33 1 0 6.002629 8.815459 2.436804 34 1 0 0.824391 6.471854 4.695361 35 1 0 -0.477021 10.448606 4.576490 36 1 0 3.686020 8.378507 6.689134 37 1 0 0.399243 4.753563 9.328228 38 1 0 0.125969 5.475432 11.443493 39 1 0 -0.481378 6.430854 13.628576 40 1 0 1.103109 10.239272 12.412116 41 1 0 1.704640 9.273153 10.204424 42 1 0 5.314101 8.155712 4.821103 43 1 0 5.575860 6.399904 4.964234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122051 0.000000 3 F 5.948759 5.275396 0.000000 4 O 2.827022 4.934061 4.195477 0.000000 5 H 3.702186 5.073093 4.277820 0.977930 0.000000 6 N 7.609706 7.033330 3.892800 4.849941 4.159659 7 N 5.593568 5.976965 3.879465 2.771675 1.973412 8 N 5.646105 6.184052 2.862964 2.969151 2.552047 9 N 2.567210 5.636072 5.387361 4.192601 5.145540 10 N 9.353633 11.747483 12.360948 11.736822 12.702563 11 C 6.846683 6.505675 4.324951 4.048405 3.204884 12 C 6.914546 6.812578 2.890989 4.276303 3.808555 13 C 4.691268 6.140984 2.742977 2.421537 2.515828 14 C 3.350538 4.912337 2.963059 1.379604 1.912135 15 C 3.671657 3.696575 2.422874 2.479938 2.917028 16 C 3.528510 2.338260 3.594808 2.807081 3.128778 17 C 4.628036 1.341141 3.982685 4.132826 4.346227 18 C 5.557204 2.407968 3.567729 5.048789 5.304172 19 C 5.759083 3.568191 2.346882 4.837983 5.071907 20 C 5.091403 4.064756 1.349692 3.787189 4.027861 21 C 2.868256 4.861959 3.276767 2.400160 3.206099 22 C 1.743937 5.000293 4.699228 2.898058 3.851239 23 C 1.714405 5.956635 7.080400 4.493686 5.400066 24 C 2.543601 6.140032 6.698596 4.927137 5.886537 25 C 3.989321 7.170832 7.764360 6.382782 7.345899 26 C 4.702002 8.073420 9.099647 7.342286 8.292085 27 C 6.078082 9.158757 10.152943 8.677722 9.634428 28 C 6.764620 9.436325 10.048135 9.152250 10.117569 29 C 6.301510 8.688772 8.864930 8.413098 9.369148 30 C 4.985030 7.536766 7.642652 7.028045 7.982737 31 C 8.198352 10.700515 11.314168 10.583358 11.548992 32 H 7.358989 6.765608 5.284497 4.628842 3.693245 33 H 7.415750 7.306741 2.672496 4.961338 4.648536 34 H 2.934983 2.589069 4.469952 2.438557 2.763223 35 H 6.161307 2.685849 4.499675 6.011727 6.319827 36 H 3.746359 5.606576 3.097217 3.329707 4.066619 37 H 2.445289 6.537965 8.108811 5.261949 6.110273 38 H 4.423422 8.101406 9.425855 7.190313 8.107812 39 H 6.776777 9.935976 11.167082 9.469444 10.413579 40 H 7.129246 9.155795 9.016919 9.036733 9.975726 41 H 4.920659 7.095857 6.719859 6.584388 7.511646 42 H 5.275681 6.510880 2.259378 3.356463 3.551138 43 H 4.719985 6.963454 3.799547 2.589459 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187182 6.618924 6.142590 0.000000 10 N 15.688871 14.233524 13.667122 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818466 15.422448 12 C 1.321511 2.198775 1.341523 7.192205 14.598063 13 C 3.609480 2.431648 1.454621 4.895375 12.339087 14 C 4.488137 2.870353 2.438683 3.775504 11.377072 15 C 4.924413 3.711836 3.270470 3.608112 10.991703 16 C 5.565834 4.207844 4.201853 4.021703 11.134808 17 C 6.147581 5.150045 5.129416 4.815646 11.372582 18 C 6.398127 5.809603 5.488334 5.079312 11.233291 19 C 5.606521 5.273241 4.685772 5.041383 11.463984 20 C 4.703051 4.188598 3.472969 4.541495 11.511524 21 C 5.780639 4.331210 3.757642 2.409539 9.954888 22 C 7.087869 5.393834 5.042955 1.300279 8.874971 23 C 9.193835 7.252283 7.176967 2.307884 7.766437 24 C 9.304454 7.564464 7.249334 1.377683 6.863678 25 C 10.632739 8.976962 8.576162 2.459519 5.388706 26 C 11.809122 10.034560 9.738474 3.740804 4.831560 27 C 13.044713 11.337142 10.974258 4.879434 3.508943 28 C 13.219848 11.685835 11.179290 5.072689 2.596043 29 C 12.190255 10.801966 10.192239 4.226144 3.509797 30 C 10.861620 9.427701 8.851500 2.840425 4.833352 31 C 14.582160 13.094845 12.552063 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574517 16.182831 33 H 2.152160 3.226364 2.129239 7.331993 14.510161 34 H 5.894998 4.214744 4.477263 4.116595 11.220751 35 H 7.441447 6.894012 6.567415 5.477833 10.938821 36 H 6.024829 4.877576 4.033136 2.565613 9.716575 37 H 10.052838 8.029284 8.069306 3.351046 7.730369 38 H 11.846871 9.943942 9.783178 4.094965 5.635285 39 H 13.955640 12.176025 11.877775 5.845011 3.487529 40 H 12.512579 11.281436 10.571941 4.860840 3.489038 41 H 10.084638 8.801820 8.125701 2.466597 5.652096 42 H 3.931538 3.305283 2.069538 4.941983 12.125087 43 H 4.147165 2.791323 2.085827 5.110471 12.428324 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061888 3.621129 1.516426 0.000000 15 C 4.647920 4.124066 2.680293 1.557453 0.000000 16 C 5.049931 5.058959 3.892550 2.586948 1.483312 17 C 5.760128 5.748446 4.984270 3.820740 2.455872 18 C 6.313672 5.870170 5.296403 4.363825 2.818297 19 C 5.746463 4.919453 4.477552 3.860361 2.418093 20 C 4.810192 3.856832 3.151130 2.664018 1.473462 21 C 5.480405 4.792416 2.596561 1.471149 1.575845 22 C 6.615750 6.176487 3.879453 2.616818 2.673012 23 C 8.507641 8.405156 6.080999 4.784747 4.870118 24 C 8.801969 8.378534 6.031577 4.829486 4.729155 25 C 10.202457 9.648814 7.308507 6.184283 5.972983 26 C 11.285512 10.869158 8.485086 7.328243 7.194313 27 C 12.578952 12.061818 9.689585 8.579898 8.373480 28 C 12.890055 12.166685 9.867988 8.845863 8.517330 29 C 11.964009 11.098968 8.885334 7.934001 7.524309 30 C 10.598097 9.794287 7.557683 6.563159 6.189237 31 C 14.290112 13.506018 11.229942 10.244078 9.880346 32 H 1.080290 3.136232 4.463325 4.878596 5.415073 33 H 3.151653 1.080343 2.873779 4.066942 4.436005 34 H 5.147556 5.493078 4.171405 2.767514 2.225508 35 H 7.380602 6.918970 6.322497 5.350973 3.796152 36 H 5.950130 4.885927 2.759035 2.183465 2.210291 37 H 9.279438 9.328201 7.024294 5.724354 5.842019 38 H 11.210367 10.981378 8.581466 7.379689 7.365483 39 H 13.431311 13.001458 10.604229 9.474256 9.314122 40 H 12.396176 11.381504 9.273432 8.418419 7.926529 41 H 9.922825 8.983640 6.847473 5.938806 5.480189 42 H 4.144538 2.665385 1.087203 2.176635 2.904767 43 H 3.898654 3.169929 1.093477 2.117806 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730668 4.053870 3.626884 2.650190 22 C 3.092067 4.135617 4.650929 4.581431 3.877637 23 C 4.717878 5.570420 6.309127 6.613160 6.136981 24 C 4.832105 5.572817 6.002684 6.183094 5.778290 25 C 6.092452 6.659754 6.901257 7.105783 6.848105 26 C 7.170128 7.726193 8.081770 8.395021 8.155470 27 C 8.378389 8.831649 9.054363 9.368338 9.219892 28 C 8.653567 9.007964 9.004788 9.229102 9.165663 29 C 7.795594 8.123191 7.972124 8.082877 8.033454 30 C 6.481411 6.907595 6.852214 6.937624 6.791355 31 C 10.020924 10.304134 10.217873 10.446518 10.450574 32 H 5.575811 6.209450 6.889958 6.476532 5.649859 33 H 5.543317 6.148770 6.025339 4.906019 3.891001 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385981 4.370389 3.695240 2.727880 37 H 5.536810 6.331526 7.160077 7.571319 7.140294 38 H 7.223392 7.854124 8.393117 8.769685 8.466669 39 H 9.243824 9.698742 9.993686 10.365097 10.216849 40 H 8.290539 8.529912 8.197635 8.226392 8.252850 41 H 5.926691 6.327112 6.120593 6.070906 5.926318 42 H 4.311570 5.250151 5.265743 4.247089 2.947447 43 H 4.673252 5.868688 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098035 4.721841 3.022627 2.507133 1.401153 27 C 7.283182 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953599 3.764627 2.421892 30 C 5.127311 4.131976 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307785 7.332221 9.053358 9.470013 10.900785 33 H 5.003431 6.454742 8.788986 8.599169 9.773279 34 H 2.963985 3.065768 4.268617 4.684834 6.032790 35 H 4.862159 5.264431 6.676035 6.282112 6.995377 36 H 1.085500 2.131133 4.486127 3.910819 4.943573 37 H 4.931602 3.482908 1.080095 2.212209 2.944573 38 H 6.292933 4.840248 2.722846 2.734353 2.162112 39 H 8.228062 6.868842 5.068353 4.654513 3.406394 40 H 6.951573 6.156447 5.896749 4.634855 3.406445 41 H 4.471011 3.733547 4.038669 2.675805 2.146679 42 H 2.751546 4.143825 6.478741 6.199395 7.343626 43 H 3.082645 4.110004 6.087916 6.126994 7.400623 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922104 13.243371 13.627527 12.755008 11.378673 33 H 11.051214 12.174160 12.159934 11.019236 9.770181 34 H 6.964244 8.243547 8.691023 7.976454 6.645879 35 H 8.124567 8.981025 8.850620 7.836118 6.842657 36 H 6.262150 7.326711 7.310491 6.225608 4.935246 37 H 2.912494 4.246262 5.282273 5.310434 4.312344 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601988 9.716899 9.742141 8.658637 7.391383 43 H 8.489994 9.705069 9.958683 9.056251 7.743247 31 32 33 34 35 31 C 0.000000 32 H 15.041379 0.000000 33 H 13.450709 4.167569 0.000000 34 H 10.088276 5.542249 6.116185 0.000000 35 H 9.977982 7.926820 7.016501 4.185972 0.000000 36 H 8.629788 6.874846 4.862090 3.974842 5.106808 37 H 6.624617 9.746145 9.766712 4.959509 7.468625 38 H 4.587105 11.773285 11.261055 6.856962 8.500105 39 H 2.673356 14.056246 13.152355 9.028236 9.903666 40 H 2.673816 13.231954 11.204437 8.591824 7.996104 41 H 4.601125 10.751204 8.889214 6.242747 6.149389 42 H 11.050356 5.193887 2.567921 4.796736 6.233321 43 H 11.319815 4.805305 3.522065 4.759614 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611031 2.251692 0.000000 39 H 8.325648 4.699126 2.460953 0.000000 40 H 6.548771 6.332361 4.958549 4.300514 0.000000 41 H 4.133222 4.785235 4.295367 4.958039 2.483774 42 H 2.487936 7.486296 8.829307 10.683365 8.927327 43 H 3.234447 6.967945 8.516851 10.571751 9.498274 41 42 43 41 H 0.000000 42 H 6.577008 0.000000 43 H 7.120499 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267941 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5474246728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000086 0.000051 -0.000035 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2680 593. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2193 183. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000000189 -0.000000775 2 9 -0.000000304 0.000000619 0.000000434 3 9 -0.000000588 0.000001426 0.000000637 4 8 0.000000018 0.000000889 -0.000000703 5 1 0.000000158 0.000001217 -0.000001026 6 7 -0.000000524 0.000002665 -0.000000403 7 7 -0.000000152 0.000002225 -0.000000618 8 7 -0.000000215 0.000001669 -0.000000530 9 7 0.000000150 -0.000000617 -0.000000035 10 7 0.000000373 -0.000003613 0.000000804 11 6 -0.000000235 0.000002543 -0.000000776 12 6 -0.000000482 0.000002379 0.000000056 13 6 -0.000000071 0.000001302 -0.000000403 14 6 0.000000061 0.000001164 -0.000000375 15 6 -0.000000333 0.000000662 -0.000000099 16 6 -0.000000153 0.000000660 0.000000042 17 6 -0.000000341 0.000001073 0.000000444 18 6 -0.000000742 0.000000326 0.000001034 19 6 -0.000000680 0.000001087 0.000001049 20 6 -0.000000392 0.000000993 0.000000622 21 6 -0.000000087 0.000000304 0.000000174 22 6 0.000000177 -0.000000132 -0.000000307 23 6 0.000000426 -0.000000982 -0.000000555 24 6 0.000000375 -0.000001054 -0.000000326 25 6 0.000000384 -0.000001623 0.000000016 26 6 0.000000517 -0.000002074 -0.000000123 27 6 0.000000602 -0.000002648 -0.000000108 28 6 0.000000383 -0.000002641 0.000000458 29 6 0.000000191 -0.000002235 0.000000720 30 6 0.000000223 -0.000001584 0.000000495 31 6 0.000000487 -0.000003185 0.000000755 32 1 -0.000000262 0.000002796 -0.000000944 33 1 -0.000000561 0.000002306 0.000000081 34 1 -0.000000007 0.000000596 -0.000000292 35 1 -0.000000596 0.000000472 0.000001289 36 1 -0.000000177 0.000000352 0.000000110 37 1 0.000000642 -0.000001214 -0.000000945 38 1 0.000000682 -0.000002035 -0.000000640 39 1 0.000000723 -0.000002952 -0.000000229 40 1 0.000000048 -0.000002210 0.000001079 41 1 0.000000010 -0.000001311 0.000000703 42 1 -0.000000204 0.000001261 -0.000000064 43 1 -0.000000049 0.000001313 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000064 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 71 DE= 5.32D-11 DEPred=-3.54D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00213 0.00297 0.00939 0.01051 Eigenvalues --- 0.01275 0.01586 0.01632 0.01687 0.01817 Eigenvalues --- 0.01866 0.01901 0.01965 0.02054 0.02067 Eigenvalues --- 0.02111 0.02145 0.02153 0.02182 0.02197 Eigenvalues --- 0.02209 0.02250 0.02259 0.02350 0.02458 Eigenvalues --- 0.02497 0.02545 0.02585 0.02621 0.03037 Eigenvalues --- 0.03327 0.03523 0.04086 0.05228 0.05644 Eigenvalues --- 0.05965 0.06390 0.06650 0.07425 0.08110 Eigenvalues --- 0.08429 0.09154 0.10046 0.10429 0.12684 Eigenvalues --- 0.13647 0.15363 0.15729 0.15880 0.15980 Eigenvalues --- 0.16001 0.16005 0.16013 0.16020 0.16188 Eigenvalues --- 0.16740 0.16963 0.18167 0.20703 0.20960 Eigenvalues --- 0.21995 0.22542 0.22866 0.22949 0.23727 Eigenvalues --- 0.23918 0.24243 0.24544 0.24812 0.24982 Eigenvalues --- 0.25164 0.25777 0.26333 0.27258 0.28476 Eigenvalues --- 0.29714 0.30535 0.31024 0.31561 0.33047 Eigenvalues --- 0.33265 0.33638 0.34349 0.34847 0.35018 Eigenvalues --- 0.35089 0.35224 0.35336 0.35386 0.35409 Eigenvalues --- 0.35447 0.35526 0.35668 0.35744 0.35983 Eigenvalues --- 0.36117 0.36426 0.37669 0.40401 0.42211 Eigenvalues --- 0.42511 0.44008 0.45267 0.45815 0.46379 Eigenvalues --- 0.46535 0.47789 0.48866 0.49430 0.49625 Eigenvalues --- 0.50963 0.51492 0.51880 0.52471 0.53800 Eigenvalues --- 0.55141 0.56011 0.57051 0.58786 0.62456 Eigenvalues --- 0.64913 0.67401 1.29838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.33913798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55375 0.44625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 -0.00000 0.00000 2.74883 R13 2.45717 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D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.144472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606799 5.318290 7.278264 2 9 0 -1.117587 7.949371 3.829983 3 9 0 3.886694 9.618562 3.858104 4 8 0 3.104086 5.630776 4.900760 5 1 0 3.259500 5.388348 3.966189 6 7 0 5.281268 7.428691 0.957500 7 7 0 4.376852 6.028866 2.470992 8 7 0 4.959892 7.077842 3.090280 9 7 0 2.045519 7.545530 8.477219 10 7 0 -0.362037 9.394100 15.463734 11 6 0 4.592489 6.285981 1.193343 12 6 0 5.490416 7.901358 2.173738 13 6 0 4.932930 7.176722 4.541285 14 6 0 3.528679 6.933778 5.059555 15 6 0 2.414494 8.012842 4.918580 16 6 0 1.056028 7.523334 4.579215 17 6 0 0.112342 8.380441 4.146392 18 6 0 0.347006 9.811572 4.260662 19 6 0 1.636145 10.187599 4.203192 20 6 0 2.660896 9.352329 4.356309 21 6 0 3.059332 7.586279 6.291722 22 6 0 2.276052 6.926770 7.357078 23 6 0 0.975900 5.536127 8.857409 24 6 0 1.308870 6.770033 9.345530 25 6 0 0.949581 7.317671 10.667250 26 6 0 0.334634 6.521064 11.642179 27 6 0 -0.006380 7.050524 12.876488 28 6 0 0.270980 8.394674 13.152916 29 6 0 0.890068 9.199493 12.190657 30 6 0 1.225435 8.659664 10.957980 31 6 0 -0.079669 8.948458 14.433031 32 1 0 4.240192 5.626608 0.413510 33 1 0 6.002617 8.815466 2.436791 34 1 0 0.824399 6.471848 4.695373 35 1 0 -0.477019 10.448599 4.576520 36 1 0 3.686033 8.378504 6.689134 37 1 0 0.399275 4.753548 9.328238 38 1 0 0.125930 5.475444 11.443477 39 1 0 -0.481432 6.430873 13.628552 40 1 0 1.103133 10.239267 12.412119 41 1 0 1.704681 9.273140 10.204435 42 1 0 5.314109 8.155711 4.821094 43 1 0 5.575868 6.399902 4.964219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122061 0.000000 3 F 5.948760 5.275397 0.000000 4 O 2.827020 4.934062 4.195478 0.000000 5 H 3.702185 5.073094 4.277822 0.977930 0.000000 6 N 7.609703 7.033322 3.892798 4.849940 4.159658 7 N 5.593566 5.976960 3.879465 2.771675 1.973411 8 N 5.646103 6.184051 2.862965 2.969151 2.552047 9 N 2.567210 5.636056 5.387356 4.192601 5.145539 10 N 9.353633 11.747436 12.360936 11.736824 12.702563 11 C 6.846681 6.505668 4.324950 4.048404 3.204884 12 C 6.914544 6.812574 2.890987 4.276303 3.808555 13 C 4.691266 6.140985 2.742978 2.421537 2.515827 14 C 3.350537 4.912338 2.963059 1.379605 1.912135 15 C 3.671660 3.696575 2.422874 2.479937 2.917028 16 C 3.528517 2.338260 3.594808 2.807081 3.128778 17 C 4.628044 1.341141 3.982686 4.132827 4.346228 18 C 5.557210 2.407968 3.567730 5.048789 5.304173 19 C 5.759088 3.568191 2.346883 4.837983 5.071909 20 C 5.091406 4.064756 1.349692 3.787189 4.027861 21 C 2.868256 4.861959 3.276766 2.400160 3.206099 22 C 1.743937 5.000289 4.699226 2.898057 3.851238 23 C 1.714405 5.956630 7.080398 4.493685 5.400065 24 C 2.543601 6.140016 6.698592 4.927137 5.886537 25 C 3.989321 7.170805 7.764354 6.382782 7.345899 26 C 4.702002 8.073376 9.099640 7.342289 8.292087 27 C 6.078082 9.158709 10.152935 8.677725 9.634429 28 C 6.764620 9.436286 10.048125 9.152251 10.117569 29 C 6.301511 8.688748 8.864921 8.413097 9.369146 30 C 4.985030 7.536750 7.642644 7.028044 7.982735 31 C 8.198352 10.700471 11.314157 10.583359 11.548992 32 H 7.358986 6.765598 5.284495 4.628841 3.693245 33 H 7.415748 7.306738 2.672494 4.961338 4.648536 34 H 2.934991 2.589070 4.469952 2.438557 2.763223 35 H 6.161313 2.685848 4.499675 6.011726 6.319827 36 H 3.746358 5.606574 3.097215 3.329707 4.066619 37 H 2.445289 6.537963 8.108810 5.261947 6.110272 38 H 4.423422 8.101354 9.425850 7.190319 8.107816 39 H 6.776777 9.935918 11.167073 9.469448 10.413582 40 H 7.129247 9.155778 9.016909 9.036731 9.975724 41 H 4.920660 7.095857 6.719852 6.584384 7.511643 42 H 5.275679 6.510883 2.259380 3.356463 3.551137 43 H 4.719979 6.963454 3.799548 2.589457 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618923 6.142591 0.000000 10 N 15.688867 14.233524 13.667127 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422444 12 C 1.321511 2.198775 1.341523 7.192205 14.598065 13 C 3.609480 2.431647 1.454621 4.895379 12.339098 14 C 4.488136 2.870352 2.438682 3.775504 11.377073 15 C 4.924407 3.711831 3.270468 3.608107 10.991691 16 C 5.565827 4.207838 4.201850 4.021694 11.134784 17 C 6.147574 5.150040 5.129414 4.815632 11.372544 18 C 6.398120 5.809599 5.488333 5.079296 11.233248 19 C 5.606515 5.273238 4.685772 5.041371 11.463952 20 C 4.703046 4.188595 3.472968 4.541488 11.511505 21 C 5.780637 4.331209 3.757642 2.409539 9.954888 22 C 7.087866 5.393832 5.042955 1.300279 8.874971 23 C 9.193832 7.252281 7.176967 2.307884 7.766438 24 C 9.304452 7.564463 7.249336 1.377683 6.863678 25 C 10.632736 8.976962 8.576164 2.459519 5.388706 26 C 11.809121 10.034563 9.738481 3.740806 4.831560 27 C 13.044712 11.337144 10.974264 4.879435 3.508943 28 C 13.219845 11.685835 11.179294 5.072689 2.596043 29 C 12.190250 10.801963 10.192239 4.226142 3.509797 30 C 10.861615 9.427698 8.851499 2.840423 4.833351 31 C 14.582156 13.094845 12.552067 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574512 16.182823 33 H 2.152160 3.226364 2.129239 7.331994 14.510165 34 H 5.894992 4.214739 4.477260 4.116587 11.220730 35 H 7.441440 6.894008 6.567413 5.477815 10.938767 36 H 6.024828 4.877576 4.033137 2.565615 9.716579 37 H 10.052835 8.029282 8.069305 3.351046 7.730371 38 H 11.846873 9.943947 9.783188 4.094968 5.635285 39 H 13.955641 12.176028 11.877784 5.845012 3.487529 40 H 12.512571 11.281432 10.571939 4.860838 3.489038 41 H 10.084631 8.801815 8.125696 2.466593 5.652096 42 H 3.931538 3.305283 2.069538 4.941989 12.125099 43 H 4.147166 2.791323 2.085827 5.110480 12.428346 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621128 1.516426 0.000000 15 C 4.647913 4.124062 2.680293 1.557453 0.000000 16 C 5.049923 5.058954 3.892550 2.586948 1.483312 17 C 5.760120 5.748441 4.984270 3.820740 2.455872 18 C 6.313665 5.870165 5.296403 4.363825 2.818296 19 C 5.746458 4.919450 4.477553 3.860361 2.418093 20 C 4.810187 3.856828 3.151130 2.664018 1.473462 21 C 5.480402 4.792415 2.596562 1.471149 1.575846 22 C 6.615748 6.176486 3.879455 2.616818 2.673012 23 C 8.507638 8.405155 6.081000 4.784747 4.870117 24 C 8.801966 8.378534 6.031581 4.829487 4.729151 25 C 10.202454 9.648815 7.308514 6.184284 5.972976 26 C 11.285511 10.869162 8.485099 7.328247 7.194304 27 C 12.578950 12.061822 9.689598 8.579902 8.373469 28 C 12.890051 12.166686 9.867998 8.845865 8.517320 29 C 11.964004 11.098965 8.885338 7.933999 7.524302 30 C 10.598092 9.794284 7.557685 6.563157 6.189232 31 C 14.290108 13.506019 11.229953 10.244080 9.880335 32 H 1.080290 3.136232 4.463325 4.878594 5.415066 33 H 3.151653 1.080343 2.873780 4.066941 4.436002 34 H 5.147549 5.493074 4.171405 2.767515 2.225507 35 H 7.380595 6.918966 6.322497 5.350972 3.796151 36 H 5.950129 4.885926 2.759037 2.183465 2.210291 37 H 9.279434 9.328199 7.024294 5.724353 5.842019 38 H 11.210368 10.981386 8.581483 7.379695 7.365473 39 H 13.431310 13.001464 10.604246 9.474261 9.314109 40 H 12.396169 11.381499 9.273432 8.418416 7.926523 41 H 9.922819 8.983634 6.847469 5.938802 5.480187 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898655 3.169930 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730668 4.053868 3.626883 2.650190 22 C 3.092065 4.135614 4.650924 4.581428 3.877636 23 C 4.717876 5.570416 6.309122 6.613157 6.136979 24 C 4.832096 5.572803 6.002669 6.183082 5.778283 25 C 6.092438 6.659732 6.901232 7.105765 6.848095 26 C 7.170106 7.726158 8.081732 8.394995 8.155456 27 C 8.378365 8.831610 9.054321 9.368308 9.219876 28 C 8.653548 9.007932 9.004752 9.229075 9.165648 29 C 7.795582 8.123171 7.972100 8.082857 8.033442 30 C 6.481403 6.907581 6.852196 6.937610 6.791346 31 C 10.020902 10.304099 10.217833 10.446487 10.450557 32 H 5.575802 6.209441 6.889949 6.476526 5.649854 33 H 5.543314 6.148766 6.025335 4.906016 3.890999 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727877 37 H 5.536809 6.331524 7.160074 7.571317 7.140293 38 H 7.223366 7.854084 8.393075 8.769657 8.466654 39 H 9.243795 9.698698 9.993638 10.365063 10.216830 40 H 8.290530 8.529897 8.197616 8.226376 8.252839 41 H 5.926691 6.327111 6.120590 6.070902 5.926313 42 H 4.311572 5.250153 5.265745 4.247092 2.947450 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307783 7.332217 9.053354 9.470008 10.900780 33 H 5.003431 6.454741 8.788986 8.599170 9.773281 34 H 2.963986 3.065766 4.268615 4.684825 6.032777 35 H 4.862157 5.264426 6.676029 6.282094 6.995347 36 H 1.085500 2.131133 4.486128 3.910821 4.943576 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292937 4.840251 2.722844 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471007 3.733545 4.038671 2.675805 2.146679 42 H 2.751549 4.143827 6.478743 6.199400 7.343634 43 H 3.082647 4.110007 6.087918 6.127002 7.400635 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922099 13.243366 13.627521 12.755000 11.378666 33 H 11.051221 12.174167 12.159937 11.019235 9.770179 34 H 6.964223 8.243525 8.691005 7.976443 6.645872 35 H 8.124521 8.980973 8.850575 7.836088 6.842636 36 H 6.262158 7.326718 7.310495 6.225608 4.935244 37 H 2.912492 4.246261 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602003 9.716914 9.742152 8.658642 7.391386 43 H 8.490016 9.705092 9.958701 9.056260 7.743253 31 32 33 34 35 31 C 0.000000 32 H 15.041372 0.000000 33 H 13.450712 4.167569 0.000000 34 H 10.088257 5.542240 6.116182 0.000000 35 H 9.977932 7.926811 7.016498 4.185971 0.000000 36 H 8.629792 6.874844 4.862090 3.974842 5.106803 37 H 6.624619 9.746140 9.766711 4.959508 7.468622 38 H 4.587105 11.773282 11.261065 6.856937 8.500053 39 H 2.673357 14.056241 13.152364 9.028209 9.903606 40 H 2.673816 13.231946 11.204433 8.591816 7.996081 41 H 4.601125 10.751197 8.889208 6.242748 6.149385 42 H 11.050368 5.193887 2.567921 4.796738 6.233323 43 H 11.319835 4.805306 3.522067 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611041 2.251685 0.000000 39 H 8.325656 4.699124 2.460952 0.000000 40 H 6.548768 6.332365 4.958549 4.300514 0.000000 41 H 4.133216 4.785239 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829326 10.683383 8.927328 43 H 3.234451 6.967945 8.516880 10.571779 9.498279 41 42 43 41 H 0.000000 42 H 6.577004 0.000000 43 H 7.120496 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267950 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5481334926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000037 -0.000022 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3427 2688. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2281 1520. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000000188 -0.000000831 2 9 -0.000000395 0.000000612 0.000000382 3 9 -0.000000631 0.000001416 0.000000630 4 8 0.000000162 0.000000911 -0.000000833 5 1 0.000000107 0.000001280 -0.000000896 6 7 -0.000000439 0.000002711 -0.000000301 7 7 -0.000000200 0.000001999 -0.000000765 8 7 -0.000000248 0.000001907 -0.000000427 9 7 0.000000194 -0.000000615 0.000000006 10 7 0.000000454 -0.000003615 0.000000955 11 6 -0.000000228 0.000002577 -0.000000709 12 6 -0.000000437 0.000002324 -0.000000212 13 6 -0.000000158 0.000001350 -0.000000347 14 6 -0.000000074 0.000000922 -0.000000351 15 6 -0.000000309 0.000000824 0.000000127 16 6 -0.000000133 0.000000685 0.000000108 17 6 -0.000000265 0.000000632 0.000000508 18 6 -0.000000629 0.000000755 0.000000948 19 6 -0.000000598 0.000000941 0.000001010 20 6 -0.000000431 0.000000987 0.000000636 21 6 -0.000000071 0.000000371 -0.000000064 22 6 0.000000159 -0.000000169 -0.000000305 23 6 0.000000480 -0.000000931 -0.000000678 24 6 0.000000335 -0.000001055 -0.000000219 25 6 0.000000359 -0.000001602 -0.000000006 26 6 0.000000581 -0.000002085 -0.000000204 27 6 0.000000655 -0.000002437 0.000000057 28 6 0.000000380 -0.000002601 0.000000563 29 6 0.000000078 -0.000002266 0.000000829 30 6 0.000000130 -0.000001630 0.000000507 31 6 0.000000469 -0.000003314 0.000000379 32 1 -0.000000223 0.000002775 -0.000000897 33 1 -0.000000578 0.000002283 0.000000137 34 1 -0.000000006 0.000000667 -0.000000314 35 1 -0.000000678 0.000000470 0.000001298 36 1 -0.000000159 0.000000318 0.000000158 37 1 0.000000647 -0.000001198 -0.000000919 38 1 0.000000754 -0.000002053 -0.000000618 39 1 0.000000810 -0.000002962 -0.000000225 40 1 0.000000008 -0.000002259 0.000001050 41 1 -0.000000028 -0.000001297 0.000000642 42 1 -0.000000264 0.000001283 -0.000000062 43 1 0.000000030 0.000001277 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000061 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 72 DE= -4.91D-11 DEPred=-2.14D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00235 0.00422 0.00924 0.01037 Eigenvalues --- 0.01289 0.01585 0.01628 0.01691 0.01818 Eigenvalues --- 0.01866 0.01891 0.01966 0.02059 0.02067 Eigenvalues --- 0.02111 0.02145 0.02154 0.02183 0.02197 Eigenvalues --- 0.02209 0.02251 0.02258 0.02336 0.02459 Eigenvalues --- 0.02497 0.02546 0.02584 0.02630 0.03014 Eigenvalues --- 0.03464 0.03655 0.04129 0.05279 0.05633 Eigenvalues --- 0.05966 0.06372 0.06640 0.07359 0.08108 Eigenvalues --- 0.08419 0.09150 0.09997 0.10394 0.12661 Eigenvalues --- 0.13598 0.15331 0.15721 0.15876 0.15981 Eigenvalues --- 0.15999 0.16002 0.16009 0.16018 0.16185 Eigenvalues --- 0.16753 0.16932 0.18105 0.20679 0.20988 Eigenvalues --- 0.21994 0.22563 0.22885 0.22952 0.23726 Eigenvalues --- 0.23919 0.24232 0.24538 0.24833 0.24982 Eigenvalues --- 0.25158 0.25759 0.26311 0.27257 0.28448 Eigenvalues --- 0.29684 0.30508 0.30984 0.31537 0.33086 Eigenvalues --- 0.33243 0.33601 0.34342 0.34828 0.35017 Eigenvalues --- 0.35098 0.35217 0.35332 0.35384 0.35407 Eigenvalues --- 0.35447 0.35522 0.35693 0.35756 0.35996 Eigenvalues --- 0.36114 0.36430 0.37660 0.40422 0.42315 Eigenvalues --- 0.42511 0.44010 0.45190 0.45794 0.46343 Eigenvalues --- 0.46535 0.47787 0.48821 0.49262 0.49613 Eigenvalues --- 0.50938 0.51370 0.51848 0.52452 0.53712 Eigenvalues --- 0.55133 0.55994 0.57017 0.58780 0.62455 Eigenvalues --- 0.64932 0.67262 1.29835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-8.27521319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05090438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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-0.00000 -0.00574 D96 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12874 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.842495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606773 5.318298 7.278257 2 9 0 -1.117585 7.949389 3.829967 3 9 0 3.886703 9.618554 3.858100 4 8 0 3.104073 5.630775 4.900758 5 1 0 3.259477 5.388352 3.966184 6 7 0 5.281301 7.428680 0.957511 7 7 0 4.376832 6.028876 2.470991 8 7 0 4.959893 7.077837 3.090286 9 7 0 2.045508 7.545532 8.477217 10 7 0 -0.362014 9.394087 15.463747 11 6 0 4.592489 6.285988 1.193345 12 6 0 5.490449 7.901340 2.173751 13 6 0 4.932925 7.176713 4.541292 14 6 0 3.528671 6.933775 5.059555 15 6 0 2.414492 8.012845 4.918577 16 6 0 1.056026 7.523343 4.579209 17 6 0 0.112345 8.380453 4.146380 18 6 0 0.347016 9.811584 4.260646 19 6 0 1.636157 10.187603 4.203180 20 6 0 2.660903 9.352330 4.356304 21 6 0 3.059323 7.586278 6.291721 22 6 0 2.276037 6.926773 7.357075 23 6 0 0.975879 5.536134 8.857404 24 6 0 1.308858 6.770036 9.345528 25 6 0 0.949575 7.317672 10.667250 26 6 0 0.334682 6.521048 11.642200 27 6 0 -0.006326 7.050506 12.876512 28 6 0 0.270986 8.394669 13.152922 29 6 0 0.890022 9.199504 12.190642 30 6 0 1.225384 8.659678 10.957963 31 6 0 -0.079654 8.948450 14.433041 32 1 0 4.240182 5.626625 0.413507 33 1 0 6.002670 8.815435 2.436812 34 1 0 0.824390 6.471859 4.695368 35 1 0 -0.477008 10.448615 4.576500 36 1 0 3.686029 8.378498 6.689136 37 1 0 0.399247 4.753560 9.328231 38 1 0 0.126021 5.475417 11.443513 39 1 0 -0.481334 6.430842 13.628593 40 1 0 1.103051 10.239289 12.412091 41 1 0 1.704589 9.273166 10.204402 42 1 0 5.314106 8.155700 4.821104 43 1 0 5.575859 6.399890 4.964227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122057 0.000000 3 F 5.948762 5.275396 0.000000 4 O 2.827022 4.934061 4.195477 0.000000 5 H 3.702185 5.073079 4.277815 0.977930 0.000000 6 N 7.609711 7.033340 3.892797 4.849946 4.159666 7 N 5.593564 5.976939 3.879444 2.771672 1.973412 8 N 5.646104 6.184049 2.862957 2.969152 2.552051 9 N 2.567210 5.636062 5.387362 4.192602 5.145539 10 N 9.353632 11.747463 12.360948 11.736824 12.702562 11 C 6.846684 6.505661 4.324934 4.048406 3.204887 12 C 6.914552 6.812596 2.890996 4.276309 3.808563 13 C 4.691266 6.140984 2.742976 2.421537 2.515832 14 C 3.350537 4.912336 2.963060 1.379604 1.912134 15 C 3.671659 3.696575 2.422874 2.479938 2.917021 16 C 3.528514 2.338260 3.594808 2.807081 3.128767 17 C 4.628041 1.341141 3.982685 4.132826 4.346214 18 C 5.557210 2.407968 3.567729 5.048789 5.304161 19 C 5.759088 3.568191 2.346882 4.837982 5.071898 20 C 5.091406 4.064757 1.349692 3.787189 4.027853 21 C 2.868256 4.861959 3.276769 2.400161 3.206098 22 C 1.743938 5.000290 4.699229 2.898059 3.851238 23 C 1.714405 5.956636 7.080402 4.493686 5.400064 24 C 2.543601 6.140025 6.698597 4.927138 5.886536 25 C 3.989321 7.170820 7.764361 6.382783 7.345898 26 C 4.702002 8.073427 9.099649 7.342286 8.292084 27 C 6.078083 9.158759 10.152945 8.677723 9.634426 28 C 6.764619 9.436308 10.048135 9.152252 10.117568 29 C 6.301510 8.688738 8.864929 8.413101 9.369147 30 C 4.985029 7.536733 7.642651 7.028048 7.982737 31 C 8.198352 10.700495 11.314168 10.583360 11.548991 32 H 7.358989 6.765582 5.284474 4.628843 3.693247 33 H 7.415758 7.306774 2.672522 4.961345 4.648545 34 H 2.934986 2.589069 4.469952 2.438557 2.763213 35 H 6.161314 2.685849 4.499675 6.011727 6.319815 36 H 3.746358 5.606576 3.097221 3.329708 4.066619 37 H 2.445290 6.537967 8.108814 5.261949 6.110273 38 H 4.423423 8.101430 9.425858 7.190311 8.107810 39 H 6.776777 9.935988 11.167085 9.469443 10.413578 40 H 7.129245 9.155748 9.016917 9.036737 9.975726 41 H 4.920658 7.095807 6.719856 6.584391 7.511646 42 H 5.275678 6.510880 2.259380 3.356462 3.551141 43 H 4.719982 6.963453 3.799548 2.589458 2.717522 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187185 6.618917 6.142589 0.000000 10 N 15.688873 14.233518 13.667123 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422444 12 C 1.321511 2.198775 1.341523 7.192211 14.598069 13 C 3.609479 2.431648 1.454621 4.895376 12.339091 14 C 4.488141 2.870345 2.438682 3.775504 11.377073 15 C 4.924417 3.711817 3.270467 3.608109 10.991698 16 C 5.565843 4.207823 4.201850 4.021696 11.134797 17 C 6.147590 5.150019 5.129412 4.815638 11.372567 18 C 6.398133 5.809575 5.488329 5.079305 11.233277 19 C 5.606523 5.273214 4.685766 5.041379 11.463975 20 C 4.703052 4.188574 3.472963 4.541493 11.511520 21 C 5.780641 4.331201 3.757640 2.409539 9.954888 22 C 7.087873 5.393827 5.042954 1.300279 8.874970 23 C 9.193840 7.252279 7.176967 2.307884 7.766437 24 C 9.304458 7.564459 7.249334 1.377683 6.863678 25 C 10.632742 8.976957 8.576162 2.459519 5.388706 26 C 11.809124 10.034554 9.738471 3.740803 4.831559 27 C 13.044715 11.337136 10.974256 4.879433 3.508942 28 C 13.219850 11.685829 11.179290 5.072690 2.596043 29 C 12.190258 10.801960 10.192242 4.226145 3.509797 30 C 10.861623 9.427695 8.851503 2.840427 4.833351 31 C 14.582162 13.094839 12.552064 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182822 33 H 2.152160 3.226364 2.129239 7.332003 14.510172 34 H 5.895009 4.214728 4.477263 4.116587 11.220738 35 H 7.441452 6.893984 6.567409 5.477826 10.938803 36 H 6.024830 4.877569 4.033134 2.565614 9.716577 37 H 10.052844 8.029281 8.069307 3.351046 7.730367 38 H 11.846873 9.943936 9.783172 4.094962 5.635285 39 H 13.955643 12.176019 11.877772 5.845009 3.487528 40 H 12.512581 11.281431 10.571946 4.860842 3.489038 41 H 10.084641 8.801815 8.125707 2.466600 5.652096 42 H 3.931538 3.305282 2.069538 4.941983 12.125090 43 H 4.147161 2.791333 2.085828 5.110477 12.428334 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061886 3.621135 1.516425 0.000000 15 C 4.647909 4.124077 2.680292 1.557453 0.000000 16 C 5.049920 5.058974 3.892549 2.586947 1.483312 17 C 5.760112 5.748462 4.984269 3.820740 2.455872 18 C 6.313652 5.870184 5.296402 4.363825 2.818297 19 C 5.746443 4.919466 4.477551 3.860361 2.418093 20 C 4.810175 3.856842 3.151128 2.664018 1.473462 21 C 5.480400 4.792422 2.596561 1.471149 1.575845 22 C 6.615748 6.176493 3.879453 2.616818 2.673011 23 C 8.507640 8.405162 6.080998 4.784746 4.870119 24 C 8.801967 8.378540 6.031578 4.829486 4.729153 25 C 10.202454 9.648820 7.308509 6.184283 5.972980 26 C 11.285510 10.869161 8.485083 7.328241 7.194315 27 C 12.578950 12.061821 9.689583 8.579897 8.373480 28 C 12.890051 12.166690 9.867992 8.845864 8.517326 29 C 11.964004 11.098976 8.885343 7.934003 7.524301 30 C 10.598092 9.794296 7.557692 6.563161 6.189228 31 C 14.290107 13.506023 11.229946 10.244079 9.880341 32 H 1.080290 3.136232 4.463326 4.878592 5.415058 33 H 3.151654 1.080343 2.873778 4.066952 4.436026 34 H 5.147551 5.493093 4.171405 2.767514 2.225508 35 H 7.380582 6.918985 6.322496 5.350972 3.796152 36 H 5.950125 4.885930 2.759034 2.183465 2.210291 37 H 9.279439 9.328207 7.024293 5.724354 5.842020 38 H 11.210366 10.981378 8.581456 7.379685 7.365489 39 H 13.431309 13.001459 10.604224 9.474254 9.314124 40 H 12.396170 11.381514 9.273445 8.418422 7.926517 41 H 9.922819 8.983651 6.847487 5.938811 5.480174 42 H 4.144537 2.665384 1.087203 2.176635 2.904766 43 H 3.898659 3.169921 1.093477 2.117806 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730668 4.053870 3.626885 2.650191 22 C 3.092064 4.135615 4.650927 4.581431 3.877638 23 C 4.717878 5.570421 6.309130 6.613163 6.136983 24 C 4.832100 5.572811 6.002681 6.183092 5.778289 25 C 6.092445 6.659746 6.901250 7.105779 6.848104 26 C 7.170131 7.726198 8.081777 8.395027 8.155473 27 C 8.378389 8.831650 9.054366 9.368341 9.219894 28 C 8.653557 9.007951 9.004776 9.229094 9.165659 29 C 7.795575 8.123164 7.972097 8.082859 8.033445 30 C 6.481392 6.907567 6.852187 6.937606 6.791346 31 C 10.020913 10.304119 10.217860 10.446509 10.450569 32 H 5.575793 6.209425 6.889928 6.476503 5.649836 33 H 5.543343 6.148802 6.025372 4.906051 3.891029 34 H 1.082944 2.109769 3.401563 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385982 4.370390 3.695242 2.727882 37 H 5.536810 6.331528 7.160081 7.571322 7.140297 38 H 7.223405 7.854143 8.393137 8.769699 8.466677 39 H 9.243829 9.698752 9.993698 10.365106 10.216853 40 H 8.290513 8.529874 8.197595 8.226365 8.252837 41 H 5.926661 6.327070 6.120550 6.070876 5.926302 42 H 4.311570 5.250151 5.265743 4.247089 2.947447 43 H 4.673252 5.868688 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098034 4.721840 3.022628 2.507133 1.401153 27 C 7.283181 5.974000 4.405823 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488886 5.518127 4.953598 3.764627 2.421892 30 C 5.127313 4.131976 3.772417 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307779 7.332216 9.053357 9.470008 10.900780 33 H 5.003442 6.454752 8.788995 8.599179 9.773289 34 H 2.963983 3.065763 4.268615 4.684827 6.032781 35 H 4.862159 5.264430 6.676038 6.282109 6.995369 36 H 1.085500 2.131133 4.486126 3.910819 4.943574 37 H 4.931602 3.482909 1.080095 2.212209 2.944572 38 H 6.292930 4.840246 2.722849 2.734352 2.162112 39 H 8.228061 6.868841 5.068354 4.654512 3.406394 40 H 6.951575 6.156448 5.896748 4.634855 3.406445 41 H 4.471014 3.733549 4.038667 2.675805 2.146679 42 H 2.751545 4.143824 6.478739 6.199394 7.343626 43 H 3.082647 4.110007 6.087916 6.126998 7.400629 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455942 3.723262 32 H 11.922101 13.243367 13.627520 12.754998 11.378663 33 H 11.051220 12.174167 12.159945 11.019251 9.770196 34 H 6.964245 8.243545 8.691011 7.976434 6.645859 35 H 8.124577 8.981029 8.850605 7.836084 6.842624 36 H 6.262147 7.326709 7.310493 6.225615 4.935252 37 H 2.912496 4.246263 5.282271 5.310431 4.312342 38 H 1.084601 2.133520 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601982 9.716895 9.742143 8.658645 7.391392 43 H 8.489991 9.705068 9.958692 9.056268 7.743265 31 32 33 34 35 31 C 0.000000 32 H 15.041371 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088264 5.542237 6.116208 0.000000 35 H 9.977965 7.926789 7.016535 4.185971 0.000000 36 H 8.629790 6.874839 4.862098 3.974841 5.106809 37 H 6.624616 9.746145 9.766721 4.959508 7.468630 38 H 4.587105 11.773285 11.261056 6.856973 8.500130 39 H 2.673356 14.056244 13.152359 9.028239 9.903681 40 H 2.673816 13.231942 11.204455 8.591798 7.996055 41 H 4.601125 10.751192 8.889233 6.242718 6.149335 42 H 11.050358 5.193886 2.567921 4.796736 6.233321 43 H 11.319824 4.805312 3.522051 4.759614 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611024 2.251699 0.000000 39 H 8.325643 4.699129 2.460953 0.000000 40 H 6.548781 6.332358 4.958549 4.300514 0.000000 41 H 4.133234 4.785231 4.295367 4.958039 2.483774 42 H 2.487934 7.486294 8.829295 10.683357 8.927340 43 H 3.234449 6.967945 8.516839 10.571745 9.498299 41 42 43 41 H 0.000000 42 H 6.577023 0.000000 43 H 7.120525 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267947 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5478775468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000041 0.000028 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2020 750. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000000234 -0.000000789 2 9 -0.000000371 0.000000588 0.000000432 3 9 -0.000000603 0.000001387 0.000000673 4 8 -0.000000140 0.000000871 -0.000000620 5 1 0.000000251 0.000001234 -0.000000984 6 7 -0.000000610 0.000002763 -0.000000544 7 7 -0.000000257 0.000002177 -0.000000544 8 7 -0.000000028 0.000001574 -0.000000615 9 7 0.000000175 -0.000000574 0.000000144 10 7 0.000000354 -0.000003582 0.000000851 11 6 0.000000031 0.000002610 -0.000000712 12 6 -0.000000629 0.000002387 -0.000000002 13 6 -0.000000166 0.000001308 -0.000000392 14 6 0.000000218 0.000001259 -0.000000470 15 6 -0.000000470 0.000000593 -0.000000076 16 6 -0.000000162 0.000000600 0.000000043 17 6 -0.000000235 0.000001181 0.000000441 18 6 -0.000000809 0.000000327 0.000001014 19 6 -0.000000682 0.000001036 0.000001066 20 6 -0.000000322 0.000001085 0.000000607 21 6 -0.000000159 0.000000262 0.000000262 22 6 0.000000141 -0.000000206 -0.000000369 23 6 0.000000366 -0.000000945 -0.000000543 24 6 0.000000430 -0.000001046 -0.000000355 25 6 0.000000380 -0.000001613 -0.000000009 26 6 0.000000521 -0.000002128 -0.000000123 27 6 0.000000574 -0.000002701 -0.000000106 28 6 0.000000370 -0.000002596 0.000000483 29 6 0.000000218 -0.000002198 0.000000718 30 6 0.000000225 -0.000001562 0.000000465 31 6 0.000000532 -0.000003232 0.000000716 32 1 -0.000000248 0.000002819 -0.000000915 33 1 -0.000000560 0.000002252 0.000000046 34 1 0.000000010 0.000000609 -0.000000302 35 1 -0.000000578 0.000000484 0.000001292 36 1 -0.000000171 0.000000364 0.000000066 37 1 0.000000650 -0.000001200 -0.000000981 38 1 0.000000685 -0.000002010 -0.000000636 39 1 0.000000717 -0.000002962 -0.000000237 40 1 0.000000057 -0.000002212 0.000001063 41 1 0.000000008 -0.000001314 0.000000723 42 1 -0.000000164 0.000001240 -0.000000071 43 1 -0.000000090 0.000001304 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000066 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 73 DE= 3.55D-11 DEPred=-2.84D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00284 0.00344 0.00936 0.01041 Eigenvalues --- 0.01305 0.01584 0.01631 0.01698 0.01818 Eigenvalues --- 0.01868 0.01892 0.01967 0.02056 0.02071 Eigenvalues --- 0.02110 0.02145 0.02155 0.02184 0.02197 Eigenvalues --- 0.02209 0.02254 0.02259 0.02338 0.02458 Eigenvalues --- 0.02497 0.02546 0.02583 0.02629 0.03011 Eigenvalues --- 0.03444 0.03560 0.04138 0.05257 0.05641 Eigenvalues --- 0.05969 0.06375 0.06670 0.07401 0.08088 Eigenvalues --- 0.08419 0.09156 0.09957 0.10504 0.12670 Eigenvalues --- 0.13596 0.15230 0.15734 0.15879 0.15979 Eigenvalues --- 0.16000 0.16004 0.16011 0.16023 0.16180 Eigenvalues --- 0.16695 0.16907 0.18082 0.20733 0.20977 Eigenvalues --- 0.21996 0.22581 0.22897 0.22951 0.23731 Eigenvalues --- 0.23904 0.24255 0.24520 0.24846 0.24981 Eigenvalues --- 0.25164 0.25796 0.26308 0.27284 0.28444 Eigenvalues --- 0.29574 0.30345 0.31018 0.31532 0.33086 Eigenvalues --- 0.33143 0.33546 0.34355 0.34831 0.35017 Eigenvalues --- 0.35086 0.35217 0.35325 0.35384 0.35409 Eigenvalues --- 0.35445 0.35521 0.35631 0.35729 0.35964 Eigenvalues --- 0.36097 0.36382 0.37707 0.40444 0.42311 Eigenvalues --- 0.42512 0.43975 0.45241 0.45800 0.46423 Eigenvalues --- 0.46585 0.47776 0.48836 0.49447 0.49502 Eigenvalues --- 0.50869 0.51486 0.51861 0.52466 0.53702 Eigenvalues --- 0.55047 0.55972 0.56964 0.58755 0.62568 Eigenvalues --- 0.64938 0.67208 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.15312399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02739828D-03 Quartic linear search produced a step of -0.80947. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 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0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 -0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87049 A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 -0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 -0.00000 0.00000 -0.00000 2.21651 A14 2.14188 0.00000 0.00000 -0.00000 0.00000 2.14188 A15 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 -0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 -0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 -0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 -0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.211159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606780 5.318299 7.278259 2 9 0 -1.117585 7.949378 3.829952 3 9 0 3.886699 9.618563 3.858108 4 8 0 3.104076 5.630781 4.900761 5 1 0 3.259499 5.388349 3.966192 6 7 0 5.281278 7.428683 0.957509 7 7 0 4.376865 6.028856 2.471002 8 7 0 4.959895 7.077838 3.090288 9 7 0 2.045507 7.545535 8.477218 10 7 0 -0.362007 9.394083 15.463752 11 6 0 4.592506 6.285969 1.193353 12 6 0 5.490417 7.901355 2.173746 13 6 0 4.932925 7.176722 4.541293 14 6 0 3.528670 6.933782 5.059556 15 6 0 2.414487 8.012848 4.918575 16 6 0 1.056024 7.523341 4.579203 17 6 0 0.112342 8.380447 4.146369 18 6 0 0.347007 9.811579 4.260634 19 6 0 1.636147 10.187603 4.203172 20 6 0 2.660896 9.352333 4.356302 21 6 0 3.059319 7.586286 6.291720 22 6 0 2.276036 6.926777 7.357075 23 6 0 0.975887 5.536133 8.857406 24 6 0 1.308860 6.770037 9.345529 25 6 0 0.949578 7.317672 10.667252 26 6 0 0.334647 6.521058 11.642187 27 6 0 -0.006359 7.050514 12.876500 28 6 0 0.270991 8.394667 13.152926 29 6 0 0.890062 9.199492 12.190661 30 6 0 1.225423 8.659668 10.957980 31 6 0 -0.079648 8.948446 14.433045 32 1 0 4.240217 5.626590 0.413520 33 1 0 6.002610 8.815468 2.436799 34 1 0 0.824391 6.471856 4.695364 35 1 0 -0.477020 10.448608 4.576482 36 1 0 3.686020 8.378509 6.689134 37 1 0 0.399262 4.753554 9.328235 38 1 0 0.125952 5.475436 11.443486 39 1 0 -0.481396 6.430858 13.628569 40 1 0 1.103120 10.239268 12.412121 41 1 0 1.704655 9.273148 10.204431 42 1 0 5.314105 8.155710 4.821102 43 1 0 5.575859 6.399901 4.964231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948759 5.275398 0.000000 4 O 2.827019 4.934060 4.195477 0.000000 5 H 3.702185 5.073095 4.277823 0.977930 0.000000 6 N 7.609700 7.033314 3.892801 4.849938 4.159655 7 N 5.593567 5.976967 3.879475 2.771676 1.973411 8 N 5.646101 6.184048 2.862967 2.969150 2.552044 9 N 2.567210 5.636073 5.387356 4.192600 5.145540 10 N 9.353633 11.747484 12.360941 11.736821 12.702563 11 C 6.846680 6.505669 4.324959 4.048403 3.204882 12 C 6.914540 6.812563 2.890984 4.276300 3.808551 13 C 4.691264 6.140983 2.742976 2.421537 2.515825 14 C 3.350536 4.912337 2.963057 1.379604 1.912135 15 C 3.671661 3.696575 2.422874 2.479938 2.917031 16 C 3.528519 2.338260 3.594809 2.807080 3.128781 17 C 4.628048 1.341141 3.982687 4.132825 4.346229 18 C 5.557216 2.407968 3.567730 5.048788 5.304174 19 C 5.759092 3.568191 2.346882 4.837982 5.071910 20 C 5.091407 4.064757 1.349692 3.787188 4.027863 21 C 2.868256 4.861961 3.276763 2.400160 3.206100 22 C 1.743937 5.000297 4.699224 2.898057 3.851239 23 C 1.714405 5.956649 7.080398 4.493683 5.400064 24 C 2.543601 6.140038 6.698592 4.927136 5.886537 25 C 3.989321 7.170836 7.764356 6.382780 7.345899 26 C 4.702001 8.073418 9.099642 7.342285 8.292085 27 C 6.078082 9.158755 10.152938 8.677722 9.634427 28 C 6.764620 9.436327 10.048129 9.152249 10.117569 29 C 6.301511 8.688779 8.864925 8.413097 9.369147 30 C 4.985030 7.536775 7.642647 7.028044 7.982737 31 C 8.198352 10.700515 11.314162 10.583357 11.548991 32 H 7.358986 6.765604 5.284506 4.628841 3.693244 33 H 7.415743 7.306721 2.672482 4.961335 4.648532 34 H 2.934991 2.589069 4.469953 2.438556 2.763227 35 H 6.161322 2.685848 4.499675 6.011727 6.319829 36 H 3.746358 5.606576 3.097210 3.329707 4.066619 37 H 2.445289 6.537983 8.108811 5.261946 6.110272 38 H 4.423422 8.101399 9.425851 7.190314 8.107812 39 H 6.776776 9.935971 11.167077 9.469443 10.413579 40 H 7.129246 9.155804 9.016914 9.036731 9.975726 41 H 4.920660 7.095871 6.719854 6.584386 7.511646 42 H 5.275678 6.510883 2.259377 3.356463 3.551136 43 H 4.719976 6.963452 3.799547 2.589457 2.717507 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618926 6.142590 0.000000 10 N 15.688867 14.233525 13.667123 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818465 15.422447 12 C 1.321511 2.198775 1.341523 7.192202 14.598061 13 C 3.609480 2.431647 1.454621 4.895376 12.339089 14 C 4.488134 2.870355 2.438682 3.775504 11.377072 15 C 4.924407 3.711841 3.270470 3.608111 10.991701 16 C 5.565824 4.207848 4.201851 4.021702 11.134806 17 C 6.147567 5.150048 5.129412 4.815647 11.372583 18 C 6.398113 5.809607 5.488331 5.079314 11.233293 19 C 5.606509 5.273247 4.685771 5.041385 11.463985 20 C 4.703044 4.188605 3.472970 4.541494 11.511522 21 C 5.780635 4.331213 3.757642 2.409539 9.954888 22 C 7.087865 5.393835 5.042954 1.300279 8.874970 23 C 9.193830 7.252282 7.176965 2.307884 7.766437 24 C 9.304450 7.564465 7.249333 1.377683 6.863678 25 C 10.632735 8.976963 8.576162 2.459519 5.388706 26 C 11.809118 10.034562 9.738475 3.740805 4.831559 27 C 13.044710 11.337144 10.974259 4.879434 3.508943 28 C 13.219845 11.685836 11.179291 5.072689 2.596043 29 C 12.190252 10.801968 10.192239 4.226143 3.509796 30 C 10.861616 9.427702 8.851500 2.840425 4.833351 31 C 14.582156 13.094846 12.552064 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574516 16.182830 33 H 2.152160 3.226364 2.129239 7.331988 14.510157 34 H 5.894990 4.214749 4.477262 4.116592 11.220746 35 H 7.441431 6.894016 6.567412 5.477838 10.938825 36 H 6.024827 4.877579 4.033137 2.565614 9.716576 37 H 10.052833 8.029282 8.069303 3.351046 7.730370 38 H 11.846868 9.943944 9.783180 4.094966 5.635285 39 H 13.955637 12.176026 11.877777 5.845011 3.487529 40 H 12.512575 11.281438 10.571941 4.860839 3.489038 41 H 10.084634 8.801822 8.125700 2.466595 5.652095 42 H 3.931539 3.305284 2.069538 4.941986 12.125091 43 H 4.147167 2.791318 2.085827 5.110473 12.428328 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061888 3.621125 1.516426 0.000000 15 C 4.647920 4.124059 2.680294 1.557454 0.000000 16 C 5.049929 5.058949 3.892550 2.586948 1.483311 17 C 5.760123 5.748432 4.984270 3.820740 2.455872 18 C 6.313668 5.870155 5.296403 4.363825 2.818296 19 C 5.746462 4.919441 4.477552 3.860361 2.418093 20 C 4.810193 3.856823 3.151131 2.664017 1.473462 21 C 5.480404 4.792412 2.596562 1.471149 1.575846 22 C 6.615749 6.176483 3.879453 2.616817 2.673013 23 C 8.507638 8.405152 6.080996 4.784746 4.870121 24 C 8.801967 8.378530 6.031577 4.829486 4.729156 25 C 10.202456 9.648811 7.308509 6.184282 5.972982 26 C 11.285511 10.869156 8.485089 7.328244 7.194312 27 C 12.578951 12.061816 9.689588 8.579899 8.373479 28 C 12.890054 12.166682 9.867990 8.845863 8.517329 29 C 11.964008 11.098964 8.885334 7.934000 7.524309 30 C 10.598096 9.794283 7.557683 6.563158 6.189238 31 C 14.290111 13.506015 11.229944 10.244078 9.880344 32 H 1.080290 3.136232 4.463325 4.878596 5.415075 33 H 3.151653 1.080343 2.873780 4.066937 4.435993 34 H 5.147555 5.493070 4.171405 2.767514 2.225507 35 H 7.380597 6.918955 6.322498 5.350973 3.796152 36 H 5.950130 4.885924 2.759037 2.183465 2.210290 37 H 9.279434 9.328195 7.024290 5.724353 5.842023 38 H 11.210366 10.981378 8.581470 7.379690 7.365481 39 H 13.431309 13.001457 10.604233 9.474257 9.314119 40 H 12.396175 11.381500 9.273432 8.418417 7.926529 41 H 9.922825 8.983636 6.847471 5.938805 5.480191 42 H 4.144539 2.665385 1.087203 2.176636 2.904771 43 H 3.898652 3.169933 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730670 4.053872 3.626886 2.650190 22 C 3.092069 4.135621 4.650933 4.581435 3.877638 23 C 4.717885 5.570431 6.309140 6.613169 6.136984 24 C 4.832107 5.572822 6.002691 6.183099 5.778290 25 C 6.092452 6.659758 6.901262 7.105787 6.848105 26 C 7.170125 7.726192 8.081770 8.395022 8.155468 27 C 8.378386 8.831647 9.054363 9.368338 9.219890 28 C 8.653566 9.007966 9.004792 9.229104 9.165662 29 C 7.795596 8.123196 7.972132 8.082882 8.033454 30 C 6.481414 6.907602 6.852223 6.937630 6.791356 31 C 10.020922 10.304135 10.217876 10.446519 10.450572 32 H 5.575811 6.209448 6.889956 6.476533 5.649863 33 H 5.543303 6.148751 6.025318 4.905999 3.890986 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385982 4.370390 3.695241 2.727877 37 H 5.536818 6.331541 7.160093 7.571330 7.140299 38 H 7.223388 7.854120 8.393114 8.769684 8.466667 39 H 9.243819 9.698739 9.993684 10.365096 10.216846 40 H 8.290542 8.529919 8.197644 8.226398 8.252850 41 H 5.926697 6.327123 6.120607 6.070916 5.926320 42 H 4.311573 5.250154 5.265747 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267653 2.792664 29 C 6.488884 5.518126 4.953600 3.764627 2.421892 30 C 5.127310 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230830 32 H 6.307786 7.332220 9.053356 9.470011 10.900784 33 H 5.003426 6.454736 8.788981 8.599164 9.773274 34 H 2.963985 3.065768 4.268621 4.684833 6.032788 35 H 4.862162 5.264438 6.676051 6.282122 6.995385 36 H 1.085500 2.131133 4.486127 3.910820 4.943574 37 H 4.931602 3.482909 1.080095 2.212209 2.944574 38 H 6.292934 4.840249 2.722845 2.734353 2.162112 39 H 8.228063 6.868843 5.068352 4.654513 3.406394 40 H 6.951572 6.156446 5.896750 4.634855 3.406445 41 H 4.471010 3.733547 4.038670 2.675805 2.146679 42 H 2.751549 4.143826 6.478740 6.199396 7.343629 43 H 3.082646 4.110003 6.087910 6.126993 7.400624 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922102 13.243369 13.627526 12.755008 11.378673 33 H 11.051212 12.174158 12.159930 11.019231 9.770175 34 H 6.964239 8.243542 8.691019 7.976452 6.645879 35 H 8.124570 8.981027 8.850626 7.836129 6.842670 36 H 6.262153 7.326713 7.310492 6.225608 4.935245 37 H 2.912493 4.246261 5.282274 5.310436 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601993 9.716904 9.742145 8.658639 7.391385 43 H 8.489998 9.705073 9.958686 9.056251 7.743247 31 32 33 34 35 31 C 0.000000 32 H 15.041378 0.000000 33 H 13.450705 4.167569 0.000000 34 H 10.088272 5.542249 6.116173 0.000000 35 H 9.977987 7.926817 7.016480 4.185971 0.000000 36 H 8.629788 6.874847 4.862085 3.974841 5.106810 37 H 6.624618 9.746142 9.766706 4.959516 7.468645 38 H 4.587105 11.773283 11.261054 6.856955 8.500103 39 H 2.673356 14.056244 13.152354 9.028229 9.903666 40 H 2.673816 13.231954 11.204431 8.591824 7.996118 41 H 4.601125 10.751205 8.889207 6.242750 6.149407 42 H 11.050360 5.193887 2.567922 4.796739 6.233325 43 H 11.319818 4.805302 3.522072 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611035 2.251688 0.000000 39 H 8.325651 4.699125 2.460952 0.000000 40 H 6.548770 6.332364 4.958548 4.300514 0.000000 41 H 4.133219 4.785238 4.295367 4.958039 2.483773 42 H 2.487939 7.486294 8.829313 10.683371 8.927328 43 H 3.234451 6.967937 8.516858 10.571756 9.498274 41 42 43 41 H 0.000000 42 H 6.577007 0.000000 43 H 7.120496 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267941 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5474191916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000082 0.000048 -0.000034 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. B after Tr= 0.000014 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000498 -0.000000274 -0.000000741 2 9 -0.000000304 0.000000624 0.000000447 3 9 -0.000000567 0.000001443 0.000000600 4 8 0.000000147 0.000000893 -0.000000812 5 1 0.000000089 0.000001268 -0.000000920 6 7 -0.000000504 0.000002755 -0.000000379 7 7 -0.000000264 0.000002203 -0.000000703 8 7 -0.000000169 0.000001816 -0.000000542 9 7 0.000000172 -0.000000626 0.000000083 10 7 0.000000340 -0.000003582 0.000000847 11 6 -0.000000193 0.000002485 -0.000000725 12 6 -0.000000431 0.000002285 -0.000000037 13 6 -0.000000068 0.000001299 -0.000000382 14 6 -0.000000079 0.000000989 -0.000000363 15 6 -0.000000191 0.000000748 0.000000003 16 6 -0.000000218 0.000000675 0.000000036 17 6 -0.000000342 0.000000879 0.000000445 18 6 -0.000000597 0.000000557 0.000001009 19 6 -0.000000682 0.000000989 0.000001071 20 6 -0.000000556 0.000001021 0.000000622 21 6 -0.000000079 0.000000360 0.000000026 22 6 0.000000118 -0.000000163 -0.000000294 23 6 0.000000411 -0.000000876 -0.000000681 24 6 0.000000379 -0.000001068 -0.000000259 25 6 0.000000371 -0.000001583 -0.000000020 26 6 0.000000637 -0.000002108 -0.000000197 27 6 0.000000537 -0.000002633 -0.000000061 28 6 0.000000361 -0.000002652 0.000000448 29 6 0.000000232 -0.000002179 0.000000701 30 6 0.000000130 -0.000001663 0.000000426 31 6 0.000000515 -0.000003202 0.000000809 32 1 -0.000000264 0.000002792 -0.000000930 33 1 -0.000000576 0.000002277 0.000000112 34 1 0.000000002 0.000000573 -0.000000291 35 1 -0.000000626 0.000000439 0.000001299 36 1 -0.000000135 0.000000327 0.000000151 37 1 0.000000637 -0.000001181 -0.000000947 38 1 0.000000708 -0.000002025 -0.000000627 39 1 0.000000722 -0.000002947 -0.000000226 40 1 0.000000048 -0.000002222 0.000001085 41 1 0.000000032 -0.000001321 0.000000697 42 1 -0.000000272 0.000001295 -0.000000061 43 1 0.000000031 0.000001312 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000055 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 74 DE= 2.73D-11 DEPred=-9.21D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00237 0.00263 0.00932 0.01039 Eigenvalues --- 0.01298 0.01579 0.01637 0.01692 0.01818 Eigenvalues --- 0.01868 0.01890 0.01966 0.02053 0.02070 Eigenvalues --- 0.02112 0.02145 0.02154 0.02183 0.02198 Eigenvalues --- 0.02209 0.02256 0.02261 0.02340 0.02456 Eigenvalues --- 0.02497 0.02547 0.02583 0.02625 0.02993 Eigenvalues --- 0.03448 0.03532 0.04117 0.05239 0.05648 Eigenvalues --- 0.05969 0.06371 0.06622 0.07452 0.08097 Eigenvalues --- 0.08444 0.09157 0.09949 0.10484 0.12650 Eigenvalues --- 0.13605 0.15168 0.15727 0.15878 0.15981 Eigenvalues --- 0.16001 0.16005 0.16011 0.16018 0.16175 Eigenvalues --- 0.16722 0.16902 0.18091 0.20763 0.20988 Eigenvalues --- 0.22001 0.22572 0.22896 0.22934 0.23730 Eigenvalues --- 0.23927 0.24245 0.24547 0.24830 0.24982 Eigenvalues --- 0.25182 0.25779 0.26285 0.27304 0.28467 Eigenvalues --- 0.29832 0.30486 0.31043 0.31596 0.33057 Eigenvalues --- 0.33325 0.33961 0.34390 0.34829 0.35021 Eigenvalues --- 0.35081 0.35214 0.35321 0.35388 0.35413 Eigenvalues --- 0.35445 0.35525 0.35681 0.35743 0.36007 Eigenvalues --- 0.36124 0.36364 0.37854 0.40370 0.42264 Eigenvalues --- 0.42514 0.44250 0.45222 0.45809 0.46394 Eigenvalues --- 0.46549 0.47818 0.48869 0.49360 0.49728 Eigenvalues --- 0.50889 0.51515 0.51891 0.52462 0.53721 Eigenvalues --- 0.55198 0.55959 0.57005 0.58802 0.62503 Eigenvalues --- 0.64907 0.67587 1.29866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.99162149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92700655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 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R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87049 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 0.00000 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3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.560833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606859 5.318261 7.278286 2 9 0 -1.117584 7.949376 3.830041 3 9 0 3.886702 9.618557 3.858115 4 8 0 3.104096 5.630767 4.900756 5 1 0 3.259489 5.388348 3.966179 6 7 0 5.281239 7.428711 0.957481 7 7 0 4.376807 6.028890 2.470968 8 7 0 4.959881 7.077845 3.090260 9 7 0 2.045538 7.545520 8.477221 10 7 0 -0.362115 9.394136 15.463690 11 6 0 4.592436 6.286014 1.193319 12 6 0 5.490413 7.901359 2.173722 13 6 0 4.932939 7.176709 4.541268 14 6 0 3.528693 6.933768 5.059553 15 6 0 2.414509 8.012834 4.918594 16 6 0 1.056039 7.523330 4.579244 17 6 0 0.112349 8.380441 4.146436 18 6 0 0.347019 9.811572 4.260709 19 6 0 1.636158 10.187597 4.203227 20 6 0 2.660908 9.352324 4.356329 21 6 0 3.059361 7.586263 6.291728 22 6 0 2.276086 6.926752 7.357087 23 6 0 0.975949 5.536104 8.857426 24 6 0 1.308896 6.770020 9.345536 25 6 0 0.949588 7.317668 10.667247 26 6 0 0.334625 6.521068 11.642172 27 6 0 -0.006408 7.050538 12.876471 28 6 0 0.270946 8.394690 13.152894 29 6 0 0.890049 9.199502 12.190638 30 6 0 1.225437 8.659664 10.957970 31 6 0 -0.079725 8.948486 14.432997 32 1 0 4.240113 5.626659 0.413482 33 1 0 6.002638 8.815452 2.436779 34 1 0 0.824408 6.471845 4.695402 35 1 0 -0.477002 10.448598 4.576580 36 1 0 3.686067 8.378486 6.689137 37 1 0 0.399334 4.753520 9.328259 38 1 0 0.125922 5.475448 11.443474 39 1 0 -0.481472 6.430893 13.628533 40 1 0 1.103110 10.239278 12.412094 41 1 0 1.704693 9.273134 10.204428 42 1 0 5.314129 8.155692 4.821081 43 1 0 5.575878 6.399880 4.964184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122084 0.000000 3 F 5.948765 5.275399 0.000000 4 O 2.827017 4.934061 4.195479 0.000000 5 H 3.702182 5.073083 4.277819 0.977930 0.000000 6 N 7.609707 7.033323 3.892792 4.849946 4.159666 7 N 5.593560 5.976930 3.879444 2.771673 1.973411 8 N 5.646101 6.184046 2.862959 2.969153 2.552051 9 N 2.567209 5.636020 5.387348 4.192603 5.145538 10 N 9.353633 11.747334 12.360914 11.736828 12.702563 11 C 6.846681 6.505645 4.324932 4.048407 3.204888 12 C 6.914547 6.812586 2.890992 4.276308 3.808562 13 C 4.691259 6.140985 2.742978 2.421536 2.515829 14 C 3.350535 4.912337 2.963059 1.379605 1.912134 15 C 3.671671 3.696574 2.422874 2.479937 2.917021 16 C 3.528535 2.338260 3.594809 2.807080 3.128768 17 C 4.628065 1.341141 3.982687 4.132826 4.346217 18 C 5.557230 2.407968 3.567730 5.048788 5.304162 19 C 5.759104 3.568192 2.346883 4.837983 5.071901 20 C 5.091416 4.064757 1.349692 3.787189 4.027855 21 C 2.868256 4.861957 3.276765 2.400160 3.206097 22 C 1.743937 5.000281 4.699224 2.898058 3.851237 23 C 1.714405 5.956623 7.080397 4.493685 5.400063 24 C 2.543601 6.139981 6.698585 4.927139 5.886536 25 C 3.989321 7.170749 7.764342 6.382785 7.345898 26 C 4.702002 8.073312 9.099629 7.342295 8.292090 27 C 6.078083 9.158631 10.152920 8.677731 9.634431 28 C 6.764620 9.436201 10.048107 9.152255 10.117569 29 C 6.301511 8.688670 8.864901 8.413099 9.369143 30 C 4.985030 7.536686 7.642628 7.028045 7.982732 31 C 8.198352 10.700376 11.314136 10.583364 11.548991 32 H 7.358986 6.765561 5.284472 4.628842 3.693247 33 H 7.415754 7.306766 2.672518 4.961345 4.648545 34 H 2.935008 2.589070 4.469954 2.438556 2.763214 35 H 6.161335 2.685847 4.499675 6.011725 6.319816 36 H 3.746355 5.606571 3.097212 3.329708 4.066619 37 H 2.445289 6.537961 8.108810 5.261946 6.110269 38 H 4.423423 8.101296 9.425842 7.190327 8.107821 39 H 6.776777 9.935837 11.167060 9.469455 10.413585 40 H 7.129246 9.155696 9.016887 9.036731 9.975719 41 H 4.920660 7.095801 6.719834 6.584383 7.511637 42 H 5.275673 6.510888 2.259386 3.356463 3.551140 43 H 4.719966 6.963451 3.799550 2.589453 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618917 6.142594 0.000000 10 N 15.688864 14.233520 13.667136 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422434 12 C 1.321511 2.198775 1.341523 7.192210 14.598072 13 C 3.609480 2.431648 1.454621 4.895390 12.339120 14 C 4.488138 2.870344 2.438682 3.775506 11.377076 15 C 4.924404 3.711808 3.270463 3.608095 10.991664 16 C 5.565827 4.207812 4.201846 4.021670 11.134731 17 C 6.147572 5.150009 5.129408 4.815601 11.372464 18 C 6.398115 5.809565 5.488325 5.079265 11.233161 19 C 5.606508 5.273208 4.685764 5.041348 11.463887 20 C 4.703040 4.188568 3.472961 4.541473 11.511468 21 C 5.780636 4.331199 3.757641 2.409539 9.954887 22 C 7.087868 5.393825 5.042955 1.300279 8.874970 23 C 9.193835 7.252277 7.176968 2.307883 7.766438 24 C 9.304453 7.564459 7.249339 1.377683 6.863678 25 C 10.632736 8.976958 8.576170 2.459519 5.388706 26 C 11.809125 10.034564 9.738490 3.740807 4.831560 27 C 13.044714 11.337145 10.974274 4.879436 3.508943 28 C 13.219842 11.685831 11.179301 5.072689 2.596043 29 C 12.190244 10.801955 10.192243 4.226141 3.509796 30 C 10.861609 9.427689 8.851502 2.840422 4.833351 31 C 14.582153 13.094841 12.552076 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574502 16.182804 33 H 2.152160 3.226364 2.129239 7.332006 14.510181 34 H 5.894997 4.214719 4.477259 4.116563 11.220679 35 H 7.441433 6.893974 6.567406 5.477780 10.938659 36 H 6.024826 4.877569 4.033136 2.565621 9.716589 37 H 10.052838 8.029278 8.069306 3.351046 7.730371 38 H 11.846881 9.943953 9.783201 4.094970 5.635285 39 H 13.955645 12.176031 11.877797 5.845013 3.487529 40 H 12.512562 11.281421 10.571941 4.860836 3.489038 41 H 10.084622 8.801802 8.125695 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941999 12.125123 43 H 4.147165 2.791332 2.085828 5.110501 12.428393 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621132 1.516426 0.000000 15 C 4.647897 4.124068 2.680293 1.557453 0.000000 16 C 5.049905 5.058963 3.892550 2.586948 1.483311 17 C 5.760096 5.748451 4.984270 3.820740 2.455871 18 C 6.313636 5.870173 5.296403 4.363824 2.818295 19 C 5.746431 4.919456 4.477553 3.860361 2.418093 20 C 4.810164 3.856834 3.151131 2.664017 1.473461 21 C 5.480396 4.792419 2.596564 1.471149 1.575847 22 C 6.615743 6.176490 3.879457 2.616818 2.673010 23 C 8.507636 8.405160 6.081001 4.784747 4.870117 24 C 8.801962 8.378539 6.031590 4.829488 4.729141 25 C 10.202448 9.648821 7.308528 6.184286 5.972960 26 C 11.285510 10.869172 8.485117 7.328251 7.194288 27 C 12.578947 12.061832 9.689618 8.579906 8.373450 28 C 12.890043 12.166693 9.868017 8.845867 8.517298 29 C 11.963991 11.098969 8.885354 7.934000 7.524279 30 C 10.598080 9.794287 7.557698 6.563157 6.189212 31 C 14.290099 13.506026 11.229974 10.244082 9.880309 32 H 1.080290 3.136232 4.463326 4.878589 5.415044 33 H 3.151653 1.080343 2.873779 4.066950 4.436020 34 H 5.147539 5.493085 4.171405 2.767514 2.225507 35 H 7.380566 6.918973 6.322497 5.350971 3.796150 36 H 5.950123 4.885928 2.759040 2.183465 2.210291 37 H 9.279434 9.328203 7.024294 5.724353 5.842020 38 H 11.210372 10.981399 8.581501 7.379702 7.365461 39 H 13.431309 13.001476 10.604267 9.474266 9.314090 40 H 12.396153 11.381501 9.273448 8.418415 7.926498 41 H 9.922803 8.983634 6.847478 5.938800 5.480167 42 H 4.144538 2.665384 1.087203 2.176637 2.904774 43 H 3.898660 3.169925 1.093477 2.117804 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626883 2.650190 22 C 3.092060 4.135608 4.650918 4.581425 3.877633 23 C 4.717872 5.570411 6.309118 6.613156 6.136978 24 C 4.832075 5.572775 6.002641 6.183064 5.778271 25 C 6.092405 6.659687 6.901186 7.105732 6.848075 26 C 7.170071 7.726108 8.081681 8.394959 8.155435 27 C 8.378324 8.831549 9.054257 9.368262 9.219850 28 C 8.653502 9.007865 9.004681 9.229022 9.165617 29 C 7.795538 8.123107 7.972031 8.082806 8.033411 30 C 6.481365 6.907527 6.852139 6.937567 6.791320 31 C 10.020852 10.304024 10.217752 10.446428 10.450522 32 H 5.575775 6.209404 6.889908 6.476488 5.649824 33 H 5.543336 6.148793 6.025363 4.906044 3.891023 34 H 1.082944 2.109771 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370382 3.695235 2.727876 37 H 5.536809 6.331525 7.160075 7.571319 7.140294 38 H 7.223337 7.854040 8.393031 8.769626 8.466638 39 H 9.243754 9.698635 9.993573 10.365017 10.216804 40 H 8.290484 8.529829 8.197541 8.226319 8.252805 41 H 5.926656 6.327063 6.120538 6.070861 5.926287 42 H 4.311577 5.250159 5.265751 4.247099 2.947457 43 H 4.673249 5.868686 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953601 3.764627 2.421892 30 C 5.127307 4.131973 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307773 7.332210 9.053350 9.469999 10.900769 33 H 5.003440 6.454751 8.788995 8.599181 9.773293 34 H 2.963983 3.065758 4.268608 4.684803 6.032745 35 H 4.862155 5.264420 6.676024 6.282063 6.995292 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733543 4.038673 2.675805 2.146679 42 H 2.751551 4.143830 6.478744 6.199408 7.343647 43 H 3.082651 4.110013 6.087921 6.127020 7.400663 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922092 13.243356 13.627505 12.754981 11.378648 33 H 11.051236 12.174183 12.159952 11.019247 9.770190 34 H 6.964188 8.243484 8.690961 7.976401 6.645835 35 H 8.124459 8.980895 8.850487 7.836004 6.842568 36 H 6.262166 7.326727 7.310503 6.225615 4.935250 37 H 2.912491 4.246260 5.282275 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602019 9.716933 9.742171 8.658659 7.391400 43 H 8.490049 9.705131 9.958741 9.056296 7.743283 31 32 33 34 35 31 C 0.000000 32 H 15.041354 0.000000 33 H 13.450728 4.167569 0.000000 34 H 10.088209 5.542222 6.116203 0.000000 35 H 9.977832 7.926768 7.016526 4.185971 0.000000 36 H 8.629800 6.874836 4.862097 3.974839 5.106800 37 H 6.624619 9.746138 9.766719 4.959505 7.468623 38 H 4.587105 11.773282 11.261082 6.856906 8.499999 39 H 2.673357 14.056234 13.152382 9.028168 9.903526 40 H 2.673816 13.231921 11.204444 8.591773 7.995990 41 H 4.601124 10.751174 8.889216 6.242714 6.149324 42 H 11.050389 5.193886 2.567922 4.796741 6.233329 43 H 11.319878 4.805313 3.522057 4.759610 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611050 2.251681 0.000000 39 H 8.325666 4.699122 2.460952 0.000000 40 H 6.548775 6.332367 4.958548 4.300514 0.000000 41 H 4.133220 4.785242 4.295367 4.958039 2.483773 42 H 2.487942 7.486296 8.829342 10.683404 8.927345 43 H 3.234459 6.967944 8.516912 10.571820 9.498315 41 42 43 41 H 0.000000 42 H 6.577014 0.000000 43 H 7.120520 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267968 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5495495534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000083 -0.000049 0.000034 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2270 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000259 -0.000000260 -0.000000903 2 9 -0.000000337 0.000000632 0.000000396 3 9 -0.000000621 0.000001350 0.000000635 4 8 0.000000158 0.000000885 -0.000000816 5 1 0.000000109 0.000001345 -0.000000873 6 7 -0.000000502 0.000002899 -0.000000559 7 7 0.000000046 0.000001848 -0.000000769 8 7 -0.000000455 0.000001912 -0.000000374 9 7 0.000000148 -0.000000582 0.000000056 10 7 0.000000535 -0.000003652 0.000000939 11 6 -0.000000322 0.000002637 -0.000000435 12 6 -0.000000360 0.000002142 -0.000000210 13 6 -0.000000254 0.000001360 -0.000000425 14 6 0.000000080 0.000000790 -0.000000491 15 6 -0.000000215 0.000000783 0.000000389 16 6 -0.000000347 0.000000696 0.000000053 17 6 -0.000000290 0.000000525 0.000000520 18 6 -0.000000583 0.000000894 0.000000964 19 6 -0.000000710 0.000000908 0.000000995 20 6 -0.000000326 0.000001125 0.000000561 21 6 -0.000000044 0.000000366 -0.000000166 22 6 0.000000094 -0.000000186 -0.000000187 23 6 0.000000553 -0.000000907 -0.000000735 24 6 0.000000348 -0.000001010 -0.000000257 25 6 0.000000322 -0.000001599 0.000000016 26 6 0.000000594 -0.000002083 -0.000000326 27 6 0.000000573 -0.000002520 0.000000039 28 6 0.000000458 -0.000002676 0.000000399 29 6 0.000000172 -0.000002157 0.000000765 30 6 0.000000128 -0.000001719 0.000000472 31 6 0.000000269 -0.000003159 0.000000677 32 1 -0.000000188 0.000002782 -0.000000902 33 1 -0.000000559 0.000002336 0.000000147 34 1 0.000000014 0.000000664 -0.000000333 35 1 -0.000000667 0.000000449 0.000001300 36 1 -0.000000113 0.000000342 0.000000188 37 1 0.000000687 -0.000001185 -0.000000906 38 1 0.000000762 -0.000002028 -0.000000609 39 1 0.000000750 -0.000002951 -0.000000207 40 1 0.000000056 -0.000002277 0.000001091 41 1 0.000000030 -0.000001313 0.000000659 42 1 -0.000000339 0.000001317 -0.000000043 43 1 0.000000086 0.000001278 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000054 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 75 DE= -5.18D-11 DEPred=-2.56D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00211 0.00300 0.00930 0.01064 Eigenvalues --- 0.01292 0.01575 0.01632 0.01690 0.01818 Eigenvalues --- 0.01867 0.01885 0.01964 0.02056 0.02068 Eigenvalues --- 0.02112 0.02145 0.02154 0.02183 0.02198 Eigenvalues --- 0.02209 0.02250 0.02262 0.02359 0.02456 Eigenvalues --- 0.02497 0.02546 0.02584 0.02625 0.02997 Eigenvalues --- 0.03369 0.03540 0.04126 0.05235 0.05655 Eigenvalues --- 0.05973 0.06376 0.06653 0.07431 0.08068 Eigenvalues --- 0.08424 0.09156 0.10136 0.10412 0.12671 Eigenvalues --- 0.13654 0.15233 0.15727 0.15882 0.15980 Eigenvalues --- 0.16001 0.16004 0.16011 0.16018 0.16175 Eigenvalues --- 0.16726 0.16993 0.18142 0.20734 0.20981 Eigenvalues --- 0.22000 0.22570 0.22879 0.22960 0.23747 Eigenvalues --- 0.23923 0.24246 0.24554 0.24834 0.24983 Eigenvalues --- 0.25175 0.25798 0.26302 0.27313 0.28461 Eigenvalues --- 0.29795 0.30455 0.31018 0.31562 0.33066 Eigenvalues --- 0.33307 0.33787 0.34366 0.34823 0.35019 Eigenvalues --- 0.35077 0.35216 0.35326 0.35387 0.35410 Eigenvalues --- 0.35446 0.35523 0.35685 0.35738 0.36013 Eigenvalues --- 0.36119 0.36377 0.37696 0.40367 0.42263 Eigenvalues --- 0.42513 0.44102 0.45286 0.45801 0.46390 Eigenvalues --- 0.46547 0.47844 0.48936 0.49320 0.49726 Eigenvalues --- 0.51032 0.51438 0.51863 0.52467 0.53689 Eigenvalues --- 0.55174 0.55882 0.56973 0.58766 0.62380 Eigenvalues --- 0.64883 0.67425 1.29851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.58450418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91547316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 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-0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.155103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606808 5.318286 7.278267 2 9 0 -1.117588 7.949377 3.829997 3 9 0 3.886696 9.618559 3.858103 4 8 0 3.104086 5.630775 4.900759 5 1 0 3.259497 5.388348 3.966187 6 7 0 5.281265 7.428692 0.957497 7 7 0 4.376843 6.028870 2.470988 8 7 0 4.959891 7.077841 3.090276 9 7 0 2.045522 7.545528 8.477219 10 7 0 -0.362052 9.394105 15.463726 11 6 0 4.592480 6.285986 1.193339 12 6 0 5.490418 7.901355 2.173735 13 6 0 4.932931 7.176719 4.541282 14 6 0 3.528681 6.933776 5.059554 15 6 0 2.414497 8.012841 4.918582 16 6 0 1.056030 7.523335 4.579221 17 6 0 0.112343 8.380444 4.146403 18 6 0 0.347010 9.811575 4.260673 19 6 0 1.636149 10.187600 4.203199 20 6 0 2.660900 9.352329 4.356312 21 6 0 3.059337 7.586276 6.291723 22 6 0 2.276058 6.926767 7.357079 23 6 0 0.975908 5.536124 8.857411 24 6 0 1.308875 6.770030 9.345531 25 6 0 0.949582 7.317671 10.667249 26 6 0 0.334638 6.521062 11.642179 27 6 0 -0.006380 7.050524 12.876486 28 6 0 0.270972 8.394677 13.152912 29 6 0 0.890058 9.199496 12.190651 30 6 0 1.225429 8.659666 10.957976 31 6 0 -0.079680 8.948463 14.433024 32 1 0 4.240177 5.626616 0.413505 33 1 0 6.002625 8.815460 2.436789 34 1 0 0.824400 6.471850 4.695378 35 1 0 -0.477014 10.448602 4.576535 36 1 0 3.686040 8.378500 6.689135 37 1 0 0.399285 4.753544 9.328241 38 1 0 0.125939 5.475441 11.443480 39 1 0 -0.481430 6.430873 13.628552 40 1 0 1.103118 10.239272 12.412110 41 1 0 1.704673 9.273142 10.204429 42 1 0 5.314113 8.155707 4.821091 43 1 0 5.575869 6.399897 4.964213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827019 4.934063 4.195478 0.000000 5 H 3.702184 5.073094 4.277820 0.977930 0.000000 6 N 7.609704 7.033327 3.892796 4.849941 4.159659 7 N 5.593564 5.976957 3.879459 2.771674 1.973411 8 N 5.646102 6.184052 2.862963 2.969151 2.552047 9 N 2.567210 5.636048 5.387357 4.192601 5.145539 10 N 9.353633 11.747413 12.360935 11.736824 12.702563 11 C 6.846680 6.505667 4.324945 4.048404 3.204884 12 C 6.914545 6.812580 2.890988 4.276304 3.808556 13 C 4.691264 6.140986 2.742978 2.421537 2.515827 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479937 2.917026 16 C 3.528520 2.338260 3.594808 2.807081 3.128777 17 C 4.628047 1.341141 3.982686 4.132827 4.346227 18 C 5.557213 2.407968 3.567730 5.048789 5.304172 19 C 5.759090 3.568191 2.346883 4.837983 5.071907 20 C 5.091408 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861958 3.276767 2.400160 3.206099 22 C 1.743937 5.000287 4.699227 2.898057 3.851238 23 C 1.714405 5.956627 7.080399 4.493684 5.400064 24 C 2.543601 6.140007 6.698593 4.927137 5.886536 25 C 3.989321 7.170792 7.764354 6.382783 7.345898 26 C 4.702002 8.073365 9.099640 7.342289 8.292087 27 C 6.078082 9.158694 10.152935 8.677726 9.634429 28 C 6.764620 9.436266 10.048125 9.152252 10.117569 29 C 6.301511 8.688727 8.864920 8.413098 9.369146 30 C 4.985030 7.536731 7.642644 7.028044 7.982735 31 C 8.198352 10.700449 11.314156 10.583360 11.548991 32 H 7.358985 6.765595 5.284488 4.628841 3.693245 33 H 7.415750 7.306747 2.672500 4.961340 4.648538 34 H 2.934994 2.589070 4.469952 2.438557 2.763222 35 H 6.161316 2.685848 4.499675 6.011726 6.319826 36 H 3.746357 5.606572 3.097217 3.329707 4.066619 37 H 2.445289 6.537960 8.108811 5.261946 6.110271 38 H 4.423423 8.101347 9.425851 7.190319 8.107816 39 H 6.776777 9.935905 11.167074 9.469448 10.413582 40 H 7.129246 9.155753 9.016908 9.036732 9.975723 41 H 4.920660 7.095836 6.719851 6.584385 7.511642 42 H 5.275678 6.510884 2.259381 3.356463 3.551138 43 H 4.719976 6.963454 3.799549 2.589457 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618922 6.142592 0.000000 10 N 15.688868 14.233523 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192207 14.598067 13 C 3.609480 2.431648 1.454621 4.895381 12.339102 14 C 4.488136 2.870350 2.438682 3.775505 11.377074 15 C 4.924408 3.711827 3.270468 3.608105 10.991686 16 C 5.565830 4.207835 4.201851 4.021689 11.134773 17 C 6.147578 5.150036 5.129415 4.815625 11.372527 18 C 6.398124 5.809594 5.488333 5.079289 11.233229 19 C 5.606517 5.273234 4.685771 5.041366 11.463939 20 C 4.703046 4.188590 3.472967 4.541486 11.511499 21 C 5.780637 4.331207 3.757642 2.409539 9.954888 22 C 7.087867 5.393830 5.042955 1.300279 8.874970 23 C 9.193833 7.252279 7.176967 2.307884 7.766437 24 C 9.304452 7.564462 7.249336 1.377683 6.863678 25 C 10.632737 8.976961 8.576165 2.459519 5.388706 26 C 11.809122 10.034562 9.738481 3.740806 4.831560 27 C 13.044713 11.337144 10.974266 4.879435 3.508943 28 C 13.219845 11.685834 11.179295 5.072689 2.596043 29 C 12.190250 10.801962 10.192241 4.226143 3.509796 30 C 10.861615 9.427696 8.851501 2.840424 4.833351 31 C 14.582156 13.094844 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182819 33 H 2.152160 3.226364 2.129239 7.331998 14.510170 34 H 5.894994 4.214736 4.477261 4.116582 11.220720 35 H 7.441443 6.894004 6.567414 5.477806 10.938743 36 H 6.024828 4.877574 4.033137 2.565617 9.716581 37 H 10.052836 8.029280 8.069305 3.351046 7.730370 38 H 11.846874 9.943947 9.783189 4.094967 5.635285 39 H 13.955642 12.176028 11.877785 5.845012 3.487529 40 H 12.512572 11.281431 10.571941 4.860838 3.489038 41 H 10.084631 8.801813 8.125698 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125104 43 H 4.147166 2.791325 2.085828 5.110483 12.428353 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647911 4.124065 2.680293 1.557453 0.000000 16 C 5.049922 5.058959 3.892550 2.586948 1.483312 17 C 5.760119 5.748446 4.984271 3.820740 2.455872 18 C 6.313663 5.870170 5.296403 4.363825 2.818296 19 C 5.746455 4.919454 4.477552 3.860361 2.418093 20 C 4.810183 3.856831 3.151130 2.664017 1.473462 21 C 5.480401 4.792416 2.596562 1.471149 1.575846 22 C 6.615747 6.176487 3.879455 2.616818 2.673011 23 C 8.507637 8.405156 6.081000 4.784747 4.870117 24 C 8.801965 8.378535 6.031582 4.829487 4.729149 25 C 10.202453 9.648817 7.308516 6.184284 5.972973 26 C 11.285510 10.869164 8.485101 7.328247 7.194302 27 C 12.578949 12.061824 9.689601 8.579902 8.373466 28 C 12.890050 12.166688 9.868001 8.845865 8.517316 29 C 11.964002 11.098968 8.885342 7.934000 7.524297 30 C 10.598090 9.794287 7.557689 6.563158 6.189227 31 C 14.290106 13.506021 11.229956 10.244080 9.880330 32 H 1.080290 3.136232 4.463325 4.878593 5.415063 33 H 3.151653 1.080343 2.873779 4.066943 4.436007 34 H 5.147548 5.493077 4.171405 2.767515 2.225507 35 H 7.380593 6.918971 6.322497 5.350971 3.796151 36 H 5.950128 4.885927 2.759037 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842019 38 H 11.210368 10.981387 8.581483 7.379695 7.365472 39 H 13.431309 13.001466 10.604247 9.474261 9.314106 40 H 12.396167 11.381502 9.273438 8.418417 7.926517 41 H 9.922816 8.983637 6.847473 5.938803 5.480182 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898656 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626882 2.650190 22 C 3.092064 4.135612 4.650922 4.581427 3.877635 23 C 4.717875 5.570413 6.309120 6.613156 6.136979 24 C 4.832091 5.572796 6.002662 6.183078 5.778281 25 C 6.092431 6.659722 6.901222 7.105758 6.848092 26 C 7.170100 7.726149 8.081724 8.394990 8.155454 27 C 8.378358 8.831599 9.054309 9.368300 9.219873 28 C 8.653538 9.007917 9.004737 9.229064 9.165643 29 C 7.795571 8.123153 7.972082 8.082845 8.033436 30 C 6.481393 6.907565 6.852180 6.937598 6.791341 31 C 10.020891 10.304082 10.217815 10.446475 10.450551 32 H 5.575799 6.209437 6.889945 6.476521 5.649848 33 H 5.543321 6.148775 6.025345 4.906025 3.891006 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695236 2.727878 37 H 5.536808 6.331523 7.160073 7.571317 7.140294 38 H 7.223364 7.854079 8.393070 8.769654 8.466654 39 H 9.243789 9.698688 9.993628 10.365057 10.216827 40 H 8.290518 8.529877 8.197594 8.226361 8.252832 41 H 5.926680 6.327094 6.120571 6.070889 5.926307 42 H 4.311573 5.250154 5.265746 4.247092 2.947450 43 H 4.673252 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307781 7.332216 9.053353 9.470006 10.900778 33 H 5.003434 6.454744 8.788988 8.599173 9.773284 34 H 2.963985 3.065765 4.268613 4.684821 6.032771 35 H 4.862155 5.264423 6.676026 6.282086 6.995334 36 H 1.085500 2.131134 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162113 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896751 4.634855 3.406445 41 H 4.471007 3.733546 4.038671 2.675805 2.146679 42 H 2.751549 4.143828 6.478743 6.199402 7.343636 43 H 3.082647 4.110007 6.087918 6.127005 7.400639 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922098 13.243364 13.627518 12.754997 11.378663 33 H 11.051224 12.174170 12.159942 11.019240 9.770184 34 H 6.964218 8.243518 8.690996 7.976433 6.645863 35 H 8.124510 8.980958 8.850555 7.836064 6.842615 36 H 6.262158 7.326719 7.310497 6.225611 4.935247 37 H 2.912493 4.246261 5.282274 5.310437 4.312347 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602004 9.716916 9.742156 8.658647 7.391391 43 H 8.490019 9.705097 9.958708 9.056268 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041368 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088247 5.542238 6.116188 0.000000 35 H 9.977909 7.926807 7.016508 4.185972 0.000000 36 H 8.629793 6.874843 4.862092 3.974842 5.106801 37 H 6.624618 9.746139 9.766713 4.959507 7.468620 38 H 4.587105 11.773282 11.261067 6.856934 8.500047 39 H 2.673357 14.056239 13.152367 9.028203 9.903593 40 H 2.673816 13.231941 11.204439 8.591805 7.996053 41 H 4.601124 10.751193 8.889213 6.242737 6.149362 42 H 11.050372 5.193886 2.567922 4.796739 6.233323 43 H 11.319842 4.805308 3.522064 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611041 2.251686 0.000000 39 H 8.325657 4.699124 2.460952 0.000000 40 H 6.548772 6.332365 4.958548 4.300514 0.000000 41 H 4.133219 4.785239 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829326 10.683385 8.927334 43 H 3.234452 6.967944 8.516881 10.571783 9.498288 41 42 43 41 H 0.000000 42 H 6.577009 0.000000 43 H 7.120504 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267954 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484157635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000050 0.000028 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2869 573. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000000211 -0.000000764 2 9 -0.000000270 0.000000647 0.000000449 3 9 -0.000000587 0.000001442 0.000000627 4 8 0.000000171 0.000000890 -0.000000820 5 1 0.000000069 0.000001284 -0.000000922 6 7 -0.000000476 0.000002772 -0.000000261 7 7 -0.000000177 0.000002137 -0.000000709 8 7 -0.000000144 0.000001877 -0.000000544 9 7 0.000000068 -0.000000565 -0.000000166 10 7 0.000000369 -0.000003607 0.000000791 11 6 -0.000000327 0.000002548 -0.000000748 12 6 -0.000000424 0.000002225 -0.000000104 13 6 -0.000000089 0.000001308 -0.000000433 14 6 -0.000000090 0.000000876 -0.000000310 15 6 -0.000000157 0.000000938 0.000000037 16 6 -0.000000116 0.000000714 0.000000055 17 6 -0.000000487 0.000000784 0.000000446 18 6 -0.000000618 0.000000597 0.000001004 19 6 -0.000000490 0.000000974 0.000001036 20 6 -0.000000676 0.000000925 0.000000655 21 6 -0.000000051 0.000000371 -0.000000038 22 6 0.000000191 -0.000000150 -0.000000227 23 6 0.000000493 -0.000000974 -0.000000675 24 6 0.000000353 -0.000001077 -0.000000202 25 6 0.000000375 -0.000001578 0.000000023 26 6 0.000000562 -0.000002077 -0.000000239 27 6 0.000000521 -0.000002773 -0.000000086 28 6 0.000000398 -0.000002736 0.000000347 29 6 0.000000286 -0.000002088 0.000000565 30 6 0.000000216 -0.000001702 0.000000441 31 6 0.000000386 -0.000003068 0.000001085 32 1 -0.000000288 0.000002782 -0.000000934 33 1 -0.000000550 0.000002266 0.000000130 34 1 -0.000000022 0.000000591 -0.000000298 35 1 -0.000000645 0.000000443 0.000001306 36 1 -0.000000165 0.000000310 0.000000161 37 1 0.000000666 -0.000001193 -0.000000908 38 1 0.000000713 -0.000002021 -0.000000624 39 1 0.000000712 -0.000002929 -0.000000200 40 1 0.000000049 -0.000002204 0.000001123 41 1 0.000000034 -0.000001327 0.000000700 42 1 -0.000000263 0.000001294 -0.000000045 43 1 0.000000026 0.000001286 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003607 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000077 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 76 DE= 1.23D-11 DEPred=-1.16D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00212 0.00230 0.00921 0.01047 Eigenvalues --- 0.01284 0.01573 0.01638 0.01690 0.01816 Eigenvalues --- 0.01864 0.01889 0.01962 0.02048 0.02066 Eigenvalues --- 0.02114 0.02145 0.02153 0.02182 0.02198 Eigenvalues --- 0.02209 0.02258 0.02261 0.02341 0.02460 Eigenvalues --- 0.02498 0.02547 0.02584 0.02621 0.02952 Eigenvalues --- 0.03287 0.03521 0.04186 0.05209 0.05659 Eigenvalues --- 0.05971 0.06401 0.06560 0.07523 0.08096 Eigenvalues --- 0.08468 0.09153 0.10016 0.10448 0.12803 Eigenvalues --- 0.13610 0.15208 0.15726 0.15877 0.15981 Eigenvalues --- 0.15997 0.16003 0.16009 0.16020 0.16184 Eigenvalues --- 0.16711 0.16922 0.18152 0.20778 0.20953 Eigenvalues --- 0.22004 0.22549 0.22888 0.22941 0.23733 Eigenvalues --- 0.23925 0.24240 0.24561 0.24828 0.24984 Eigenvalues --- 0.25179 0.25770 0.26330 0.27314 0.28532 Eigenvalues --- 0.29986 0.30609 0.31092 0.31714 0.33046 Eigenvalues --- 0.33340 0.34060 0.34514 0.34872 0.35019 Eigenvalues --- 0.35071 0.35209 0.35324 0.35394 0.35434 Eigenvalues --- 0.35446 0.35520 0.35719 0.35778 0.36058 Eigenvalues --- 0.36270 0.36374 0.37768 0.40595 0.42262 Eigenvalues --- 0.42513 0.44298 0.45242 0.45818 0.46346 Eigenvalues --- 0.46535 0.47827 0.48853 0.49421 0.50141 Eigenvalues --- 0.51007 0.51848 0.51996 0.52492 0.53801 Eigenvalues --- 0.55369 0.56009 0.57223 0.58994 0.62328 Eigenvalues --- 0.64967 0.68206 1.29835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.45251950D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29416 0.70584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 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0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.385458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606844 5.318270 7.278280 2 9 0 -1.117586 7.949375 3.830030 3 9 0 3.886699 9.618558 3.858108 4 8 0 3.104094 5.630770 4.900758 5 1 0 3.259495 5.388348 3.966183 6 7 0 5.281244 7.428705 0.957485 7 7 0 4.376821 6.028882 2.470975 8 7 0 4.959884 7.077844 3.090265 9 7 0 2.045535 7.545522 8.477221 10 7 0 -0.362097 9.394126 15.463700 11 6 0 4.592450 6.286003 1.193326 12 6 0 5.490411 7.901359 2.173724 13 6 0 4.932938 7.176714 4.541272 14 6 0 3.528690 6.933771 5.059553 15 6 0 2.414505 8.012836 4.918590 16 6 0 1.056037 7.523331 4.579238 17 6 0 0.112347 8.380441 4.146428 18 6 0 0.347015 9.811572 4.260701 19 6 0 1.636154 10.187597 4.203219 20 6 0 2.660905 9.352325 4.356323 21 6 0 3.059354 7.586268 6.291727 22 6 0 2.276079 6.926757 7.357085 23 6 0 0.975938 5.536110 8.857421 24 6 0 1.308891 6.770023 9.345534 25 6 0 0.949587 7.317669 10.667247 26 6 0 0.334625 6.521067 11.642172 27 6 0 -0.006405 7.050535 12.876473 28 6 0 0.270953 8.394686 13.152899 29 6 0 0.890057 9.199498 12.190644 30 6 0 1.225440 8.659663 10.957974 31 6 0 -0.079713 8.948478 14.433005 32 1 0 4.240134 5.626642 0.413491 33 1 0 6.002629 8.815457 2.436779 34 1 0 0.824407 6.471846 4.695395 35 1 0 -0.477006 10.448598 4.576569 36 1 0 3.686059 8.378492 6.689136 37 1 0 0.399321 4.753528 9.328253 38 1 0 0.125919 5.475448 11.443472 39 1 0 -0.481469 6.430889 13.628534 40 1 0 1.103120 10.239274 12.412103 41 1 0 1.704696 9.273134 10.204432 42 1 0 5.314123 8.155699 4.821083 43 1 0 5.575877 6.399889 4.964194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122076 0.000000 3 F 5.948764 5.275398 0.000000 4 O 2.827017 4.934063 4.195478 0.000000 5 H 3.702182 5.073090 4.277819 0.977930 0.000000 6 N 7.609704 7.033324 3.892792 4.849943 4.159662 7 N 5.593561 5.976942 3.879450 2.771673 1.973410 8 N 5.646100 6.184050 2.862960 2.969152 2.552049 9 N 2.567210 5.636028 5.387352 4.192602 5.145538 10 N 9.353633 11.747355 12.360923 11.736826 12.702563 11 C 6.846679 6.505654 4.324936 4.048405 3.204885 12 C 6.914545 6.812583 2.890989 4.276306 3.808559 13 C 4.691261 6.140986 2.742978 2.421537 2.515828 14 C 3.350535 4.912338 2.963059 1.379605 1.912134 15 C 3.671667 3.696574 2.422874 2.479937 2.917023 16 C 3.528529 2.338260 3.594809 2.807081 3.128773 17 C 4.628058 1.341141 3.982686 4.132827 4.346223 18 C 5.557222 2.407968 3.567730 5.048788 5.304167 19 C 5.759098 3.568192 2.346883 4.837983 5.071904 20 C 5.091413 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000282 4.699226 2.898057 3.851237 23 C 1.714405 5.956622 7.080398 4.493684 5.400063 24 C 2.543601 6.139988 6.698588 4.927138 5.886536 25 C 3.989321 7.170760 7.764347 6.382784 7.345898 26 C 4.702002 8.073323 9.099633 7.342292 8.292088 27 C 6.078083 9.158644 10.152926 8.677729 9.634430 28 C 6.764620 9.436218 10.048115 9.152254 10.117569 29 C 6.301511 8.688688 8.864910 8.413098 9.369144 30 C 4.985030 7.536701 7.642635 7.028044 7.982733 31 C 8.198352 10.700395 11.314145 10.583362 11.548991 32 H 7.358984 6.765575 5.284477 4.628841 3.693245 33 H 7.415752 7.306758 2.672509 4.961343 4.648541 34 H 2.935003 2.589070 4.469953 2.438557 2.763218 35 H 6.161327 2.685848 4.499675 6.011726 6.319822 36 H 3.746356 5.606571 3.097215 3.329708 4.066619 37 H 2.445289 6.537958 8.108810 5.261945 6.110269 38 H 4.423423 8.101303 9.425845 7.190324 8.107819 39 H 6.776777 9.935850 11.167065 9.469453 10.413584 40 H 7.129247 9.155716 9.016896 9.036731 9.975720 41 H 4.920660 7.095817 6.719842 6.584383 7.511639 42 H 5.275675 6.510886 2.259384 3.356463 3.551139 43 H 4.719970 6.963453 3.799550 2.589455 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618919 6.142594 0.000000 10 N 15.688865 14.233521 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422437 12 C 1.321511 2.198775 1.341523 7.192209 14.598071 13 C 3.609480 2.431648 1.454621 4.895387 12.339115 14 C 4.488136 2.870346 2.438682 3.775506 11.377076 15 C 4.924404 3.711816 3.270465 3.608098 10.991671 16 C 5.565827 4.207821 4.201848 4.021676 11.134743 17 C 6.147573 5.150021 5.129411 4.815608 11.372481 18 C 6.398118 5.809579 5.488329 5.079271 11.233179 19 C 5.606511 5.273219 4.685768 5.041353 11.463902 20 C 4.703041 4.188578 3.472964 4.541478 11.511478 21 C 5.780636 4.331202 3.757641 2.409539 9.954888 22 C 7.087866 5.393827 5.042955 1.300279 8.874970 23 C 9.193833 7.252277 7.176967 2.307883 7.766438 24 C 9.304452 7.564459 7.249338 1.377683 6.863678 25 C 10.632736 8.976958 8.576168 2.459519 5.388706 26 C 11.809123 10.034563 9.738488 3.740807 4.831560 27 C 13.044713 11.337144 10.974272 4.879435 3.508943 28 C 13.219843 11.685832 11.179300 5.072689 2.596043 29 C 12.190246 10.801958 10.192243 4.226142 3.509796 30 C 10.861611 9.427691 8.851501 2.840422 4.833351 31 C 14.582154 13.094842 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182809 33 H 2.152160 3.226364 2.129239 7.332003 14.510178 34 H 5.894994 4.214725 4.477259 4.116570 11.220692 35 H 7.441437 6.893988 6.567410 5.477787 10.938681 36 H 6.024827 4.877571 4.033137 2.565620 9.716587 37 H 10.052836 8.029277 8.069305 3.351046 7.730371 38 H 11.846878 9.943951 9.783198 4.094970 5.635285 39 H 13.955643 12.176030 11.877794 5.845013 3.487529 40 H 12.512565 11.281424 10.571941 4.860837 3.489038 41 H 10.084624 8.801806 8.125695 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125118 43 H 4.147166 2.791329 2.085828 5.110495 12.428381 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621130 1.516426 0.000000 15 C 4.647902 4.124065 2.680293 1.557453 0.000000 16 C 5.049911 5.058960 3.892550 2.586948 1.483311 17 C 5.760105 5.748448 4.984271 3.820740 2.455871 18 C 6.313647 5.870171 5.296403 4.363824 2.818295 19 C 5.746440 4.919455 4.477553 3.860361 2.418093 20 C 4.810171 3.856831 3.151130 2.664017 1.473462 21 C 5.480398 4.792417 2.596563 1.471149 1.575847 22 C 6.615744 6.176489 3.879456 2.616818 2.673010 23 C 8.507635 8.405158 6.081001 4.784747 4.870116 24 C 8.801962 8.378538 6.031588 4.829488 4.729143 25 C 10.202449 9.648819 7.308524 6.184285 5.972964 26 C 11.285509 10.869170 8.485113 7.328250 7.194291 27 C 12.578947 12.061830 9.689614 8.579905 8.373454 28 C 12.890045 12.166692 9.868013 8.845867 8.517303 29 C 11.963995 11.098969 8.885350 7.934000 7.524285 30 C 10.598083 9.794287 7.557694 6.563157 6.189218 31 C 14.290101 13.506025 11.229969 10.244082 9.880315 32 H 1.080290 3.136232 4.463326 4.878590 5.415050 33 H 3.151653 1.080343 2.873779 4.066947 4.436014 34 H 5.147541 5.493080 4.171405 2.767515 2.225507 35 H 7.380577 6.918972 6.322497 5.350971 3.796150 36 H 5.950124 4.885928 2.759039 2.183466 2.210291 37 H 9.279431 9.328201 7.024294 5.724353 5.842019 38 H 11.210370 10.981395 8.581498 7.379700 7.365463 39 H 13.431308 13.001473 10.604263 9.474265 9.314094 40 H 12.396157 11.381501 9.273444 8.418416 7.926505 41 H 9.922807 8.983634 6.847475 5.938801 5.480174 42 H 4.144538 2.665384 1.087203 2.176637 2.904772 43 H 3.898659 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092061 4.135608 4.650918 4.581425 3.877634 23 C 4.717872 5.570410 6.309117 6.613154 6.136978 24 C 4.832080 5.572780 6.002646 6.183067 5.778274 25 C 6.092413 6.659696 6.901195 7.105739 6.848080 26 C 7.170078 7.726116 8.081689 8.394965 8.155440 27 C 8.378332 8.831560 9.054268 9.368271 9.219856 28 C 8.653512 9.007879 9.004695 9.229034 9.165625 29 C 7.795549 8.123121 7.972047 8.082818 8.033420 30 C 6.481375 6.907540 6.852153 6.937578 6.791328 31 C 10.020863 10.304039 10.217769 10.446441 10.450531 32 H 5.575783 6.209417 6.889923 6.476501 5.649833 33 H 5.543329 6.148785 6.025355 4.906035 3.891015 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370382 3.695235 2.727877 37 H 5.536807 6.331522 7.160072 7.571317 7.140293 38 H 7.223341 7.854045 8.393036 8.769630 8.466641 39 H 9.243761 9.698645 9.993583 10.365025 10.216810 40 H 8.290497 8.529846 8.197559 8.226334 8.252815 41 H 5.926667 6.327077 6.120552 6.070873 5.926296 42 H 4.311575 5.250157 5.265748 4.247096 2.947453 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307776 7.332211 9.053349 9.470000 10.900770 33 H 5.003438 6.454748 8.788992 8.599178 9.773290 34 H 2.963985 3.065761 4.268609 4.684809 6.032753 35 H 4.862154 5.264419 6.676022 6.282067 6.995302 36 H 1.085500 2.131134 4.486128 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292939 4.840252 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146680 42 H 2.751550 4.143829 6.478744 6.199407 7.343644 43 H 3.082649 4.110011 6.087920 6.127015 7.400655 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922092 13.243357 13.627508 12.754986 11.378652 33 H 11.051233 12.174180 12.159949 11.019245 9.770188 34 H 6.964196 8.243493 8.690972 7.976412 6.645846 35 H 8.124468 8.980908 8.850504 7.836022 6.842583 36 H 6.262164 7.326725 7.310502 6.225614 4.935249 37 H 2.912491 4.246260 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602017 9.716930 9.742168 8.658655 7.391397 43 H 8.490042 9.705122 9.958731 9.056285 7.743273 31 32 33 34 35 31 C 0.000000 32 H 15.041358 0.000000 33 H 13.450725 4.167569 0.000000 34 H 10.088220 5.542226 6.116195 0.000000 35 H 9.977851 7.926784 7.016518 4.185971 0.000000 36 H 8.629799 6.874838 4.862096 3.974841 5.106799 37 H 6.624619 9.746136 9.766716 4.959505 7.468619 38 H 4.587105 11.773279 11.261079 6.856912 8.500005 39 H 2.673357 14.056234 13.152379 9.028176 9.903538 40 H 2.673816 13.231928 11.204442 8.591785 7.996011 41 H 4.601124 10.751181 8.889214 6.242725 6.149340 42 H 11.050385 5.193886 2.567922 4.796740 6.233326 43 H 11.319867 4.805311 3.522061 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611049 2.251681 0.000000 39 H 8.325664 4.699122 2.460952 0.000000 40 H 6.548773 6.332367 4.958548 4.300514 0.000000 41 H 4.133218 4.785242 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829340 10.683401 8.927341 43 H 3.234456 6.967945 8.516905 10.571811 9.498304 41 42 43 41 H 0.000000 42 H 6.577011 0.000000 43 H 7.120511 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267965 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492709785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000037 -0.000021 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000316 -0.000000266 -0.000000841 2 9 -0.000000365 0.000000623 0.000000388 3 9 -0.000000614 0.000001430 0.000000630 4 8 0.000000225 0.000000943 -0.000000848 5 1 0.000000075 0.000001292 -0.000000901 6 7 -0.000000470 0.000002766 -0.000000325 7 7 -0.000000072 0.000001953 -0.000000908 8 7 -0.000000269 0.000001950 -0.000000371 9 7 0.000000088 -0.000000623 -0.000000000 10 7 0.000000462 -0.000003626 0.000000926 11 6 -0.000000314 0.000002503 -0.000000584 12 6 -0.000000422 0.000002298 -0.000000242 13 6 -0.000000187 0.000001338 -0.000000379 14 6 -0.000000092 0.000000808 -0.000000333 15 6 -0.000000229 0.000000806 0.000000238 16 6 -0.000000205 0.000000755 0.000000074 17 6 -0.000000293 0.000000525 0.000000518 18 6 -0.000000555 0.000000847 0.000000966 19 6 -0.000000652 0.000000970 0.000000995 20 6 -0.000000456 0.000000990 0.000000631 21 6 -0.000000004 0.000000405 -0.000000231 22 6 0.000000143 -0.000000143 -0.000000204 23 6 0.000000520 -0.000000882 -0.000000735 24 6 0.000000364 -0.000001018 -0.000000183 25 6 0.000000339 -0.000001601 -0.000000005 26 6 0.000000613 -0.000002058 -0.000000339 27 6 0.000000570 -0.000002572 0.000000028 28 6 0.000000420 -0.000002662 0.000000431 29 6 0.000000193 -0.000002160 0.000000710 30 6 0.000000134 -0.000001755 0.000000468 31 6 0.000000369 -0.000003180 0.000000720 32 1 -0.000000218 0.000002771 -0.000000904 33 1 -0.000000574 0.000002320 0.000000169 34 1 -0.000000009 0.000000646 -0.000000314 35 1 -0.000000674 0.000000441 0.000001302 36 1 -0.000000140 0.000000310 0.000000199 37 1 0.000000666 -0.000001187 -0.000000900 38 1 0.000000740 -0.000002028 -0.000000610 39 1 0.000000757 -0.000002944 -0.000000197 40 1 0.000000041 -0.000002259 0.000001102 41 1 0.000000020 -0.000001315 0.000000658 42 1 -0.000000309 0.000001313 -0.000000048 43 1 0.000000069 0.000001275 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000033 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 77 DE= -2.50D-11 DEPred=-3.39D-11 R= 7.39D-01 Trust test= 7.39D-01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.00212 0.00286 0.00908 0.01054 Eigenvalues --- 0.01281 0.01567 0.01632 0.01686 0.01818 Eigenvalues --- 0.01856 0.01875 0.01961 0.02056 0.02067 Eigenvalues --- 0.02114 0.02145 0.02153 0.02182 0.02198 Eigenvalues --- 0.02209 0.02253 0.02262 0.02347 0.02461 Eigenvalues --- 0.02495 0.02546 0.02581 0.02624 0.02968 Eigenvalues --- 0.03330 0.03536 0.04170 0.05238 0.05654 Eigenvalues --- 0.05973 0.06390 0.06640 0.07460 0.08036 Eigenvalues --- 0.08425 0.09158 0.10165 0.10348 0.12649 Eigenvalues --- 0.13618 0.15380 0.15717 0.15890 0.15980 Eigenvalues --- 0.15999 0.16003 0.16010 0.16019 0.16196 Eigenvalues --- 0.16753 0.17007 0.18166 0.20748 0.20969 Eigenvalues --- 0.21998 0.22554 0.22888 0.22988 0.23750 Eigenvalues --- 0.23931 0.24233 0.24565 0.24829 0.24983 Eigenvalues --- 0.25169 0.25745 0.26299 0.27265 0.28554 Eigenvalues --- 0.29773 0.30554 0.30960 0.31544 0.33121 Eigenvalues --- 0.33274 0.33638 0.34364 0.34828 0.35019 Eigenvalues --- 0.35106 0.35221 0.35331 0.35396 0.35424 Eigenvalues --- 0.35449 0.35520 0.35702 0.35749 0.36014 Eigenvalues --- 0.36130 0.36416 0.37719 0.40532 0.42350 Eigenvalues --- 0.42514 0.44100 0.45276 0.45802 0.46343 Eigenvalues --- 0.46532 0.47821 0.48874 0.49302 0.49724 Eigenvalues --- 0.51046 0.51495 0.51887 0.52462 0.53677 Eigenvalues --- 0.55187 0.55988 0.57033 0.58813 0.62391 Eigenvalues --- 0.65010 0.67387 1.29864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.49668868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29949047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 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2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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-0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.449380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606805 5.318286 7.278266 2 9 0 -1.117588 7.949376 3.829996 3 9 0 3.886696 9.618559 3.858103 4 8 0 3.104086 5.630774 4.900759 5 1 0 3.259495 5.388349 3.966186 6 7 0 5.281269 7.428692 0.957498 7 7 0 4.376841 6.028872 2.470987 8 7 0 4.959891 7.077841 3.090277 9 7 0 2.045521 7.545528 8.477219 10 7 0 -0.362048 9.394105 15.463727 11 6 0 4.592481 6.285987 1.193339 12 6 0 5.490422 7.901355 2.173736 13 6 0 4.932931 7.176719 4.541283 14 6 0 3.528680 6.933776 5.059554 15 6 0 2.414496 8.012840 4.918582 16 6 0 1.056030 7.523335 4.579221 17 6 0 0.112343 8.380443 4.146401 18 6 0 0.347010 9.811574 4.260672 19 6 0 1.636149 10.187599 4.203199 20 6 0 2.660899 9.352328 4.356312 21 6 0 3.059336 7.586276 6.291723 22 6 0 2.276056 6.926767 7.357079 23 6 0 0.975905 5.536125 8.857410 24 6 0 1.308873 6.770031 9.345530 25 6 0 0.949581 7.317671 10.667249 26 6 0 0.334640 6.521062 11.642181 27 6 0 -0.006377 7.050524 12.876488 28 6 0 0.270974 8.394677 13.152912 29 6 0 0.890057 9.199497 12.190650 30 6 0 1.225427 8.659667 10.957975 31 6 0 -0.079677 8.948462 14.433026 32 1 0 4.240177 5.626619 0.413504 33 1 0 6.002630 8.815458 2.436792 34 1 0 0.824399 6.471849 4.695378 35 1 0 -0.477014 10.448601 4.576533 36 1 0 3.686040 8.378499 6.689135 37 1 0 0.399280 4.753546 9.328240 38 1 0 0.125944 5.475440 11.443482 39 1 0 -0.481424 6.430872 13.628554 40 1 0 1.103115 10.239273 12.412109 41 1 0 1.704668 9.273144 10.204428 42 1 0 5.314111 8.155707 4.821092 43 1 0 5.575869 6.399897 4.964213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122062 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827020 4.934063 4.195478 0.000000 5 H 3.702184 5.073092 4.277820 0.977930 0.000000 6 N 7.609706 7.033330 3.892797 4.849942 4.159661 7 N 5.593565 5.976955 3.879457 2.771674 1.973411 8 N 5.646103 6.184052 2.862962 2.969151 2.552048 9 N 2.567210 5.636048 5.387357 4.192602 5.145539 10 N 9.353633 11.747416 12.360935 11.736825 12.702563 11 C 6.846682 6.505667 4.324944 4.048405 3.204885 12 C 6.914546 6.812583 2.890990 4.276305 3.808557 13 C 4.691265 6.140986 2.742978 2.421537 2.515828 14 C 3.350537 4.912338 2.963059 1.379605 1.912135 15 C 3.671661 3.696575 2.422874 2.479937 2.917025 16 C 3.528518 2.338260 3.594808 2.807081 3.128775 17 C 4.628045 1.341141 3.982686 4.132827 4.346225 18 C 5.557211 2.407968 3.567729 5.048789 5.304170 19 C 5.759089 3.568191 2.346883 4.837983 5.071906 20 C 5.091407 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276767 2.400160 3.206098 22 C 1.743937 5.000286 4.699227 2.898058 3.851238 23 C 1.714405 5.956626 7.080399 4.493685 5.400064 24 C 2.543601 6.140007 6.698592 4.927138 5.886537 25 C 3.989321 7.170793 7.764354 6.382783 7.345899 26 C 4.702002 8.073368 9.099640 7.342289 8.292087 27 C 6.078083 9.158698 10.152935 8.677726 9.634429 28 C 6.764620 9.436269 10.048125 9.152252 10.117569 29 C 6.301511 8.688727 8.864920 8.413099 9.369146 30 C 4.985030 7.536731 7.642644 7.028045 7.982735 31 C 8.198352 10.700452 11.314156 10.583360 11.548992 32 H 7.358987 6.765594 5.284487 4.628842 3.693245 33 H 7.415752 7.306751 2.672504 4.961341 4.648539 34 H 2.934992 2.589070 4.469952 2.438557 2.763220 35 H 6.161314 2.685848 4.499675 6.011727 6.319824 36 H 3.746358 5.606573 3.097217 3.329707 4.066619 37 H 2.445289 6.537958 8.108811 5.261948 6.110272 38 H 4.423423 8.101352 9.425850 7.190319 8.107816 39 H 6.776777 9.935910 11.167074 9.469449 10.413582 40 H 7.129246 9.155753 9.016908 9.036732 9.975723 41 H 4.920660 7.095835 6.719850 6.584385 7.511643 42 H 5.275678 6.510883 2.259381 3.356463 3.551138 43 H 4.719979 6.963454 3.799549 2.589457 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618921 6.142592 0.000000 10 N 15.688868 14.233523 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192207 14.598067 13 C 3.609480 2.431648 1.454621 4.895381 12.339101 14 C 4.488137 2.870349 2.438682 3.775505 11.377074 15 C 4.924409 3.711826 3.270467 3.608105 10.991687 16 C 5.565832 4.207833 4.201851 4.021689 11.134775 17 C 6.147580 5.150034 5.129414 4.815625 11.372529 18 C 6.398125 5.809592 5.488333 5.079289 11.233232 19 C 5.606518 5.273231 4.685771 5.041366 11.463940 20 C 4.703047 4.188588 3.472967 4.541486 11.511500 21 C 5.780638 4.331206 3.757642 2.409539 9.954888 22 C 7.087868 5.393830 5.042955 1.300279 8.874971 23 C 9.193835 7.252280 7.176968 2.307883 7.766438 24 C 9.304454 7.564462 7.249336 1.377683 6.863678 25 C 10.632738 8.976960 8.576165 2.459519 5.388706 26 C 11.809123 10.034562 9.738481 3.740806 4.831560 27 C 13.044713 11.337143 10.974265 4.879435 3.508943 28 C 13.219846 11.685833 11.179295 5.072689 2.596043 29 C 12.190251 10.801962 10.192241 4.226143 3.509797 30 C 10.861616 9.427696 8.851501 2.840424 4.833351 31 C 14.582157 13.094844 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182820 33 H 2.152160 3.226364 2.129239 7.331998 14.510170 34 H 5.894997 4.214734 4.477261 4.116582 11.220722 35 H 7.441445 6.894001 6.567413 5.477807 10.938747 36 H 6.024828 4.877574 4.033136 2.565616 9.716581 37 H 10.052838 8.029281 8.069306 3.351046 7.730370 38 H 11.846875 9.943947 9.783188 4.094967 5.635285 39 H 13.955642 12.176028 11.877785 5.845012 3.487529 40 H 12.512572 11.281430 10.571941 4.860838 3.489038 41 H 10.084631 8.801813 8.125698 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941990 12.125102 43 H 4.147165 2.791327 2.085828 5.110483 12.428352 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647911 4.124066 2.680292 1.557453 0.000000 16 C 5.049922 5.058961 3.892550 2.586948 1.483312 17 C 5.760118 5.748449 4.984271 3.820740 2.455872 18 C 6.313662 5.870173 5.296403 4.363825 2.818296 19 C 5.746454 4.919456 4.477552 3.860361 2.418093 20 C 4.810182 3.856833 3.151130 2.664017 1.473462 21 C 5.480401 4.792417 2.596562 1.471149 1.575846 22 C 6.615747 6.176488 3.879455 2.616818 2.673011 23 C 8.507638 8.405158 6.081000 4.784747 4.870117 24 C 8.801966 8.378536 6.031582 4.829487 4.729149 25 C 10.202454 9.648817 7.308516 6.184284 5.972973 26 C 11.285511 10.869164 8.485100 7.328247 7.194302 27 C 12.578950 12.061824 9.689600 8.579902 8.373467 28 C 12.890050 12.166688 9.868000 8.845865 8.517317 29 C 11.964002 11.098968 8.885342 7.934000 7.524297 30 C 10.598090 9.794287 7.557689 6.563158 6.189227 31 C 14.290106 13.506021 11.229956 10.244080 9.880330 32 H 1.080290 3.136232 4.463325 4.878593 5.415062 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147549 5.493080 4.171405 2.767514 2.225507 35 H 7.380592 6.918973 6.322497 5.350971 3.796151 36 H 5.950127 4.885927 2.759037 2.183465 2.210291 37 H 9.279435 9.328201 7.024295 5.724354 5.842018 38 H 11.210369 10.981387 8.581482 7.379695 7.365473 39 H 13.431310 13.001466 10.604246 9.474261 9.314107 40 H 12.396167 11.381503 9.273437 8.418417 7.926517 41 H 9.922816 8.983637 6.847473 5.938803 5.480181 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898657 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092063 4.135611 4.650922 4.581427 3.877635 23 C 4.717874 5.570412 6.309119 6.613155 6.136978 24 C 4.832091 5.572796 6.002662 6.183078 5.778281 25 C 6.092431 6.659723 6.901223 7.105759 6.848092 26 C 7.170102 7.726152 8.081726 8.394991 8.155454 27 C 8.378359 8.831602 9.054312 9.368302 9.219873 28 C 8.653539 9.007919 9.004739 9.229065 9.165643 29 C 7.795571 8.123154 7.972082 8.082845 8.033436 30 C 6.481393 6.907565 6.852180 6.937598 6.791341 31 C 10.020893 10.304084 10.217818 10.446477 10.450551 32 H 5.575798 6.209436 6.889943 6.476519 5.649847 33 H 5.543324 6.148779 6.025349 4.906029 3.891010 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695237 2.727878 37 H 5.536807 6.331521 7.160072 7.571316 7.140293 38 H 7.223366 7.854082 8.393074 8.769656 8.466654 39 H 9.243792 9.698691 9.993632 10.365059 10.216828 40 H 8.290518 8.529877 8.197594 8.226360 8.252832 41 H 5.926678 6.327092 6.120570 6.070887 5.926306 42 H 4.311572 5.250153 5.265745 4.247092 2.947450 43 H 4.673252 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518126 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307781 7.332216 9.053354 9.470007 10.900778 33 H 5.003435 6.454745 8.788990 8.599174 9.773285 34 H 2.963985 3.065764 4.268612 4.684821 6.032772 35 H 4.862156 5.264423 6.676025 6.282086 6.995335 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162112 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896751 4.634855 3.406445 41 H 4.471008 3.733546 4.038671 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199401 7.343635 43 H 3.082647 4.110008 6.087919 6.127005 7.400639 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922099 13.243364 13.627518 12.754997 11.378663 33 H 11.051224 12.174170 12.159942 11.019240 9.770184 34 H 6.964220 8.243520 8.690997 7.976433 6.645863 35 H 8.124514 8.980962 8.850558 7.836066 6.842616 36 H 6.262157 7.326718 7.310496 6.225611 4.935247 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602002 9.716915 9.742154 8.658646 7.391390 43 H 8.490018 9.705095 9.958707 9.056268 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088248 5.542238 6.116191 0.000000 35 H 9.977912 7.926804 7.016512 4.185971 0.000000 36 H 8.629793 6.874842 4.862093 3.974842 5.106802 37 H 6.624618 9.746141 9.766715 4.959506 7.468618 38 H 4.587105 11.773283 11.261067 6.856937 8.500051 39 H 2.673357 14.056241 13.152367 9.028206 9.903598 40 H 2.673816 13.231941 11.204439 8.591805 7.996054 41 H 4.601125 10.751192 8.889214 6.242736 6.149360 42 H 11.050370 5.193886 2.567921 4.796738 6.233323 43 H 11.319841 4.805309 3.522062 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611040 2.251687 0.000000 39 H 8.325656 4.699124 2.460952 0.000000 40 H 6.548772 6.332364 4.958548 4.300514 0.000000 41 H 4.133220 4.785238 4.295367 4.958039 2.483773 42 H 2.487938 7.486297 8.829324 10.683383 8.927333 43 H 3.234451 6.967946 8.516879 10.571782 9.498289 41 42 43 41 H 0.000000 42 H 6.577009 0.000000 43 H 7.120505 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5483784516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000040 0.000023 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1983 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1304. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1852 687. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000000197 -0.000000752 2 9 -0.000000173 0.000000665 0.000000473 3 9 -0.000000527 0.000001409 0.000000602 4 8 0.000000090 0.000000864 -0.000000792 5 1 0.000000111 0.000001287 -0.000000923 6 7 -0.000000482 0.000002805 -0.000000369 7 7 -0.000000097 0.000002132 -0.000000613 8 7 -0.000000213 0.000001809 -0.000000551 9 7 0.000000159 -0.000000523 -0.000000112 10 7 0.000000371 -0.000003596 0.000000849 11 6 -0.000000329 0.000002558 -0.000000725 12 6 -0.000000460 0.000002248 -0.000000021 13 6 -0.000000055 0.000001320 -0.000000482 14 6 0.000000001 0.000000899 -0.000000380 15 6 -0.000000117 0.000000856 0.000000121 16 6 -0.000000189 0.000000676 0.000000022 17 6 -0.000000593 0.000000910 0.000000381 18 6 -0.000000542 0.000000600 0.000001036 19 6 -0.000000628 0.000000800 0.000001061 20 6 -0.000000665 0.000001150 0.000000594 21 6 -0.000000105 0.000000373 -0.000000001 22 6 0.000000160 -0.000000173 -0.000000247 23 6 0.000000495 -0.000001024 -0.000000655 24 6 0.000000312 -0.000001128 -0.000000304 25 6 0.000000386 -0.000001605 0.000000008 26 6 0.000000475 -0.000002115 -0.000000090 27 6 0.000000580 -0.000002515 -0.000000043 28 6 0.000000361 -0.000002644 0.000000520 29 6 0.000000160 -0.000002255 0.000000791 30 6 0.000000246 -0.000001539 0.000000530 31 6 0.000000504 -0.000003265 0.000000582 32 1 -0.000000273 0.000002777 -0.000000942 33 1 -0.000000558 0.000002279 0.000000107 34 1 -0.000000022 0.000000538 -0.000000293 35 1 -0.000000624 0.000000434 0.000001303 36 1 -0.000000152 0.000000339 0.000000159 37 1 0.000000672 -0.000001190 -0.000000921 38 1 0.000000695 -0.000002034 -0.000000650 39 1 0.000000728 -0.000002934 -0.000000265 40 1 0.000000062 -0.000002244 0.000001073 41 1 0.000000042 -0.000001325 0.000000680 42 1 -0.000000243 0.000001280 -0.000000046 43 1 -0.000000017 0.000001295 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000077 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 78 DE= 2.18D-11 DEPred=-5.45D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00190 0.00274 0.00925 0.01048 Eigenvalues --- 0.01288 0.01558 0.01638 0.01689 0.01816 Eigenvalues --- 0.01860 0.01883 0.01958 0.02045 0.02066 Eigenvalues --- 0.02114 0.02145 0.02152 0.02182 0.02198 Eigenvalues --- 0.02209 0.02259 0.02263 0.02341 0.02459 Eigenvalues --- 0.02496 0.02544 0.02583 0.02622 0.02953 Eigenvalues --- 0.03243 0.03522 0.04184 0.05217 0.05663 Eigenvalues --- 0.05972 0.06411 0.06594 0.07541 0.08072 Eigenvalues --- 0.08460 0.09152 0.10140 0.10393 0.12760 Eigenvalues --- 0.13662 0.15377 0.15727 0.15873 0.15981 Eigenvalues --- 0.15999 0.16004 0.16011 0.16019 0.16196 Eigenvalues --- 0.16755 0.16949 0.18198 0.20809 0.20936 Eigenvalues --- 0.21998 0.22561 0.22904 0.22925 0.23744 Eigenvalues --- 0.23927 0.24246 0.24582 0.24819 0.24983 Eigenvalues --- 0.25182 0.25786 0.26332 0.27321 0.28601 Eigenvalues --- 0.29898 0.30675 0.31151 0.31647 0.33060 Eigenvalues --- 0.33345 0.33847 0.34407 0.34834 0.35020 Eigenvalues --- 0.35098 0.35218 0.35328 0.35397 0.35441 Eigenvalues --- 0.35448 0.35526 0.35703 0.35800 0.36034 Eigenvalues --- 0.36202 0.36466 0.37636 0.40517 0.42390 Eigenvalues --- 0.42514 0.44053 0.45255 0.45811 0.46377 Eigenvalues --- 0.46568 0.47813 0.48900 0.49493 0.49788 Eigenvalues --- 0.50973 0.51750 0.51875 0.52490 0.53860 Eigenvalues --- 0.55258 0.56146 0.57254 0.58924 0.62497 Eigenvalues --- 0.65041 0.67844 1.29861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.42193055D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22079 0.77921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.700150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606832 5.318275 7.278275 2 9 0 -1.117587 7.949373 3.830020 3 9 0 3.886695 9.618559 3.858106 4 8 0 3.104093 5.630772 4.900758 5 1 0 3.259498 5.388348 3.966185 6 7 0 5.281250 7.428701 0.957488 7 7 0 4.376833 6.028876 2.470980 8 7 0 4.959887 7.077843 3.090268 9 7 0 2.045531 7.545524 8.477221 10 7 0 -0.362082 9.394119 15.463709 11 6 0 4.592463 6.285995 1.193331 12 6 0 5.490411 7.901360 2.173727 13 6 0 4.932936 7.176717 4.541275 14 6 0 3.528688 6.933774 5.059553 15 6 0 2.414502 8.012837 4.918587 16 6 0 1.056034 7.523331 4.579232 17 6 0 0.112344 8.380440 4.146420 18 6 0 0.347011 9.811571 4.260693 19 6 0 1.636150 10.187597 4.203213 20 6 0 2.660901 9.352326 4.356319 21 6 0 3.059348 7.586271 6.291725 22 6 0 2.276072 6.926761 7.357083 23 6 0 0.975927 5.536115 8.857417 24 6 0 1.308886 6.770026 9.345533 25 6 0 0.949586 7.317670 10.667248 26 6 0 0.334624 6.521068 11.642172 27 6 0 -0.006402 7.050533 12.876476 28 6 0 0.270960 8.394683 13.152903 29 6 0 0.890064 9.199496 12.190649 30 6 0 1.225443 8.659662 10.957977 31 6 0 -0.079701 8.948473 14.433012 32 1 0 4.240154 5.626629 0.413497 33 1 0 6.002622 8.815462 2.436781 34 1 0 0.824405 6.471846 4.695388 35 1 0 -0.477011 10.448597 4.576560 36 1 0 3.686052 8.378495 6.689135 37 1 0 0.399308 4.753534 9.328248 38 1 0 0.125915 5.475449 11.443470 39 1 0 -0.481466 6.430887 13.628536 40 1 0 1.103131 10.239270 12.412110 41 1 0 1.704699 9.273134 10.204435 42 1 0 5.314119 8.155704 4.821085 43 1 0 5.575875 6.399895 4.964200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122070 0.000000 3 F 5.948763 5.275397 0.000000 4 O 2.827018 4.934063 4.195478 0.000000 5 H 3.702183 5.073093 4.277821 0.977930 0.000000 6 N 7.609704 7.033325 3.892794 4.849942 4.159661 7 N 5.593563 5.976951 3.879456 2.771673 1.973411 8 N 5.646101 6.184052 2.862962 2.969151 2.552048 9 N 2.567210 5.636035 5.387354 4.192602 5.145539 10 N 9.353633 11.747374 12.360927 11.736826 12.702563 11 C 6.846680 6.505662 4.324941 4.048405 3.204885 12 C 6.914545 6.812581 2.890988 4.276305 3.808557 13 C 4.691263 6.140986 2.742978 2.421537 2.515827 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917025 16 C 3.528525 2.338260 3.594808 2.807081 3.128776 17 C 4.628052 1.341141 3.982686 4.132827 4.346226 18 C 5.557217 2.407968 3.567730 5.048789 5.304171 19 C 5.759094 3.568191 2.346883 4.837983 5.071907 20 C 5.091410 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000283 4.699227 2.898057 3.851238 23 C 1.714405 5.956622 7.080398 4.493684 5.400064 24 C 2.543601 6.139993 6.698590 4.927138 5.886536 25 C 3.989321 7.170770 7.764349 6.382784 7.345899 26 C 4.702002 8.073333 9.099635 7.342292 8.292088 27 C 6.078083 9.158657 10.152929 8.677728 9.634430 28 C 6.764620 9.436234 10.048118 9.152253 10.117569 29 C 6.301511 8.688704 8.864913 8.413098 9.369145 30 C 4.985030 7.536715 7.642638 7.028044 7.982734 31 C 8.198352 10.700413 11.314148 10.583361 11.548992 32 H 7.358985 6.765587 5.284484 4.628841 3.693245 33 H 7.415751 7.306751 2.672504 4.961341 4.648539 34 H 2.934999 2.589070 4.469952 2.438557 2.763220 35 H 6.161320 2.685848 4.499675 6.011726 6.319825 36 H 3.746357 5.606571 3.097216 3.329707 4.066619 37 H 2.445289 6.537957 8.108810 5.261946 6.110270 38 H 4.423423 8.101310 9.425847 7.190323 8.107819 39 H 6.776777 9.935863 11.167067 9.469452 10.413584 40 H 7.129247 9.155735 9.016901 9.036731 9.975721 41 H 4.920660 7.095831 6.719846 6.584383 7.511640 42 H 5.275677 6.510885 2.259383 3.356463 3.551138 43 H 4.719973 6.963454 3.799550 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618921 6.142593 0.000000 10 N 15.688866 14.233523 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422440 12 C 1.321511 2.198775 1.341523 7.192208 14.598070 13 C 3.609480 2.431648 1.454621 4.895385 12.339111 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924405 3.711822 3.270466 3.608101 10.991676 16 C 5.565827 4.207829 4.201850 4.021680 11.134754 17 C 6.147575 5.150030 5.129414 4.815613 11.372496 18 C 6.398121 5.809588 5.488332 5.079276 11.233194 19 C 5.606514 5.273228 4.685770 5.041357 11.463913 20 C 4.703043 4.188585 3.472966 4.541480 11.511485 21 C 5.780636 4.331205 3.757642 2.409539 9.954888 22 C 7.087867 5.393829 5.042955 1.300279 8.874971 23 C 9.193833 7.252279 7.176968 2.307883 7.766438 24 C 9.304452 7.564461 7.249338 1.377683 6.863678 25 C 10.632736 8.976960 8.576168 2.459519 5.388706 26 C 11.809123 10.034564 9.738487 3.740807 4.831560 27 C 13.044713 11.337145 10.974271 4.879435 3.508943 28 C 13.219844 11.685833 11.179299 5.072689 2.596043 29 C 12.190247 10.801960 10.192242 4.226142 3.509796 30 C 10.861612 9.427694 8.851501 2.840423 4.833351 31 C 14.582155 13.094844 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182813 33 H 2.152160 3.226364 2.129239 7.332000 14.510174 34 H 5.894993 4.214731 4.477260 4.116575 11.220703 35 H 7.441440 6.893997 6.567412 5.477792 10.938700 36 H 6.024827 4.877573 4.033137 2.565619 9.716585 37 H 10.052835 8.029279 8.069305 3.351046 7.730371 38 H 11.846877 9.943951 9.783197 4.094969 5.635285 39 H 13.955643 12.176031 11.877792 5.845013 3.487529 40 H 12.512567 11.281427 10.571940 4.860837 3.489038 41 H 10.084626 8.801809 8.125695 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125113 43 H 4.147166 2.791327 2.085828 5.110490 12.428371 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647906 4.124064 2.680293 1.557453 0.000000 16 C 5.049916 5.058958 3.892550 2.586948 1.483312 17 C 5.760113 5.748446 4.984271 3.820740 2.455871 18 C 6.313656 5.870170 5.296403 4.363824 2.818295 19 C 5.746449 4.919454 4.477553 3.860361 2.418093 20 C 4.810178 3.856830 3.151130 2.664017 1.473462 21 C 5.480400 4.792417 2.596563 1.471149 1.575847 22 C 6.615745 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801964 8.378537 6.031586 4.829488 4.729145 25 C 10.202451 9.648818 7.308522 6.184285 5.972967 26 C 11.285510 10.869168 8.485110 7.328250 7.194294 27 C 12.578949 12.061828 9.689610 8.579905 8.373458 28 C 12.890047 12.166690 9.868009 8.845866 8.517308 29 C 11.963998 11.098967 8.885346 7.934000 7.524290 30 C 10.598086 9.794286 7.557691 6.563157 6.189222 31 C 14.290103 13.506023 11.229965 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873780 4.066945 4.436009 34 H 5.147544 5.493078 4.171405 2.767515 2.225507 35 H 7.380587 6.918971 6.322497 5.350971 3.796150 36 H 5.950126 4.885927 2.759039 2.183466 2.210291 37 H 9.279432 9.328200 7.024294 5.724353 5.842018 38 H 11.210370 10.981394 8.581495 7.379700 7.365464 39 H 13.431309 13.001471 10.604259 9.474264 9.314097 40 H 12.396161 11.381500 9.273439 8.418415 7.926511 41 H 9.922811 8.983633 6.847471 5.938801 5.480179 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092062 4.135609 4.650918 4.581424 3.877634 23 C 4.717872 5.570409 6.309115 6.613153 6.136977 24 C 4.832083 5.572784 6.002650 6.183069 5.778276 25 C 6.092419 6.659704 6.901202 7.105744 6.848084 26 C 7.170083 7.726123 8.081696 8.394970 8.155443 27 C 8.378339 8.831570 9.054278 9.368278 9.219860 28 C 8.653522 9.007891 9.004708 9.229043 9.165631 29 C 7.795559 8.123135 7.972060 8.082828 8.033426 30 C 6.481384 6.907551 6.852164 6.937586 6.791333 31 C 10.020873 10.304053 10.217783 10.446451 10.450537 32 H 5.575791 6.209428 6.889936 6.476513 5.649842 33 H 5.543323 6.148779 6.025348 4.906029 3.891009 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370382 3.695234 2.727877 37 H 5.536807 6.331520 7.160070 7.571315 7.140293 38 H 7.223345 7.854050 8.393041 8.769633 8.466643 39 H 9.243768 9.698654 9.993592 10.365031 10.216814 40 H 8.290508 8.529861 8.197575 8.226345 8.252822 41 H 5.926676 6.327089 6.120565 6.070882 5.926302 42 H 4.311574 5.250156 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003435 6.454746 8.788990 8.599176 9.773287 34 H 2.963985 3.065763 4.268611 4.684814 6.032760 35 H 4.862154 5.264419 6.676020 6.282071 6.995310 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751550 4.143829 6.478745 6.199405 7.343642 43 H 3.082648 4.110009 6.087920 6.127012 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627513 12.754991 11.378657 33 H 11.051230 12.174176 12.159946 11.019241 9.770184 34 H 6.964203 8.243501 8.690982 7.976422 6.645855 35 H 8.124476 8.980919 8.850519 7.836038 6.842596 36 H 6.262163 7.326724 7.310500 6.225612 4.935247 37 H 2.912491 4.246260 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602014 9.716927 9.742164 8.658651 7.391393 43 H 8.490036 9.705115 9.958723 9.056277 7.743266 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088231 5.542231 6.116190 0.000000 35 H 9.977869 7.926797 7.016511 4.185971 0.000000 36 H 8.629797 6.874841 4.862094 3.974841 5.106799 37 H 6.624619 9.746137 9.766715 4.959506 7.468616 38 H 4.587105 11.773281 11.261076 6.856917 8.500011 39 H 2.673357 14.056237 13.152375 9.028184 9.903549 40 H 2.673816 13.231934 11.204438 8.591796 7.996031 41 H 4.601124 10.751187 8.889211 6.242735 6.149354 42 H 11.050381 5.193886 2.567922 4.796739 6.233325 43 H 11.319858 4.805309 3.522063 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611048 2.251682 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548771 6.332367 4.958548 4.300514 0.000000 41 H 4.133216 4.785242 4.295367 4.958039 2.483773 42 H 2.487941 7.486298 8.829338 10.683398 8.927336 43 H 3.234454 6.967946 8.516901 10.571805 9.498295 41 42 43 41 H 0.000000 42 H 6.577007 0.000000 43 H 7.120504 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489350936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000030 -0.000018 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1959 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000000208 -0.000000848 2 9 -0.000000307 0.000000628 0.000000392 3 9 -0.000000603 0.000001425 0.000000632 4 8 0.000000218 0.000000916 -0.000000846 5 1 0.000000081 0.000001300 -0.000000892 6 7 -0.000000427 0.000002754 -0.000000285 7 7 -0.000000088 0.000001967 -0.000000776 8 7 -0.000000349 0.000001961 -0.000000410 9 7 0.000000188 -0.000000642 -0.000000073 10 7 0.000000501 -0.000003652 0.000000901 11 6 -0.000000282 0.000002572 -0.000000657 12 6 -0.000000418 0.000002251 -0.000000247 13 6 -0.000000160 0.000001335 -0.000000397 14 6 -0.000000104 0.000000802 -0.000000328 15 6 -0.000000191 0.000000938 0.000000201 16 6 -0.000000178 0.000000743 0.000000089 17 6 -0.000000382 0.000000629 0.000000479 18 6 -0.000000568 0.000000752 0.000000970 19 6 -0.000000610 0.000000936 0.000000988 20 6 -0.000000526 0.000000951 0.000000659 21 6 -0.000000048 0.000000389 -0.000000163 22 6 0.000000146 -0.000000115 -0.000000198 23 6 0.000000507 -0.000000939 -0.000000712 24 6 0.000000329 -0.000001031 -0.000000216 25 6 0.000000337 -0.000001588 0.000000010 26 6 0.000000603 -0.000002077 -0.000000276 27 6 0.000000608 -0.000002638 0.000000009 28 6 0.000000426 -0.000002699 0.000000428 29 6 0.000000195 -0.000002138 0.000000649 30 6 0.000000127 -0.000001700 0.000000444 31 6 0.000000315 -0.000003120 0.000000805 32 1 -0.000000218 0.000002757 -0.000000909 33 1 -0.000000581 0.000002309 0.000000158 34 1 -0.000000021 0.000000610 -0.000000306 35 1 -0.000000666 0.000000448 0.000001282 36 1 -0.000000151 0.000000303 0.000000184 37 1 0.000000657 -0.000001190 -0.000000905 38 1 0.000000755 -0.000002037 -0.000000608 39 1 0.000000792 -0.000002953 -0.000000186 40 1 0.000000018 -0.000002228 0.000001096 41 1 -0.000000022 -0.000001308 0.000000654 42 1 -0.000000291 0.000001309 -0.000000049 43 1 0.000000053 0.000001278 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000059 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 79 DE= 9.09D-12 DEPred=-2.70D-11 R=-3.37D-01 Trust test=-3.37D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00222 0.00365 0.00873 0.01034 Eigenvalues --- 0.01265 0.01555 0.01633 0.01686 0.01818 Eigenvalues --- 0.01848 0.01878 0.01965 0.02054 0.02066 Eigenvalues --- 0.02114 0.02145 0.02153 0.02182 0.02198 Eigenvalues --- 0.02209 0.02257 0.02264 0.02330 0.02456 Eigenvalues --- 0.02496 0.02547 0.02584 0.02632 0.02987 Eigenvalues --- 0.03461 0.03581 0.04184 0.05265 0.05652 Eigenvalues --- 0.05972 0.06399 0.06645 0.07440 0.08015 Eigenvalues --- 0.08424 0.09155 0.10109 0.10296 0.12636 Eigenvalues --- 0.13654 0.15427 0.15684 0.15880 0.15975 Eigenvalues --- 0.15992 0.16003 0.16009 0.16018 0.16192 Eigenvalues --- 0.16771 0.16949 0.18113 0.20781 0.20961 Eigenvalues --- 0.21998 0.22534 0.22897 0.23009 0.23719 Eigenvalues --- 0.23928 0.24206 0.24537 0.24828 0.24981 Eigenvalues --- 0.25179 0.25741 0.26330 0.27244 0.28593 Eigenvalues --- 0.29735 0.30583 0.30957 0.31540 0.33117 Eigenvalues --- 0.33263 0.33519 0.34349 0.34832 0.35020 Eigenvalues --- 0.35104 0.35210 0.35328 0.35397 0.35432 Eigenvalues --- 0.35448 0.35519 0.35693 0.35763 0.36001 Eigenvalues --- 0.36132 0.36431 0.37744 0.40449 0.42284 Eigenvalues --- 0.42516 0.44115 0.45248 0.45812 0.46298 Eigenvalues --- 0.46532 0.47800 0.48699 0.49293 0.49675 Eigenvalues --- 0.50984 0.51482 0.51879 0.52475 0.53722 Eigenvalues --- 0.55200 0.56077 0.57097 0.58844 0.62454 Eigenvalues --- 0.65071 0.67276 1.29825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.79862653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55161920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 -0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 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D96 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12874 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.232499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606777 5.318295 7.278258 2 9 0 -1.117586 7.949386 3.829975 3 9 0 3.886701 9.618555 3.858100 4 8 0 3.104076 5.630774 4.900757 5 1 0 3.259479 5.388352 3.966183 6 7 0 5.281299 7.428683 0.957509 7 7 0 4.376832 6.028878 2.470989 8 7 0 4.959892 7.077838 3.090285 9 7 0 2.045509 7.545531 8.477217 10 7 0 -0.362016 9.394092 15.463744 11 6 0 4.592488 6.285990 1.193343 12 6 0 5.490448 7.901342 2.173750 13 6 0 4.932926 7.176714 4.541290 14 6 0 3.528673 6.933774 5.059555 15 6 0 2.414493 8.012842 4.918577 16 6 0 1.056026 7.523340 4.579211 17 6 0 0.112344 8.380450 4.146386 18 6 0 0.347014 9.811581 4.260656 19 6 0 1.636155 10.187602 4.203187 20 6 0 2.660902 9.352328 4.356306 21 6 0 3.059326 7.586277 6.291721 22 6 0 2.276039 6.926771 7.357075 23 6 0 0.975881 5.536133 8.857404 24 6 0 1.308859 6.770035 9.345527 25 6 0 0.949575 7.317672 10.667249 26 6 0 0.334676 6.521051 11.642197 27 6 0 -0.006333 7.050510 12.876508 28 6 0 0.270985 8.394672 13.152920 29 6 0 0.890026 9.199504 12.190642 30 6 0 1.225389 8.659677 10.957962 31 6 0 -0.079656 8.948453 14.433038 32 1 0 4.240182 5.626628 0.413504 33 1 0 6.002668 8.815437 2.436811 34 1 0 0.824392 6.471855 4.695368 35 1 0 -0.477009 10.448611 4.576512 36 1 0 3.686031 8.378497 6.689136 37 1 0 0.399250 4.753558 9.328231 38 1 0 0.126009 5.475421 11.443508 39 1 0 -0.481347 6.430848 13.628587 40 1 0 1.103060 10.239287 12.412092 41 1 0 1.704599 9.273163 10.204403 42 1 0 5.314106 8.155702 4.821102 43 1 0 5.575862 6.399892 4.964224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122055 0.000000 3 F 5.948762 5.275396 0.000000 4 O 2.827023 4.934062 4.195478 0.000000 5 H 3.702185 5.073081 4.277816 0.977930 0.000000 6 N 7.609712 7.033344 3.892797 4.849947 4.159667 7 N 5.593565 5.976941 3.879444 2.771672 1.973412 8 N 5.646105 6.184051 2.862957 2.969152 2.552052 9 N 2.567210 5.636056 5.387360 4.192603 5.145538 10 N 9.353633 11.747452 12.360945 11.736825 12.702563 11 C 6.846685 6.505664 4.324934 4.048407 3.204888 12 C 6.914552 6.812599 2.890996 4.276309 3.808564 13 C 4.691267 6.140985 2.742977 2.421537 2.515833 14 C 3.350537 4.912337 2.963060 1.379604 1.912134 15 C 3.671659 3.696575 2.422874 2.479938 2.917020 16 C 3.528513 2.338260 3.594808 2.807082 3.128767 17 C 4.628039 1.341141 3.982685 4.132827 4.346215 18 C 5.557207 2.407968 3.567729 5.048789 5.304161 19 C 5.759086 3.568191 2.346882 4.837984 5.071899 20 C 5.091405 4.064756 1.349692 3.787189 4.027853 21 C 2.868256 4.861958 3.276769 2.400161 3.206098 22 C 1.743938 5.000286 4.699229 2.898059 3.851238 23 C 1.714405 5.956629 7.080401 4.493687 5.400065 24 C 2.543601 6.140017 6.698596 4.927139 5.886536 25 C 3.989321 7.170811 7.764359 6.382784 7.345898 26 C 4.702002 8.073413 9.099647 7.342287 8.292085 27 C 6.078083 9.158745 10.152943 8.677724 9.634427 28 C 6.764620 9.436297 10.048132 9.152252 10.117568 29 C 6.301510 8.688731 8.864926 8.413101 9.369147 30 C 4.985029 7.536726 7.642648 7.028048 7.982736 31 C 8.198352 10.700485 11.314165 10.583361 11.548991 32 H 7.358990 6.765587 5.284475 4.628843 3.693248 33 H 7.415758 7.306776 2.672523 4.961345 4.648546 34 H 2.934987 2.589070 4.469952 2.438557 2.763212 35 H 6.161309 2.685848 4.499675 6.011727 6.319815 36 H 3.746358 5.606574 3.097221 3.329708 4.066619 37 H 2.445289 6.537960 8.108813 5.261950 6.110273 38 H 4.423423 8.101414 9.425857 7.190313 8.107811 39 H 6.776777 9.935972 11.167082 9.469445 10.413579 40 H 7.129246 9.155743 9.016914 9.036736 9.975725 41 H 4.920658 7.095805 6.719853 6.584390 7.511645 42 H 5.275678 6.510880 2.259380 3.356462 3.551141 43 H 4.719983 6.963455 3.799548 2.589459 2.717523 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187184 6.618917 6.142589 0.000000 10 N 15.688872 14.233518 13.667123 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422443 12 C 1.321511 2.198775 1.341523 7.192210 14.598068 13 C 3.609479 2.431648 1.454621 4.895377 12.339091 14 C 4.488141 2.870345 2.438682 3.775504 11.377073 15 C 4.924417 3.711816 3.270465 3.608108 10.991697 16 C 5.565843 4.207822 4.201850 4.021693 11.134793 17 C 6.147593 5.150020 5.129413 4.815632 11.372558 18 C 6.398136 5.809577 5.488330 5.079297 11.233264 19 C 5.606526 5.273216 4.685767 5.041373 11.463965 20 C 4.703053 4.188575 3.472963 4.541490 11.511515 21 C 5.780641 4.331201 3.757640 2.409538 9.954888 22 C 7.087873 5.393827 5.042954 1.300279 8.874971 23 C 9.193841 7.252279 7.176968 2.307883 7.766437 24 C 9.304458 7.564459 7.249334 1.377683 6.863678 25 C 10.632742 8.976957 8.576162 2.459519 5.388706 26 C 11.809125 10.034556 9.738472 3.740803 4.831560 27 C 13.044715 11.337137 10.974257 4.879433 3.508943 28 C 13.219849 11.685829 11.179290 5.072689 2.596043 29 C 12.190256 10.801959 10.192241 4.226144 3.509797 30 C 10.861622 9.427694 8.851502 2.840426 4.833352 31 C 14.582161 13.094839 12.552064 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182822 33 H 2.152160 3.226364 2.129239 7.332003 14.510170 34 H 5.895009 4.214726 4.477261 4.116586 11.220738 35 H 7.441455 6.893986 6.567410 5.477816 10.938787 36 H 6.024830 4.877569 4.033134 2.565614 9.716577 37 H 10.052845 8.029282 8.069307 3.351046 7.730368 38 H 11.846874 9.943938 9.783175 4.094963 5.635286 39 H 13.955643 12.176020 11.877773 5.845010 3.487529 40 H 12.512579 11.281429 10.571944 4.860841 3.489038 41 H 10.084639 8.801813 8.125704 2.466598 5.652096 42 H 3.931537 3.305282 2.069538 4.941984 12.125090 43 H 4.147161 2.791333 2.085828 5.110479 12.428337 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061886 3.621135 1.516425 0.000000 15 C 4.647908 4.124076 2.680291 1.557453 0.000000 16 C 5.049921 5.058974 3.892549 2.586948 1.483312 17 C 5.760115 5.748464 4.984270 3.820740 2.455872 18 C 6.313656 5.870187 5.296402 4.363825 2.818296 19 C 5.746446 4.919469 4.477551 3.860361 2.418093 20 C 4.810175 3.856843 3.151129 2.664018 1.473462 21 C 5.480400 4.792422 2.596561 1.471149 1.575846 22 C 6.615748 6.176493 3.879454 2.616818 2.673011 23 C 8.507641 8.405162 6.080999 4.784747 4.870118 24 C 8.801967 8.378540 6.031579 4.829487 4.729152 25 C 10.202454 9.648820 7.308510 6.184283 5.972978 26 C 11.285511 10.869161 8.485085 7.328242 7.194313 27 C 12.578950 12.061822 9.689585 8.579898 8.373478 28 C 12.890050 12.166690 9.867993 8.845864 8.517324 29 C 11.964003 11.098974 8.885342 7.934002 7.524300 30 C 10.598091 9.794294 7.557691 6.563160 6.189228 31 C 14.290107 13.506022 11.229947 10.244079 9.880340 32 H 1.080290 3.136232 4.463326 4.878592 5.415057 33 H 3.151654 1.080343 2.873777 4.066952 4.436025 34 H 5.147550 5.493092 4.171405 2.767514 2.225508 35 H 7.380586 6.918987 6.322496 5.350971 3.796151 36 H 5.950125 4.885930 2.759034 2.183465 2.210292 37 H 9.279440 9.328207 7.024294 5.724354 5.842019 38 H 11.210368 10.981380 8.581460 7.379687 7.365486 39 H 13.431309 13.001460 10.604227 9.474255 9.314122 40 H 12.396168 11.381511 9.273443 8.418421 7.926517 41 H 9.922818 8.983648 6.847484 5.938809 5.480175 42 H 4.144537 2.665384 1.087203 2.176635 2.904766 43 H 3.898659 3.169920 1.093477 2.117806 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626884 2.650191 22 C 3.092063 4.135611 4.650922 4.581428 3.877636 23 C 4.717875 5.570415 6.309122 6.613158 6.136980 24 C 4.832097 5.572804 6.002671 6.183086 5.778286 25 C 6.092441 6.659737 6.901239 7.105771 6.848100 26 C 7.170125 7.726187 8.081763 8.395017 8.155469 27 C 8.378384 8.831639 9.054351 9.368330 9.219889 28 C 8.653554 9.007942 9.004764 9.229085 9.165655 29 C 7.795573 8.123157 7.972088 8.082851 8.033441 30 C 6.481390 6.907562 6.852178 6.937599 6.791343 31 C 10.020910 10.304111 10.217847 10.446499 10.450565 32 H 5.575794 6.209428 6.889932 6.476507 5.649836 33 H 5.543344 6.148803 6.025374 4.906053 3.891030 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385980 4.370387 3.695240 2.727881 37 H 5.536808 6.331523 7.160073 7.571318 7.140294 38 H 7.223398 7.854131 8.393122 8.769689 8.466672 39 H 9.243823 9.698740 9.993682 10.365095 10.216848 40 H 8.290513 8.529870 8.197588 8.226359 8.252833 41 H 5.926661 6.327067 6.120544 6.070871 5.926300 42 H 4.311570 5.250151 5.265742 4.247089 2.947447 43 H 4.673252 5.868688 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098034 4.721840 3.022628 2.507133 1.401153 27 C 7.283181 5.974000 4.405823 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518127 4.953598 3.764627 2.421892 30 C 5.127312 4.131976 3.772417 2.485490 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307779 7.332216 9.053358 9.470009 10.900780 33 H 5.003442 6.454752 8.788995 8.599178 9.773288 34 H 2.963985 3.065764 4.268614 4.684826 6.032780 35 H 4.862156 5.264424 6.676029 6.282097 6.995355 36 H 1.085500 2.131133 4.486126 3.910819 4.943574 37 H 4.931602 3.482908 1.080095 2.212209 2.944573 38 H 6.292930 4.840246 2.722849 2.734353 2.162112 39 H 8.228061 6.868842 5.068355 4.654513 3.406394 40 H 6.951574 6.156447 5.896748 4.634855 3.406445 41 H 4.471013 3.733548 4.038667 2.675804 2.146679 42 H 2.751544 4.143824 6.478739 6.199395 7.343627 43 H 3.082647 4.110008 6.087919 6.127001 7.400631 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438168 2.455942 3.723262 32 H 11.922101 13.243367 13.627520 12.754997 11.378663 33 H 11.051220 12.174167 12.159943 11.019248 9.770194 34 H 6.964242 8.243542 8.691010 7.976434 6.645860 35 H 8.124559 8.981011 8.850589 7.836072 6.842613 36 H 6.262148 7.326710 7.310492 6.225613 4.935251 37 H 2.912496 4.246263 5.282272 5.310432 4.312342 38 H 1.084601 2.133520 3.386020 3.874368 3.403509 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394223 2.148045 1.083448 42 H 8.601984 9.716896 9.742143 8.658644 7.391390 43 H 8.489996 9.705073 9.958695 9.056269 7.743265 31 32 33 34 35 31 C 0.000000 32 H 15.041371 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088263 5.542236 6.116208 0.000000 35 H 9.977949 7.926793 7.016537 4.185971 0.000000 36 H 8.629789 6.874840 4.862098 3.974842 5.106804 37 H 6.624617 9.746146 9.766721 4.959507 7.468620 38 H 4.587106 11.773286 11.261058 6.856969 8.500111 39 H 2.673356 14.056245 13.152360 9.028236 9.903661 40 H 2.673816 13.231941 11.204451 8.591800 7.996045 41 H 4.601125 10.751191 8.889229 6.242720 6.149329 42 H 11.050359 5.193886 2.567920 4.796736 6.233319 43 H 11.319827 4.805312 3.522050 4.759614 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611025 2.251698 0.000000 39 H 8.325644 4.699129 2.460953 0.000000 40 H 6.548778 6.332359 4.958549 4.300514 0.000000 41 H 4.133232 4.785232 4.295366 4.958039 2.483774 42 H 2.487934 7.486294 8.829298 10.683360 8.927337 43 H 3.234449 6.967947 8.516846 10.571751 9.498297 41 42 43 41 H 0.000000 42 H 6.577020 0.000000 43 H 7.120523 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267948 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5480683521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000068 0.000042 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1763 1279. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3121 511. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000000164 -0.000000787 2 9 -0.000000334 0.000000627 0.000000433 3 9 -0.000000531 0.000001379 0.000000651 4 8 -0.000000171 0.000000903 -0.000000568 5 1 0.000000276 0.000001239 -0.000001010 6 7 -0.000000587 0.000002690 -0.000000380 7 7 -0.000000284 0.000002082 -0.000000528 8 7 0.000000040 0.000001597 -0.000000567 9 7 0.000000205 -0.000000548 0.000000142 10 7 0.000000340 -0.000003579 0.000000891 11 6 0.000000035 0.000002724 -0.000000841 12 6 -0.000000661 0.000002493 -0.000000189 13 6 -0.000000099 0.000001322 -0.000000397 14 6 0.000000174 0.000001055 -0.000000430 15 6 -0.000000465 0.000000741 0.000000085 16 6 -0.000000025 0.000000532 0.000000060 17 6 -0.000000351 0.000001095 0.000000404 18 6 -0.000000783 0.000000525 0.000000994 19 6 -0.000000631 0.000000771 0.000001116 20 6 -0.000000441 0.000001190 0.000000552 21 6 -0.000000219 0.000000330 0.000000070 22 6 0.000000187 -0.000000221 -0.000000408 23 6 0.000000333 -0.000001013 -0.000000469 24 6 0.000000389 -0.000001087 -0.000000351 25 6 0.000000385 -0.000001679 -0.000000026 26 6 0.000000473 -0.000002133 -0.000000039 27 6 0.000000590 -0.000002794 -0.000000171 28 6 0.000000366 -0.000002519 0.000000571 29 6 0.000000230 -0.000002231 0.000000652 30 6 0.000000250 -0.000001423 0.000000553 31 6 0.000000569 -0.000003270 0.000000545 32 1 -0.000000256 0.000002811 -0.000000870 33 1 -0.000000556 0.000002212 0.000000047 34 1 -0.000000008 0.000000634 -0.000000292 35 1 -0.000000614 0.000000476 0.000001296 36 1 -0.000000190 0.000000340 0.000000086 37 1 0.000000657 -0.000001191 -0.000000978 38 1 0.000000676 -0.000001996 -0.000000637 39 1 0.000000718 -0.000002960 -0.000000235 40 1 0.000000052 -0.000002206 0.000001064 41 1 -0.000000012 -0.000001321 0.000000743 42 1 -0.000000147 0.000001238 -0.000000079 43 1 -0.000000141 0.000001329 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000073 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 80 DE= -1.32D-11 DEPred=-3.23D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00239 0.00323 0.00933 0.01047 Eigenvalues --- 0.01289 0.01570 0.01635 0.01701 0.01818 Eigenvalues --- 0.01863 0.01887 0.01965 0.02047 0.02070 Eigenvalues --- 0.02113 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02209 0.02259 0.02266 0.02336 0.02458 Eigenvalues --- 0.02495 0.02544 0.02585 0.02632 0.03011 Eigenvalues --- 0.03345 0.03552 0.04188 0.05252 0.05654 Eigenvalues --- 0.05976 0.06410 0.06662 0.07442 0.08084 Eigenvalues --- 0.08413 0.09156 0.10139 0.10478 0.12683 Eigenvalues --- 0.13616 0.15416 0.15741 0.15875 0.15979 Eigenvalues --- 0.15999 0.16004 0.16013 0.16019 0.16192 Eigenvalues --- 0.16743 0.16959 0.18144 0.20783 0.20945 Eigenvalues --- 0.21993 0.22595 0.22903 0.23016 0.23725 Eigenvalues --- 0.23914 0.24253 0.24561 0.24850 0.24981 Eigenvalues --- 0.25168 0.25815 0.26353 0.27327 0.28600 Eigenvalues --- 0.29421 0.30414 0.31015 0.31506 0.32856 Eigenvalues --- 0.33187 0.33453 0.34355 0.34832 0.35019 Eigenvalues --- 0.35089 0.35211 0.35325 0.35396 0.35431 Eigenvalues --- 0.35447 0.35521 0.35631 0.35734 0.35963 Eigenvalues --- 0.36107 0.36405 0.37748 0.40533 0.42230 Eigenvalues --- 0.42517 0.43933 0.45336 0.45825 0.46426 Eigenvalues --- 0.46572 0.47791 0.48921 0.49484 0.49515 Eigenvalues --- 0.50909 0.51628 0.51863 0.52488 0.53762 Eigenvalues --- 0.55068 0.56119 0.57038 0.58787 0.62693 Eigenvalues --- 0.65126 0.67013 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.45270545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60110 0.39890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74883 R13 2.45717 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0.00000 0.00000 0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.886764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606795 5.318290 7.278264 2 9 0 -1.117585 7.949379 3.829981 3 9 0 3.886700 9.618559 3.858108 4 8 0 3.104082 5.630775 4.900759 5 1 0 3.259491 5.388349 3.966187 6 7 0 5.281274 7.428691 0.957502 7 7 0 4.376840 6.028872 2.470990 8 7 0 4.959891 7.077840 3.090280 9 7 0 2.045517 7.545529 8.477219 10 7 0 -0.362037 9.394099 15.463735 11 6 0 4.592482 6.285987 1.193342 12 6 0 5.490425 7.901352 2.173741 13 6 0 4.932929 7.176716 4.541286 14 6 0 3.528677 6.933776 5.059555 15 6 0 2.414495 8.012842 4.918581 16 6 0 1.056029 7.523337 4.579216 17 6 0 0.112345 8.380446 4.146391 18 6 0 0.347012 9.811577 4.260659 19 6 0 1.636152 10.187601 4.203191 20 6 0 2.660901 9.352329 4.356310 21 6 0 3.059332 7.586277 6.291723 22 6 0 2.276050 6.926769 7.357078 23 6 0 0.975897 5.536128 8.857409 24 6 0 1.308869 6.770032 9.345530 25 6 0 0.949580 7.317671 10.667250 26 6 0 0.334652 6.521058 11.642187 27 6 0 -0.006362 7.050518 12.876495 28 6 0 0.270978 8.394674 13.152916 29 6 0 0.890048 9.199498 12.190649 30 6 0 1.225415 8.659670 10.957972 31 6 0 -0.079669 8.948458 14.433031 32 1 0 4.240179 5.626620 0.413506 33 1 0 6.002635 8.815455 2.436798 34 1 0 0.824397 6.471852 4.695374 35 1 0 -0.477012 10.448605 4.576515 36 1 0 3.686036 8.378499 6.689136 37 1 0 0.399270 4.753550 9.328237 38 1 0 0.125965 5.475434 11.443491 39 1 0 -0.481398 6.430863 13.628566 40 1 0 1.103098 10.239277 12.412105 41 1 0 1.704646 9.273150 10.204421 42 1 0 5.314111 8.155704 4.821097 43 1 0 5.575866 6.399894 4.964218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948760 5.275398 0.000000 4 O 2.827020 4.934061 4.195478 0.000000 5 H 3.702184 5.073088 4.277820 0.977930 0.000000 6 N 7.609705 7.033323 3.892797 4.849943 4.159661 7 N 5.593565 5.976948 3.879457 2.771674 1.973411 8 N 5.646103 6.184048 2.862962 2.969151 2.552048 9 N 2.567210 5.636056 5.387355 4.192602 5.145539 10 N 9.353633 11.747438 12.360935 11.736824 12.702563 11 C 6.846681 6.505659 4.324944 4.048405 3.204885 12 C 6.914546 6.812579 2.890990 4.276305 3.808558 13 C 4.691265 6.140984 2.742977 2.421537 2.515828 14 C 3.350537 4.912337 2.963059 1.379605 1.912135 15 C 3.671661 3.696575 2.422874 2.479938 2.917025 16 C 3.528518 2.338260 3.594809 2.807081 3.128774 17 C 4.628046 1.341141 3.982686 4.132826 4.346222 18 C 5.557213 2.407968 3.567729 5.048788 5.304167 19 C 5.759091 3.568192 2.346882 4.837983 5.071905 20 C 5.091407 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861959 3.276765 2.400160 3.206098 22 C 1.743937 5.000290 4.699226 2.898058 3.851238 23 C 1.714405 5.956633 7.080398 4.493685 5.400064 24 C 2.543601 6.140018 6.698591 4.927138 5.886536 25 C 3.989321 7.170807 7.764353 6.382783 7.345898 26 C 4.702002 8.073392 9.099640 7.342288 8.292086 27 C 6.078083 9.158722 10.152935 8.677724 9.634428 28 C 6.764620 9.436287 10.048124 9.152251 10.117569 29 C 6.301510 8.688738 8.864919 8.413099 9.369146 30 C 4.985030 7.536738 7.642642 7.028045 7.982735 31 C 8.198352 10.700472 11.314156 10.583360 11.548991 32 H 7.358986 6.765585 5.284487 4.628842 3.693246 33 H 7.415751 7.306749 2.672504 4.961341 4.648540 34 H 2.934991 2.589070 4.469953 2.438556 2.763219 35 H 6.161318 2.685848 4.499675 6.011727 6.319822 36 H 3.746358 5.606575 3.097214 3.329707 4.066619 37 H 2.445289 6.537966 8.108810 5.261948 6.110272 38 H 4.423423 8.101380 9.425850 7.190316 8.107814 39 H 6.776777 9.935939 11.167074 9.469447 10.413581 40 H 7.129246 9.155759 9.016907 9.036733 9.975724 41 H 4.920659 7.095833 6.719848 6.584386 7.511643 42 H 5.275678 6.510882 2.259379 3.356463 3.551138 43 H 4.719979 6.963453 3.799548 2.589457 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618921 6.142591 0.000000 10 N 15.688868 14.233522 13.667127 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192207 14.598066 13 C 3.609480 2.431648 1.454621 4.895380 12.339098 14 C 4.488137 2.870349 2.438682 3.775504 11.377073 15 C 4.924409 3.711825 3.270467 3.608106 10.991691 16 C 5.565830 4.207830 4.201849 4.021692 11.134784 17 C 6.147575 5.150028 5.129411 4.815633 11.372546 18 C 6.398119 5.809586 5.488329 5.079298 11.233252 19 C 5.606513 5.273227 4.685768 5.041373 11.463955 20 C 4.703045 4.188586 3.472965 4.541488 11.511506 21 C 5.780637 4.331205 3.757641 2.409539 9.954888 22 C 7.087868 5.393830 5.042954 1.300279 8.874971 23 C 9.193835 7.252280 7.176967 2.307884 7.766437 24 C 9.304453 7.564461 7.249335 1.377683 6.863678 25 C 10.632737 8.976960 8.576164 2.459519 5.388706 26 C 11.809122 10.034560 9.738478 3.740805 4.831560 27 C 13.044712 11.337142 10.974262 4.879434 3.508943 28 C 13.219845 11.685832 11.179293 5.072689 2.596043 29 C 12.190251 10.801962 10.192241 4.226143 3.509797 30 C 10.861616 9.427696 8.851501 2.840425 4.833351 31 C 14.582157 13.094843 12.552067 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182820 33 H 2.152160 3.226364 2.129239 7.331997 14.510168 34 H 5.894996 4.214733 4.477260 4.116584 11.220728 35 H 7.441438 6.893995 6.567410 5.477819 10.938773 36 H 6.024827 4.877573 4.033136 2.565615 9.716580 37 H 10.052838 8.029281 8.069306 3.351046 7.730369 38 H 11.846872 9.943944 9.783183 4.094966 5.635285 39 H 13.955641 12.176025 11.877781 5.845011 3.487529 40 H 12.512573 11.281431 10.571942 4.860839 3.489038 41 H 10.084632 8.801814 8.125700 2.466595 5.652096 42 H 3.931538 3.305283 2.069538 4.941988 12.125099 43 H 4.147165 2.791327 2.085828 5.110481 12.428347 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647910 4.124066 2.680293 1.557453 0.000000 16 C 5.049919 5.058960 3.892549 2.586948 1.483312 17 C 5.760112 5.748445 4.984270 3.820740 2.455872 18 C 6.313654 5.870169 5.296402 4.363825 2.818296 19 C 5.746448 4.919453 4.477552 3.860361 2.418093 20 C 4.810180 3.856831 3.151130 2.664018 1.473462 21 C 5.480401 4.792417 2.596562 1.471149 1.575846 22 C 6.615747 6.176488 3.879454 2.616818 2.673012 23 C 8.507638 8.405157 6.080999 4.784747 4.870118 24 C 8.801965 8.378536 6.031581 4.829487 4.729150 25 C 10.202453 9.648816 7.308514 6.184283 5.972975 26 C 11.285510 10.869162 8.485095 7.328245 7.194306 27 C 12.578949 12.061822 9.689595 8.579900 8.373471 28 C 12.890050 12.166687 9.867998 8.845865 8.517320 29 C 11.964002 11.098969 8.885342 7.934001 7.524299 30 C 10.598090 9.794288 7.557690 6.563159 6.189228 31 C 14.290106 13.506020 11.229953 10.244080 9.880334 32 H 1.080290 3.136232 4.463325 4.878593 5.415060 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147548 5.493080 4.171405 2.767514 2.225507 35 H 7.380584 6.918969 6.322497 5.350972 3.796151 36 H 5.950126 4.885927 2.759037 2.183465 2.210291 37 H 9.279435 9.328201 7.024294 5.724353 5.842019 38 H 11.210367 10.981383 8.581474 7.379692 7.365478 39 H 13.431309 13.001463 10.604240 9.474258 9.314113 40 H 12.396167 11.381504 9.273439 8.418418 7.926518 41 H 9.922817 8.983639 6.847477 5.938805 5.480180 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898657 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626885 2.650190 22 C 3.092065 4.135615 4.650926 4.581430 3.877636 23 C 4.717877 5.570418 6.309126 6.613160 6.136980 24 C 4.832096 5.572805 6.002672 6.183085 5.778284 25 C 6.092437 6.659734 6.901236 7.105768 6.848096 26 C 7.170112 7.726170 8.081746 8.395005 8.155460 27 C 8.378370 8.831621 9.054334 9.368317 9.219880 28 C 8.653547 9.007934 9.004756 9.229078 9.165648 29 C 7.795575 8.123162 7.972094 8.082853 8.033439 30 C 6.481395 6.907571 6.852189 6.937604 6.791343 31 C 10.020901 10.304100 10.217837 10.446490 10.450557 32 H 5.575795 6.209428 6.889934 6.476512 5.649844 33 H 5.543323 6.148777 6.025346 4.906027 3.891009 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370388 3.695239 2.727878 37 H 5.536810 6.331527 7.160078 7.571320 7.140294 38 H 7.223379 7.854104 8.393097 8.769671 8.466661 39 H 9.243805 9.698714 9.993657 10.365076 10.216836 40 H 8.290519 8.529882 8.197602 8.226366 8.252834 41 H 5.926676 6.327091 6.120571 6.070888 5.926305 42 H 4.311572 5.250153 5.265745 4.247092 2.947450 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307780 7.332216 9.053354 9.470007 10.900778 33 H 5.003435 6.454745 8.788989 8.599173 9.773284 34 H 2.963985 3.065765 4.268614 4.684824 6.032775 35 H 4.862159 5.264429 6.676034 6.282100 6.995353 36 H 1.085500 2.131133 4.486127 3.910821 4.943576 37 H 4.931602 3.482908 1.080095 2.212209 2.944574 38 H 6.292934 4.840249 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068353 4.654513 3.406394 40 H 6.951571 6.156446 5.896750 4.634855 3.406445 41 H 4.471009 3.733547 4.038670 2.675805 2.146679 42 H 2.751548 4.143826 6.478742 6.199399 7.343633 43 H 3.082648 4.110008 6.087918 6.127003 7.400636 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922099 13.243365 13.627518 12.754997 11.378663 33 H 11.051221 12.174167 12.159940 11.019241 9.770185 34 H 6.964228 8.243528 8.691003 7.976435 6.645863 35 H 8.124540 8.980990 8.850581 7.836081 6.842627 36 H 6.262154 7.326715 7.310495 6.225612 4.935248 37 H 2.912494 4.246262 5.282273 5.310435 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601997 9.716909 9.742151 8.658646 7.391390 43 H 8.490010 9.705087 9.958703 9.056268 7.743262 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450715 4.167569 0.000000 34 H 10.088254 5.542236 6.116191 0.000000 35 H 9.977938 7.926795 7.016509 4.185971 0.000000 36 H 8.629792 6.874841 4.862092 3.974841 5.106807 37 H 6.624618 9.746141 9.766715 4.959508 7.468627 38 H 4.587105 11.773283 11.261062 6.856948 8.500081 39 H 2.673357 14.056241 13.152363 9.028216 9.903631 40 H 2.673816 13.231941 11.204441 8.591804 7.996065 41 H 4.601125 10.751192 8.889217 6.242732 6.149363 42 H 11.050367 5.193886 2.567921 4.796738 6.233324 43 H 11.319836 4.805309 3.522062 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611035 2.251690 0.000000 39 H 8.325652 4.699126 2.460953 0.000000 40 H 6.548774 6.332363 4.958549 4.300514 0.000000 41 H 4.133224 4.785237 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829315 10.683376 8.927335 43 H 3.234452 6.967945 8.516867 10.571771 9.498292 41 42 43 41 H 0.000000 42 H 6.577013 0.000000 43 H 7.120511 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267951 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5482229643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000025 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2462 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3335 3255. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000000194 -0.000000822 2 9 -0.000000404 0.000000619 0.000000400 3 9 -0.000000579 0.000001429 0.000000604 4 8 0.000000107 0.000000888 -0.000000792 5 1 0.000000121 0.000001291 -0.000000905 6 7 -0.000000437 0.000002687 -0.000000182 7 7 -0.000000377 0.000001972 -0.000000752 8 7 -0.000000082 0.000001932 -0.000000463 9 7 0.000000160 -0.000000617 0.000000061 10 7 0.000000409 -0.000003591 0.000000956 11 6 -0.000000150 0.000002619 -0.000000807 12 6 -0.000000462 0.000002369 -0.000000308 13 6 -0.000000159 0.000001335 -0.000000291 14 6 -0.000000067 0.000000978 -0.000000374 15 6 -0.000000363 0.000000745 0.000000058 16 6 -0.000000109 0.000000655 0.000000086 17 6 -0.000000247 0.000000682 0.000000503 18 6 -0.000000642 0.000000721 0.000000975 19 6 -0.000000575 0.000000929 0.000001034 20 6 -0.000000509 0.000001025 0.000000639 21 6 -0.000000081 0.000000364 -0.000000003 22 6 0.000000163 -0.000000197 -0.000000345 23 6 0.000000453 -0.000000910 -0.000000629 24 6 0.000000347 -0.000001035 -0.000000218 25 6 0.000000376 -0.000001614 -0.000000028 26 6 0.000000582 -0.000002078 -0.000000200 27 6 0.000000639 -0.000002489 0.000000025 28 6 0.000000356 -0.000002587 0.000000584 29 6 0.000000103 -0.000002262 0.000000792 30 6 0.000000147 -0.000001627 0.000000505 31 6 0.000000522 -0.000003326 0.000000383 32 1 -0.000000246 0.000002792 -0.000000879 33 1 -0.000000573 0.000002217 0.000000122 34 1 0.000000003 0.000000681 -0.000000320 35 1 -0.000000671 0.000000479 0.000001314 36 1 -0.000000158 0.000000333 0.000000143 37 1 0.000000644 -0.000001202 -0.000000927 38 1 0.000000746 -0.000002054 -0.000000619 39 1 0.000000794 -0.000002966 -0.000000228 40 1 0.000000010 -0.000002243 0.000001048 41 1 -0.000000029 -0.000001300 0.000000665 42 1 -0.000000229 0.000001283 -0.000000067 43 1 0.000000013 0.000001269 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003591 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000061 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 81 DE= 1.05D-11 DEPred=-1.89D-11 R=-5.54D-01 Trust test=-5.54D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00185 0.00211 0.00399 0.00919 0.01014 Eigenvalues --- 0.01276 0.01571 0.01626 0.01700 0.01819 Eigenvalues --- 0.01864 0.01891 0.01967 0.02050 0.02070 Eigenvalues --- 0.02115 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02209 0.02256 0.02264 0.02321 0.02453 Eigenvalues --- 0.02500 0.02548 0.02586 0.02636 0.02994 Eigenvalues --- 0.03442 0.03604 0.04249 0.05285 0.05650 Eigenvalues --- 0.05973 0.06363 0.06569 0.07378 0.08123 Eigenvalues --- 0.08409 0.09148 0.09964 0.10504 0.12567 Eigenvalues --- 0.13535 0.15262 0.15720 0.15874 0.15983 Eigenvalues --- 0.15991 0.16003 0.16009 0.16019 0.16179 Eigenvalues --- 0.16736 0.16884 0.18069 0.20790 0.20999 Eigenvalues --- 0.21999 0.22556 0.22902 0.23030 0.23715 Eigenvalues --- 0.23930 0.24244 0.24575 0.24863 0.24985 Eigenvalues --- 0.25188 0.25751 0.26276 0.27362 0.28517 Eigenvalues --- 0.29650 0.30500 0.30897 0.31523 0.33156 Eigenvalues --- 0.33298 0.33819 0.34322 0.34821 0.35020 Eigenvalues --- 0.35103 0.35197 0.35322 0.35396 0.35428 Eigenvalues --- 0.35446 0.35525 0.35709 0.35760 0.36040 Eigenvalues --- 0.36121 0.36385 0.37889 0.40461 0.42368 Eigenvalues --- 0.42518 0.44219 0.45215 0.45811 0.46361 Eigenvalues --- 0.46526 0.47792 0.48845 0.49093 0.49783 Eigenvalues --- 0.50903 0.51449 0.51879 0.52484 0.53690 Eigenvalues --- 0.55030 0.56055 0.56959 0.58807 0.62708 Eigenvalues --- 0.65094 0.67284 1.29878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.62087213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84686467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 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R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.343628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606817 5.318276 7.278273 2 9 0 -1.117585 7.949404 3.830026 3 9 0 3.886710 9.618544 3.858094 4 8 0 3.104077 5.630766 4.900753 5 1 0 3.259456 5.388355 3.966171 6 7 0 5.281295 7.428689 0.957496 7 7 0 4.376779 6.028905 2.470966 8 7 0 4.959884 7.077836 3.090270 9 7 0 2.045524 7.545523 8.477218 10 7 0 -0.362082 9.394116 15.463710 11 6 0 4.592440 6.286021 1.193322 12 6 0 5.490467 7.901328 2.173741 13 6 0 4.932932 7.176699 4.541277 14 6 0 3.528681 6.933763 5.059552 15 6 0 2.414507 8.012838 4.918589 16 6 0 1.056034 7.523344 4.579235 17 6 0 0.112350 8.380460 4.146424 18 6 0 0.347030 9.811590 4.260697 19 6 0 1.636172 10.187602 4.203214 20 6 0 2.660917 9.352324 4.356317 21 6 0 3.059348 7.586264 6.291725 22 6 0 2.276064 6.926758 7.357081 23 6 0 0.975915 5.536117 8.857416 24 6 0 1.308878 6.770026 9.345531 25 6 0 0.949580 7.317670 10.667247 26 6 0 0.334698 6.521044 11.642202 27 6 0 -0.006328 7.050510 12.876506 28 6 0 0.270956 8.394683 13.152901 29 6 0 0.889981 9.199519 12.190616 30 6 0 1.225361 8.659685 10.957945 31 6 0 -0.079705 8.948472 14.433011 32 1 0 4.240103 5.626680 0.413478 33 1 0 6.002725 8.815400 2.436808 34 1 0 0.824395 6.471860 4.695392 35 1 0 -0.476986 10.448623 4.576567 36 1 0 3.686061 8.378479 6.689139 37 1 0 0.399288 4.753540 9.328247 38 1 0 0.126059 5.475407 11.443526 39 1 0 -0.481328 6.430846 13.628591 40 1 0 1.102987 10.239310 12.412053 41 1 0 1.704558 9.273174 10.204379 42 1 0 5.314120 8.155682 4.821093 43 1 0 5.575866 6.399869 4.964199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948768 5.275395 0.000000 4 O 2.827020 4.934063 4.195477 0.000000 5 H 3.702181 5.073066 4.277806 0.977930 0.000000 6 N 7.609721 7.033366 3.892788 4.849956 4.159678 7 N 5.593557 5.976906 3.879407 2.771669 1.973411 8 N 5.646103 6.184052 2.862945 2.969155 2.552059 9 N 2.567210 5.636025 5.387364 4.192605 5.145537 10 N 9.353631 11.747365 12.360943 11.736828 12.702561 11 C 6.846686 6.505646 4.324902 4.048410 3.204894 12 C 6.914560 6.812632 2.891006 4.276319 3.808576 13 C 4.691260 6.140986 2.742978 2.421537 2.515838 14 C 3.350535 4.912337 2.963062 1.379605 1.912132 15 C 3.671667 3.696576 2.422875 2.479938 2.917010 16 C 3.528526 2.338260 3.594807 2.807082 3.128753 17 C 4.628054 1.341141 3.982685 4.132827 4.346200 18 C 5.557221 2.407969 3.567729 5.048789 5.304147 19 C 5.759096 3.568190 2.346882 4.837981 5.071884 20 C 5.091414 4.064757 1.349692 3.787189 4.027842 21 C 2.868256 4.861955 3.276774 2.400162 3.206095 22 C 1.743938 5.000278 4.699234 2.898060 3.851235 23 C 1.714405 5.956622 7.080407 4.493686 5.400062 24 C 2.543601 6.139988 6.698600 4.927140 5.886534 25 C 3.989321 7.170764 7.764361 6.382786 7.345896 26 C 4.702002 8.073379 9.099650 7.342289 8.292083 27 C 6.078082 9.158696 10.152945 8.677726 9.634426 28 C 6.764619 9.436224 10.048132 9.152255 10.117566 29 C 6.301509 8.688647 8.864924 8.413105 9.369145 30 C 4.985029 7.536652 7.642648 7.028051 7.982734 31 C 8.198351 10.700403 11.314163 10.583364 11.548989 32 H 7.358989 6.765550 5.284434 4.628845 3.693250 33 H 7.415772 7.306834 2.672567 4.961358 4.648560 34 H 2.934998 2.589070 4.469951 2.438557 2.763199 35 H 6.161324 2.685849 4.499675 6.011726 6.319801 36 H 3.746355 5.606572 3.097231 3.329708 4.066618 37 H 2.445290 6.537957 8.108819 5.261949 6.110270 38 H 4.423423 8.101401 9.425861 7.190314 8.107811 39 H 6.776777 9.935931 11.167085 9.469447 10.413578 40 H 7.129244 9.155644 9.016910 9.036741 9.975723 41 H 4.920657 7.095720 6.719851 6.584394 7.511642 42 H 5.275671 6.510883 2.259387 3.356462 3.551145 43 H 4.719972 6.963454 3.799550 2.589457 2.717531 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187190 6.618908 6.142592 0.000000 10 N 15.688876 14.233511 13.667132 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422435 12 C 1.321511 2.198775 1.341523 7.192222 14.598083 13 C 3.609479 2.431650 1.454621 4.895384 12.339111 14 C 4.488148 2.870334 2.438683 3.775506 11.377076 15 C 4.924425 3.711787 3.270462 3.608098 10.991676 16 C 5.565859 4.207790 4.201850 4.021673 11.134749 17 C 6.147611 5.149983 5.129412 4.815605 11.372490 18 C 6.398150 5.809537 5.488327 5.079271 11.233193 19 C 5.606532 5.273175 4.685760 5.041355 11.463918 20 C 4.703056 4.188537 3.472955 4.541483 11.511492 21 C 5.780647 4.331188 3.757639 2.409539 9.954889 22 C 7.087879 5.393817 5.042955 1.300279 8.874970 23 C 9.193849 7.252272 7.176969 2.307884 7.766435 24 C 9.304465 7.564451 7.249337 1.377683 6.863677 25 C 10.632748 8.976949 8.576167 2.459519 5.388706 26 C 11.809131 10.034550 9.738476 3.740803 4.831559 27 C 13.044721 11.337132 10.974262 4.879433 3.508942 28 C 13.219854 11.685822 11.179297 5.072690 2.596043 29 C 12.190261 10.801951 10.192250 4.226145 3.509797 30 C 10.861626 9.427685 8.851509 2.840428 4.833351 31 C 14.582165 13.094832 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574499 16.182804 33 H 2.152160 3.226363 2.129239 7.332024 14.510198 34 H 5.895027 4.214702 4.477264 4.116566 11.220694 35 H 7.441470 6.893946 6.567407 5.477784 10.938695 36 H 6.024832 4.877558 4.033133 2.565619 9.716587 37 H 10.052854 8.029276 8.069308 3.351046 7.730365 38 H 11.846881 9.943934 9.783176 4.094962 5.635285 39 H 13.955650 12.176016 11.877778 5.845009 3.487528 40 H 12.512582 11.281420 10.571954 4.860843 3.489038 41 H 10.084642 8.801802 8.125713 2.466601 5.652096 42 H 3.931536 3.305281 2.069538 4.941990 12.125110 43 H 4.147157 2.791349 2.085829 5.110493 12.428374 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481098 2.537944 0.000000 14 C 4.061883 3.621145 1.516426 0.000000 15 C 4.647893 4.124095 2.680290 1.557452 0.000000 16 C 5.049905 5.058999 3.892550 2.586947 1.483312 17 C 5.760094 5.748494 4.984271 3.820740 2.455873 18 C 6.313630 5.870216 5.296402 4.363824 2.818296 19 C 5.746416 4.919492 4.477550 3.860359 2.418091 20 C 4.810149 3.856861 3.151127 2.664018 1.473462 21 C 5.480394 4.792432 2.596561 1.471149 1.575845 22 C 6.615744 6.176503 3.879455 2.616818 2.673009 23 C 8.507640 8.405172 6.080999 4.784746 4.870118 24 C 8.801963 8.378551 6.031584 4.829488 4.729145 25 C 10.202449 9.648832 7.308520 6.184285 5.972967 26 C 11.285509 10.869172 8.485091 7.328243 7.194305 27 C 12.578946 12.061833 9.689595 8.579900 8.373467 28 C 12.890044 12.166703 9.868008 8.845867 8.517307 29 C 11.963994 11.098989 8.885361 7.934006 7.524278 30 C 10.598083 9.794308 7.557708 6.563164 6.189208 31 C 14.290099 13.506037 11.229964 10.244082 9.880320 32 H 1.080290 3.136233 4.463327 4.878585 5.415032 33 H 3.151654 1.080343 2.873776 4.066969 4.436063 34 H 5.147542 5.493117 4.171405 2.767513 2.225508 35 H 7.380561 6.919016 6.322495 5.350970 3.796150 36 H 5.950119 4.885937 2.759035 2.183466 2.210292 37 H 9.279441 9.328216 7.024293 5.724353 5.842021 38 H 11.210368 10.981388 8.581461 7.379686 7.365484 39 H 13.431307 13.001471 10.604234 9.474256 9.314113 40 H 12.396157 11.381528 9.273466 8.418426 7.926491 41 H 9.922807 8.983664 6.847506 5.938814 5.480150 42 H 4.144536 2.665384 1.087203 2.176635 2.904766 43 H 3.898667 3.169910 1.093477 2.117806 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454739 0.000000 19 C 2.752494 2.364533 1.344089 0.000000 20 C 2.443463 2.735648 2.360963 1.330877 0.000000 21 C 2.636257 3.730664 4.053865 3.626881 2.650192 22 C 3.092057 4.135604 4.650916 4.581423 3.877637 23 C 4.717873 5.570411 6.309120 6.613157 6.136983 24 C 4.832080 5.572781 6.002650 6.183072 5.778281 25 C 6.092415 6.659700 6.901202 7.105747 6.848089 26 C 7.170107 7.726161 8.081737 8.395000 8.155462 27 C 8.378358 8.831601 9.054313 9.368305 9.219878 28 C 8.653516 9.007885 9.004706 9.229046 9.165637 29 C 7.795528 8.123090 7.972017 8.082803 8.033418 30 C 6.481349 6.907501 6.852115 6.937556 6.791322 31 C 10.020868 10.304047 10.217781 10.446455 10.450544 32 H 5.575765 6.209391 6.889890 6.476462 5.649799 33 H 5.543389 6.148860 6.025434 4.906110 3.891077 34 H 1.082944 2.109770 3.401563 3.835095 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331189 36 H 3.478504 4.385979 4.370385 3.695240 2.727884 37 H 5.536808 6.331522 7.160074 7.571319 7.140298 38 H 7.223392 7.854121 8.393113 8.769683 8.466672 39 H 9.243802 9.698708 9.993651 10.365074 10.216840 40 H 8.290460 8.529790 8.197502 8.226300 8.252804 41 H 5.926612 6.326996 6.120469 6.070819 5.926274 42 H 4.311571 5.250154 5.265744 4.247091 2.947449 43 H 4.673251 5.868688 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889289 2.423897 0.000000 24 C 3.613326 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098034 4.721840 3.022628 2.507133 1.401153 27 C 7.283182 5.974000 4.405822 3.778388 2.421974 28 C 7.450129 6.306092 5.207645 4.267653 2.792663 29 C 6.488887 5.518127 4.953597 3.764627 2.421892 30 C 5.127314 4.131977 3.772416 2.485491 1.400559 31 C 8.831183 7.726950 6.621613 5.705807 4.230830 32 H 6.307768 7.332208 9.053353 9.469999 10.900768 33 H 5.003462 6.454770 8.789011 8.599198 9.773310 34 H 2.963982 3.065756 4.268608 4.684807 6.032753 35 H 4.862152 5.264415 6.676024 6.282070 6.995308 36 H 1.085500 2.131133 4.486127 3.910823 4.943579 37 H 4.931603 3.482909 1.080095 2.212209 2.944572 38 H 6.292929 4.840245 2.722849 2.734352 2.162112 39 H 8.228061 6.868841 5.068354 4.654512 3.406394 40 H 6.951577 6.156448 5.896747 4.634855 3.406445 41 H 4.471016 3.733549 4.038666 2.675805 2.146680 42 H 2.751544 4.143824 6.478738 6.199399 7.343636 43 H 3.082648 4.110011 6.087919 6.127012 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922094 13.243357 13.627504 12.754978 11.378645 33 H 11.051239 12.174187 12.159969 11.019277 9.770221 34 H 6.964222 8.243516 8.690973 7.976390 6.645819 35 H 8.124525 8.980961 8.850514 7.835981 6.842533 36 H 6.262150 7.326714 7.310501 6.225626 4.935263 37 H 2.912496 4.246262 5.282270 5.310430 4.312340 38 H 1.084601 2.133520 3.386020 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601989 9.716905 9.742159 8.658665 7.391409 43 H 8.490009 9.705092 9.958725 9.056305 7.743297 31 32 33 34 35 31 C 0.000000 32 H 15.041354 0.000000 33 H 13.450745 4.167569 0.000000 34 H 10.088222 5.542218 6.116247 0.000000 35 H 9.977863 7.926750 7.016598 4.185971 0.000000 36 H 8.629799 6.874829 4.862114 3.974840 5.106800 37 H 6.624614 9.746144 9.766736 4.959504 7.468619 38 H 4.587105 11.773283 11.261071 6.856960 8.500098 39 H 2.673356 14.056237 13.152378 9.028214 9.903620 40 H 2.673816 13.231918 11.204484 8.591749 7.995934 41 H 4.601125 10.751169 8.889261 6.242674 6.149234 42 H 11.050376 5.193884 2.567921 4.796737 6.233320 43 H 11.319861 4.805324 3.522031 4.759613 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611024 2.251700 0.000000 39 H 8.325647 4.699128 2.460953 0.000000 40 H 6.548794 6.332356 4.958549 4.300514 0.000000 41 H 4.133249 4.785230 4.295367 4.958039 2.483774 42 H 2.487933 7.486292 8.829296 10.683366 8.927364 43 H 3.234452 6.967946 8.516848 10.571767 9.498341 41 42 43 41 H 0.000000 42 H 6.577043 0.000000 43 H 7.120561 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491289179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2305 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000466 -0.000000297 -0.000000847 2 9 -0.000000433 0.000000553 0.000000415 3 9 -0.000000688 0.000001352 0.000000715 4 8 -0.000000168 0.000000916 -0.000000611 5 1 0.000000308 0.000001204 -0.000000994 6 7 -0.000000759 0.000002912 -0.000000797 7 7 -0.000000164 0.000002135 -0.000000480 8 7 -0.000000102 0.000001480 -0.000000543 9 7 0.000000171 -0.000000561 0.000000207 10 7 0.000000399 -0.000003586 0.000000829 11 6 0.000000201 0.000002658 -0.000000467 12 6 -0.000000662 0.000002206 -0.000000004 13 6 -0.000000344 0.000001319 -0.000000472 14 6 0.000000406 0.000001312 -0.000000565 15 6 -0.000000585 0.000000634 -0.000000117 16 6 -0.000000261 0.000000600 0.000000070 17 6 -0.000000113 0.000001217 0.000000499 18 6 -0.000000851 0.000000197 0.000000964 19 6 -0.000000645 0.000001290 0.000001011 20 6 -0.000000193 0.000000988 0.000000673 21 6 -0.000000167 0.000000179 0.000000368 22 6 0.000000084 -0.000000276 -0.000000296 23 6 0.000000412 -0.000000900 -0.000000648 24 6 0.000000492 -0.000000985 -0.000000393 25 6 0.000000367 -0.000001542 0.000000016 26 6 0.000000543 -0.000002119 -0.000000203 27 6 0.000000568 -0.000002565 -0.000000027 28 6 0.000000389 -0.000002634 0.000000406 29 6 0.000000177 -0.000002201 0.000000831 30 6 0.000000210 -0.000001691 0.000000399 31 6 0.000000481 -0.000003239 0.000000824 32 1 -0.000000220 0.000002824 -0.000000933 33 1 -0.000000543 0.000002319 0.000000048 34 1 0.000000014 0.000000618 -0.000000317 35 1 -0.000000572 0.000000510 0.000001285 36 1 -0.000000156 0.000000392 0.000000048 37 1 0.000000664 -0.000001194 -0.000000999 38 1 0.000000699 -0.000002007 -0.000000637 39 1 0.000000720 -0.000002950 -0.000000232 40 1 0.000000065 -0.000002241 0.000001070 41 1 0.000000034 -0.000001313 0.000000686 42 1 -0.000000184 0.000001231 -0.000000060 43 1 -0.000000055 0.000001257 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003586 RMS 0.000001102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000088 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 82 DE= 2.32D-11 DEPred=-3.34D-11 R=-6.94D-01 Trust test=-6.94D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00194 0.00304 0.00346 0.00933 0.01017 Eigenvalues --- 0.01312 0.01572 0.01634 0.01702 0.01818 Eigenvalues --- 0.01868 0.01883 0.01966 0.02050 0.02071 Eigenvalues --- 0.02115 0.02145 0.02155 0.02185 0.02198 Eigenvalues --- 0.02209 0.02256 0.02265 0.02308 0.02455 Eigenvalues --- 0.02497 0.02547 0.02583 0.02635 0.02981 Eigenvalues --- 0.03419 0.03568 0.04265 0.05286 0.05658 Eigenvalues --- 0.05980 0.06381 0.06681 0.07423 0.08070 Eigenvalues --- 0.08392 0.09163 0.09729 0.10643 0.12660 Eigenvalues --- 0.13550 0.14898 0.15747 0.15880 0.15978 Eigenvalues --- 0.15993 0.16003 0.16010 0.16027 0.16166 Eigenvalues --- 0.16599 0.16911 0.18038 0.20823 0.21027 Eigenvalues --- 0.21995 0.22564 0.22908 0.23004 0.23746 Eigenvalues --- 0.23908 0.24259 0.24533 0.24887 0.24983 Eigenvalues --- 0.25172 0.25831 0.26333 0.27332 0.28496 Eigenvalues --- 0.29753 0.30248 0.31035 0.31557 0.33038 Eigenvalues --- 0.33173 0.33578 0.34374 0.34815 0.35017 Eigenvalues --- 0.35075 0.35186 0.35311 0.35395 0.35422 Eigenvalues --- 0.35444 0.35513 0.35643 0.35726 0.35979 Eigenvalues --- 0.36091 0.36348 0.37772 0.40562 0.42364 Eigenvalues --- 0.42517 0.43980 0.45297 0.45811 0.46451 Eigenvalues --- 0.46610 0.47816 0.48875 0.49483 0.49670 Eigenvalues --- 0.50916 0.51706 0.51907 0.52583 0.53664 Eigenvalues --- 0.55100 0.56151 0.56916 0.58813 0.62936 Eigenvalues --- 0.65103 0.67177 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.27674898D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94125589D-03 Quartic linear search produced a step of -0.65382. Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 0.00000 -0.00000 2.18807 R16 2.04145 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0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 0.00000 2.64780 R38 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 -0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21651 -0.00000 -0.00000 0.00000 -0.00000 2.21651 A14 2.14188 0.00000 0.00000 -0.00000 0.00000 2.14188 A15 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92538 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 -0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87390 0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 -0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 -0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 -0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A26 2.03448 0.00000 0.00000 -0.00000 -0.00000 2.03447 A27 2.14689 -0.00000 -0.00000 -0.00000 -0.00000 2.14689 A28 1.94534 0.00000 0.00000 0.00000 0.00000 1.94534 A29 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 A30 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A31 2.10065 -0.00000 -0.00000 0.00000 -0.00000 2.10065 A32 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A33 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A34 2.11069 -0.00000 -0.00000 -0.00000 -0.00000 2.11069 A35 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A36 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A37 2.01150 0.00000 0.00000 0.00000 0.00000 2.01150 A38 2.06742 0.00000 -0.00000 -0.00000 -0.00000 2.06742 A39 2.18318 -0.00000 -0.00000 -0.00000 -0.00000 2.18318 A40 2.16277 -0.00000 -0.00000 -0.00000 -0.00000 2.16277 A41 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 0.00000 -0.00000 -0.00000 -0.00000 2.13298 A43 2.07794 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-0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.342739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606797 5.318287 7.278266 2 9 0 -1.117583 7.949390 3.829989 3 9 0 3.886707 9.618554 3.858108 4 8 0 3.104077 5.630772 4.900757 5 1 0 3.259479 5.388351 3.966182 6 7 0 5.281280 7.428690 0.957502 7 7 0 4.376823 6.028880 2.470983 8 7 0 4.959889 7.077837 3.090278 9 7 0 2.045518 7.545527 8.477219 10 7 0 -0.362048 9.394103 15.463729 11 6 0 4.592470 6.285997 1.193336 12 6 0 5.490437 7.901344 2.173742 13 6 0 4.932929 7.176709 4.541284 14 6 0 3.528677 6.933772 5.059555 15 6 0 2.414498 8.012842 4.918584 16 6 0 1.056030 7.523342 4.579220 17 6 0 0.112348 8.380453 4.146396 18 6 0 0.347020 9.811584 4.260665 19 6 0 1.636161 10.187603 4.203194 20 6 0 2.660908 9.352328 4.356313 21 6 0 3.059335 7.586273 6.291723 22 6 0 2.276052 6.926766 7.357079 23 6 0 0.975900 5.536125 8.857411 24 6 0 1.308870 6.770031 9.345531 25 6 0 0.949580 7.317670 10.667250 26 6 0 0.334674 6.521051 11.642195 27 6 0 -0.006343 7.050513 12.876503 28 6 0 0.270973 8.394676 13.152913 29 6 0 0.890021 9.199506 12.190637 30 6 0 1.225391 8.659676 10.957962 31 6 0 -0.079678 8.948461 14.433027 32 1 0 4.240157 5.626638 0.413498 33 1 0 6.002661 8.815438 2.436803 34 1 0 0.824394 6.471858 4.695379 35 1 0 -0.477002 10.448614 4.576522 36 1 0 3.686042 8.378492 6.689137 37 1 0 0.399272 4.753548 9.328239 38 1 0 0.126008 5.475421 11.443508 39 1 0 -0.481362 6.430853 13.628580 40 1 0 1.103052 10.239290 12.412086 41 1 0 1.704606 9.273161 10.204404 42 1 0 5.314115 8.155694 4.821098 43 1 0 5.575863 6.399882 4.964213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827020 4.934060 4.195477 0.000000 5 H 3.702184 5.073081 4.277817 0.977930 0.000000 6 N 7.609710 7.033332 3.892795 4.849947 4.159666 7 N 5.593563 5.976935 3.879444 2.771673 1.973412 8 N 5.646103 6.184048 2.862957 2.969153 2.552051 9 N 2.567210 5.636051 5.387356 4.192602 5.145538 10 N 9.353632 11.747423 12.360936 11.736825 12.702562 11 C 6.846683 6.505653 4.324933 4.048407 3.204888 12 C 6.914550 6.812591 2.890994 4.276309 3.808563 13 C 4.691263 6.140984 2.742976 2.421537 2.515830 14 C 3.350536 4.912337 2.963059 1.379604 1.912134 15 C 3.671663 3.696575 2.422874 2.479938 2.917022 16 C 3.528521 2.338260 3.594809 2.807081 3.128768 17 C 4.628050 1.341141 3.982687 4.132826 4.346216 18 C 5.557218 2.407968 3.567730 5.048788 5.304161 19 C 5.759094 3.568191 2.346882 4.837982 5.071899 20 C 5.091409 4.064757 1.349692 3.787188 4.027854 21 C 2.868256 4.861959 3.276766 2.400161 3.206097 22 C 1.743937 5.000289 4.699226 2.898058 3.851237 23 C 1.714405 5.956634 7.080399 4.493685 5.400064 24 C 2.543601 6.140014 6.698592 4.927138 5.886536 25 C 3.989321 7.170800 7.764354 6.382783 7.345898 26 C 4.702002 8.073399 9.099642 7.342287 8.292085 27 C 6.078083 9.158725 10.152936 8.677724 9.634427 28 C 6.764620 9.436275 10.048125 9.152252 10.117568 29 C 6.301510 8.688712 8.864918 8.413101 9.369146 30 C 4.985029 7.536713 7.642642 7.028047 7.982736 31 C 8.198351 10.700458 11.314156 10.583361 11.548991 32 H 7.358988 6.765573 5.284474 4.628843 3.693247 33 H 7.415757 7.306770 2.672521 4.961346 4.648545 34 H 2.934993 2.589069 4.469953 2.438557 2.763215 35 H 6.161323 2.685848 4.499675 6.011727 6.319816 36 H 3.746357 5.606575 3.097216 3.329707 4.066618 37 H 2.445289 6.537967 8.108811 5.261948 6.110272 38 H 4.423423 8.101402 9.425852 7.190314 8.107812 39 H 6.776777 9.935951 11.167076 9.469446 10.413579 40 H 7.129245 9.155722 9.016905 9.036736 9.975724 41 H 4.920659 7.095794 6.719846 6.584390 7.511644 42 H 5.275676 6.510883 2.259381 3.356462 3.551140 43 H 4.719976 6.963452 3.799548 2.589456 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187182 6.618918 6.142591 0.000000 10 N 15.688870 14.233519 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192210 14.598070 13 C 3.609480 2.431648 1.454621 4.895380 12.339101 14 C 4.488140 2.870345 2.438682 3.775505 11.377074 15 C 4.924413 3.711815 3.270466 3.608104 10.991687 16 C 5.565837 4.207820 4.201849 4.021688 11.134775 17 C 6.147582 5.150015 5.129410 4.815628 11.372535 18 C 6.398124 5.809571 5.488327 5.079295 11.233242 19 C 5.606515 5.273211 4.685765 5.041371 11.463949 20 C 4.703047 4.188573 3.472962 4.541487 11.511503 21 C 5.780639 4.331201 3.757641 2.409539 9.954888 22 C 7.087871 5.393827 5.042955 1.300279 8.874970 23 C 9.193839 7.252278 7.176968 2.307884 7.766436 24 C 9.304456 7.564459 7.249336 1.377683 6.863678 25 C 10.632740 8.976957 8.576165 2.459519 5.388706 26 C 11.809124 10.034557 9.738476 3.740804 4.831559 27 C 13.044714 11.337139 10.974261 4.879434 3.508943 28 C 13.219848 11.685830 11.179294 5.072690 2.596043 29 C 12.190254 10.801960 10.192245 4.226144 3.509796 30 C 10.861619 9.427694 8.851505 2.840426 4.833351 31 C 14.582159 13.094840 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182816 33 H 2.152160 3.226364 2.129239 7.332004 14.510175 34 H 5.895005 4.214726 4.477262 4.116579 11.220718 35 H 7.441442 6.893980 6.567408 5.477815 10.938761 36 H 6.024828 4.877569 4.033135 2.565616 9.716582 37 H 10.052843 8.029281 8.069307 3.351046 7.730368 38 H 11.846874 9.943940 9.783179 4.094964 5.635285 39 H 13.955642 12.176022 11.877778 5.845010 3.487529 40 H 12.512576 11.281429 10.571947 4.860841 3.489038 41 H 10.084636 8.801812 8.125706 2.466598 5.652095 42 H 3.931538 3.305282 2.069538 4.941988 12.125101 43 H 4.147163 2.791332 2.085828 5.110484 12.428354 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061885 3.621134 1.516426 0.000000 15 C 4.647905 4.124074 2.680293 1.557453 0.000000 16 C 5.049915 5.058970 3.892549 2.586948 1.483312 17 C 5.760105 5.748457 4.984270 3.820740 2.455872 18 C 6.313645 5.870179 5.296402 4.363825 2.818296 19 C 5.746437 4.919461 4.477552 3.860361 2.418093 20 C 4.810170 3.856839 3.151129 2.664018 1.473462 21 C 5.480399 4.792420 2.596562 1.471149 1.575845 22 C 6.615746 6.176492 3.879454 2.616818 2.673011 23 C 8.507639 8.405161 6.080999 4.784746 4.870118 24 C 8.801965 8.378539 6.031581 4.829487 4.729149 25 C 10.202452 9.648820 7.308515 6.184284 5.972973 26 C 11.285510 10.869163 8.485091 7.328244 7.194308 27 C 12.578949 12.061824 9.689592 8.579900 8.373472 28 C 12.890048 12.166691 9.868000 8.845865 8.517316 29 C 11.964000 11.098975 8.885349 7.934003 7.524292 30 C 10.598089 9.794294 7.557697 6.563161 6.189221 31 C 14.290104 13.506024 11.229955 10.244080 9.880330 32 H 1.080290 3.136232 4.463326 4.878591 5.415053 33 H 3.151653 1.080343 2.873778 4.066951 4.436024 34 H 5.147548 5.493090 4.171405 2.767514 2.225507 35 H 7.380574 6.918979 6.322497 5.350972 3.796151 36 H 5.950124 4.885929 2.759036 2.183465 2.210291 37 H 9.279438 9.328205 7.024293 5.724353 5.842020 38 H 11.210367 10.981382 8.581466 7.379688 7.365482 39 H 13.431308 13.001463 10.604235 9.474257 9.314115 40 H 12.396165 11.381512 9.273450 8.418422 7.926508 41 H 9.922815 8.983648 6.847489 5.938809 5.480169 42 H 4.144537 2.665384 1.087203 2.176636 2.904770 43 H 3.898659 3.169923 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636258 3.730668 4.053870 3.626885 2.650191 22 C 3.092063 4.135614 4.650927 4.581431 3.877636 23 C 4.717877 5.570420 6.309129 6.613163 6.136981 24 C 4.832093 5.572802 6.002671 6.183085 5.778284 25 C 6.092433 6.659729 6.901233 7.105767 6.848095 26 C 7.170116 7.726176 8.081754 8.395011 8.155463 27 C 8.378371 8.831624 9.054338 9.368321 9.219882 28 C 8.653540 9.007924 9.004748 9.229073 9.165646 29 C 7.795560 8.123142 7.972074 8.082840 8.033433 30 C 6.481380 6.907551 6.852169 6.937592 6.791336 31 C 10.020893 10.304090 10.217828 10.446485 10.450554 32 H 5.575787 6.209416 6.889919 6.476496 5.649831 33 H 5.543341 6.148798 6.025368 4.906047 3.891026 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385981 4.370389 3.695241 2.727880 37 H 5.536810 6.331529 7.160081 7.571323 7.140296 38 H 7.223390 7.854122 8.393115 8.769684 8.466668 39 H 9.243810 9.698724 9.993668 10.365084 10.216840 40 H 8.290499 8.529853 8.197572 8.226346 8.252823 41 H 5.926653 6.327059 6.120537 6.070866 5.926294 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098035 4.721840 3.022627 2.507133 1.401153 27 C 7.283182 5.974000 4.405823 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488886 5.518127 4.953598 3.764627 2.421892 30 C 5.127312 4.131976 3.772417 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307777 7.332214 9.053355 9.470005 10.900776 33 H 5.003441 6.454751 8.788995 8.599179 9.773290 34 H 2.963983 3.065762 4.268613 4.684819 6.032769 35 H 4.862159 5.264430 6.676038 6.282098 6.995349 36 H 1.085500 2.131133 4.486127 3.910821 4.943577 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292932 4.840247 2.722848 2.734353 2.162112 39 H 8.228062 6.868842 5.068354 4.654512 3.406394 40 H 6.951574 6.156447 5.896748 4.634855 3.406445 41 H 4.471013 3.733548 4.038668 2.675805 2.146679 42 H 2.751547 4.143825 6.478740 6.199398 7.343633 43 H 3.082648 4.110008 6.087917 6.127004 7.400639 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922098 13.243364 13.627515 12.754992 11.378658 33 H 11.051223 12.174170 12.159947 11.019251 9.770195 34 H 6.964230 8.243528 8.690994 7.976419 6.645847 35 H 8.124550 8.980996 8.850571 7.836056 6.842603 36 H 6.262152 7.326714 7.310497 6.225617 4.935254 37 H 2.912496 4.246262 5.282272 5.310433 4.312343 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601991 9.716905 9.742153 8.658653 7.391397 43 H 8.490006 9.705085 9.958708 9.056281 7.743274 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088245 5.542233 6.116207 0.000000 35 H 9.977926 7.926779 7.016531 4.185971 0.000000 36 H 8.629794 6.874838 4.862097 3.974840 5.106808 37 H 6.624616 9.746143 9.766720 4.959507 7.468631 38 H 4.587105 11.773284 11.261061 6.856957 8.500103 39 H 2.673356 14.056241 13.152364 9.028220 9.903645 40 H 2.673816 13.231935 11.204454 8.591784 7.996027 41 H 4.601125 10.751186 8.889230 6.242710 6.149322 42 H 11.050369 5.193886 2.567921 4.796738 6.233324 43 H 11.319842 4.805312 3.522054 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611029 2.251696 0.000000 39 H 8.325649 4.699127 2.460953 0.000000 40 H 6.548782 6.332359 4.958549 4.300514 0.000000 41 H 4.133234 4.785233 4.295367 4.958039 2.483773 42 H 2.487937 7.486294 8.829305 10.683369 8.927347 43 H 3.234452 6.967944 8.516855 10.571764 9.498310 41 42 43 41 H 0.000000 42 H 6.577026 0.000000 43 H 7.120531 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267954 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5483899612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000072 0.000045 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1801. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2460 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1801. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3303 2687. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000000233 -0.000000782 2 9 -0.000000319 0.000000622 0.000000428 3 9 -0.000000585 0.000001411 0.000000634 4 8 0.000000026 0.000000868 -0.000000728 5 1 0.000000154 0.000001243 -0.000000982 6 7 -0.000000558 0.000002752 -0.000000372 7 7 -0.000000192 0.000002126 -0.000000655 8 7 -0.000000140 0.000001756 -0.000000534 9 7 0.000000140 -0.000000589 0.000000079 10 7 0.000000377 -0.000003604 0.000000842 11 6 -0.000000128 0.000002528 -0.000000723 12 6 -0.000000527 0.000002346 -0.000000059 13 6 -0.000000139 0.000001305 -0.000000389 14 6 0.000000041 0.000001138 -0.000000397 15 6 -0.000000297 0.000000692 -0.000000030 16 6 -0.000000200 0.000000633 0.000000052 17 6 -0.000000338 0.000000970 0.000000444 18 6 -0.000000619 0.000000511 0.000000985 19 6 -0.000000675 0.000000939 0.000001075 20 6 -0.000000489 0.000001105 0.000000613 21 6 -0.000000039 0.000000322 0.000000143 22 6 0.000000125 -0.000000183 -0.000000335 23 6 0.000000426 -0.000000916 -0.000000599 24 6 0.000000379 -0.000001070 -0.000000307 25 6 0.000000375 -0.000001610 -0.000000005 26 6 0.000000550 -0.000002090 -0.000000188 27 6 0.000000573 -0.000002679 -0.000000089 28 6 0.000000384 -0.000002640 0.000000458 29 6 0.000000230 -0.000002192 0.000000674 30 6 0.000000197 -0.000001627 0.000000463 31 6 0.000000473 -0.000003178 0.000000809 32 1 -0.000000250 0.000002791 -0.000000931 33 1 -0.000000569 0.000002276 0.000000086 34 1 0.000000003 0.000000592 -0.000000308 35 1 -0.000000621 0.000000470 0.000001305 36 1 -0.000000157 0.000000343 0.000000117 37 1 0.000000654 -0.000001187 -0.000000951 38 1 0.000000706 -0.000002022 -0.000000632 39 1 0.000000721 -0.000002952 -0.000000219 40 1 0.000000054 -0.000002214 0.000001086 41 1 0.000000018 -0.000001318 0.000000703 42 1 -0.000000225 0.000001270 -0.000000060 43 1 -0.000000015 0.000001295 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003604 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000040 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 83 DE= -4.18D-11 DEPred=-4.34D-11 R= 9.63D-01 Trust test= 9.63D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00204 0.00270 0.00292 0.00928 0.01028 Eigenvalues --- 0.01293 0.01558 0.01634 0.01699 0.01818 Eigenvalues --- 0.01867 0.01880 0.01963 0.02045 0.02071 Eigenvalues --- 0.02115 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02257 0.02266 0.02323 0.02451 Eigenvalues --- 0.02496 0.02547 0.02583 0.02629 0.02963 Eigenvalues --- 0.03399 0.03550 0.04233 0.05245 0.05669 Eigenvalues --- 0.05978 0.06350 0.06637 0.07415 0.08087 Eigenvalues --- 0.08393 0.09155 0.09741 0.10659 0.12621 Eigenvalues --- 0.13572 0.14884 0.15734 0.15878 0.15981 Eigenvalues --- 0.15997 0.16004 0.16011 0.16022 0.16160 Eigenvalues --- 0.16607 0.16906 0.18020 0.20835 0.21039 Eigenvalues --- 0.21999 0.22559 0.22900 0.23002 0.23756 Eigenvalues --- 0.23910 0.24262 0.24565 0.24853 0.24983 Eigenvalues --- 0.25204 0.25802 0.26213 0.27350 0.28494 Eigenvalues --- 0.29638 0.30185 0.31035 0.31550 0.33085 Eigenvalues --- 0.33256 0.33781 0.34363 0.34814 0.35018 Eigenvalues --- 0.35086 0.35192 0.35304 0.35398 0.35427 Eigenvalues --- 0.35444 0.35511 0.35607 0.35723 0.35982 Eigenvalues --- 0.36084 0.36342 0.37930 0.40429 0.42339 Eigenvalues --- 0.42518 0.44112 0.45355 0.45822 0.46440 Eigenvalues --- 0.46580 0.47807 0.48931 0.49253 0.49557 Eigenvalues --- 0.50895 0.51565 0.51938 0.52522 0.53575 Eigenvalues --- 0.54922 0.55900 0.56893 0.58764 0.62711 Eigenvalues --- 0.64967 0.67388 1.29888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.25638880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03995680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 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R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 0.00000 0.00000 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-0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.132054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606836 5.318271 7.278278 2 9 0 -1.117584 7.949387 3.830025 3 9 0 3.886706 9.618557 3.858114 4 8 0 3.104088 5.630770 4.900756 5 1 0 3.259489 5.388348 3.966181 6 7 0 5.281248 7.428702 0.957487 7 7 0 4.376818 6.028881 2.470975 8 7 0 4.959884 7.077840 3.090266 9 7 0 2.045533 7.545522 8.477221 10 7 0 -0.362096 9.394125 15.463701 11 6 0 4.592449 6.286003 1.193326 12 6 0 5.490416 7.901354 2.173727 13 6 0 4.932936 7.176708 4.541273 14 6 0 3.528688 6.933769 5.059553 15 6 0 2.414506 8.012837 4.918590 16 6 0 1.056036 7.523336 4.579235 17 6 0 0.112350 8.380449 4.146424 18 6 0 0.347022 9.811579 4.260699 19 6 0 1.636161 10.187602 4.203220 20 6 0 2.660910 9.352326 4.356325 21 6 0 3.059352 7.586267 6.291726 22 6 0 2.276075 6.926757 7.357084 23 6 0 0.975931 5.536112 8.857419 24 6 0 1.308888 6.770023 9.345534 25 6 0 0.949586 7.317668 10.667247 26 6 0 0.334647 6.521060 11.642181 27 6 0 -0.006382 7.050527 12.876483 28 6 0 0.270954 8.394685 13.152899 29 6 0 0.890035 9.199504 12.190635 30 6 0 1.225418 8.659669 10.957965 31 6 0 -0.079711 8.948477 14.433006 32 1 0 4.240132 5.626644 0.413489 33 1 0 6.002637 8.815450 2.436784 34 1 0 0.824403 6.471851 4.695391 35 1 0 -0.476999 10.448607 4.576567 36 1 0 3.686059 8.378488 6.689137 37 1 0 0.399310 4.753531 9.328250 38 1 0 0.125960 5.475436 11.443488 39 1 0 -0.481428 6.430876 13.628551 40 1 0 1.103081 10.239284 12.412088 41 1 0 1.704657 9.273145 10.204417 42 1 0 5.314126 8.155692 4.821086 43 1 0 5.575872 6.399879 4.964194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122078 0.000000 3 F 5.948763 5.275399 0.000000 4 O 2.827018 4.934062 4.195478 0.000000 5 H 3.702183 5.073089 4.277820 0.977931 0.000000 6 N 7.609705 7.033323 3.892794 4.849943 4.159663 7 N 5.593561 5.976940 3.879450 2.771673 1.973410 8 N 5.646101 6.184049 2.862961 2.969152 2.552049 9 N 2.567209 5.636031 5.387350 4.192602 5.145539 10 N 9.353633 11.747360 12.360920 11.736826 12.702563 11 C 6.846680 6.505652 4.324937 4.048405 3.204886 12 C 6.914546 6.812583 2.890991 4.276306 3.808559 13 C 4.691260 6.140986 2.742978 2.421536 2.515828 14 C 3.350536 4.912338 2.963058 1.379605 1.912135 15 C 3.671668 3.696574 2.422873 2.479937 2.917023 16 C 3.528530 2.338260 3.594809 2.807080 3.128772 17 C 4.628059 1.341141 3.982687 4.132826 4.346222 18 C 5.557223 2.407968 3.567730 5.048787 5.304166 19 C 5.759099 3.568192 2.346883 4.837983 5.071905 20 C 5.091413 4.064757 1.349692 3.787188 4.027857 21 C 2.868256 4.861957 3.276764 2.400160 3.206098 22 C 1.743937 5.000284 4.699224 2.898057 3.851237 23 C 1.714405 5.956626 7.080397 4.493684 5.400063 24 C 2.543601 6.139992 6.698586 4.927138 5.886536 25 C 3.989321 7.170765 7.764345 6.382784 7.345898 26 C 4.702002 8.073344 9.099632 7.342291 8.292088 27 C 6.078083 9.158664 10.152925 8.677728 9.634430 28 C 6.764620 9.436224 10.048112 9.152254 10.117569 29 C 6.301510 8.688679 8.864906 8.413099 9.369145 30 C 4.985030 7.536690 7.642631 7.028045 7.982734 31 C 8.198352 10.700400 11.314142 10.583362 11.548992 32 H 7.358985 6.765572 5.284479 4.628841 3.693246 33 H 7.415752 7.306759 2.672512 4.961343 4.648542 34 H 2.935005 2.589070 4.469953 2.438556 2.763217 35 H 6.161327 2.685848 4.499675 6.011725 6.319821 36 H 3.746356 5.606571 3.097211 3.329708 4.066619 37 H 2.445289 6.537962 8.108809 5.261946 6.110270 38 H 4.423423 8.101337 9.425845 7.190321 8.107818 39 H 6.776777 9.935878 11.167064 9.469451 10.413583 40 H 7.129246 9.155697 9.016891 9.036733 9.975721 41 H 4.920659 7.095791 6.719836 6.584385 7.511640 42 H 5.275674 6.510887 2.259384 3.356463 3.551139 43 H 4.719969 6.963453 3.799550 2.589454 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618918 6.142593 0.000000 10 N 15.688864 14.233521 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422437 12 C 1.321511 2.198775 1.341523 7.192209 14.598071 13 C 3.609480 2.431648 1.454621 4.895386 12.339114 14 C 4.488136 2.870346 2.438682 3.775506 11.377076 15 C 4.924404 3.711814 3.270464 3.608099 10.991672 16 C 5.565826 4.207819 4.201848 4.021678 11.134746 17 C 6.147573 5.150019 5.129411 4.815610 11.372484 18 C 6.398117 5.809576 5.488328 5.079273 11.233182 19 C 5.606511 5.273218 4.685768 5.041355 11.463904 20 C 4.703041 4.188577 3.472964 4.541477 11.511478 21 C 5.780636 4.331202 3.757641 2.409539 9.954888 22 C 7.087866 5.393827 5.042955 1.300279 8.874970 23 C 9.193834 7.252277 7.176968 2.307884 7.766437 24 C 9.304452 7.564459 7.249337 1.377683 6.863678 25 C 10.632735 8.976958 8.576168 2.459519 5.388706 26 C 11.809122 10.034561 9.738484 3.740806 4.831560 27 C 13.044712 11.337143 10.974269 4.879435 3.508943 28 C 13.219843 11.685831 11.179299 5.072689 2.596043 29 C 12.190246 10.801959 10.192245 4.226143 3.509796 30 C 10.861611 9.427692 8.851503 2.840424 4.833351 31 C 14.582153 13.094842 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574504 16.182809 33 H 2.152160 3.226364 2.129239 7.332002 14.510177 34 H 5.894994 4.214724 4.477259 4.116572 11.220694 35 H 7.441436 6.893985 6.567409 5.477789 10.938685 36 H 6.024826 4.877570 4.033136 2.565619 9.716587 37 H 10.052837 8.029279 8.069306 3.351046 7.730370 38 H 11.846875 9.943947 9.783191 4.094967 5.635285 39 H 13.955642 12.176028 11.877789 5.845012 3.487529 40 H 12.512566 11.281426 10.571944 4.860838 3.489038 41 H 10.084626 8.801808 8.125700 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941996 12.125117 43 H 4.147165 2.791329 2.085828 5.110494 12.428380 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621131 1.516426 0.000000 15 C 4.647901 4.124066 2.680293 1.557453 0.000000 16 C 5.049910 5.058961 3.892550 2.586948 1.483311 17 C 5.760103 5.748449 4.984271 3.820740 2.455871 18 C 6.313645 5.870172 5.296403 4.363824 2.818295 19 C 5.746440 4.919456 4.477554 3.860361 2.418093 20 C 4.810171 3.856832 3.151131 2.664017 1.473462 21 C 5.480397 4.792417 2.596563 1.471149 1.575847 22 C 6.615744 6.176489 3.879456 2.616818 2.673011 23 C 8.507636 8.405158 6.081000 4.784747 4.870117 24 C 8.801962 8.378537 6.031587 4.829488 4.729145 25 C 10.202449 9.648819 7.308523 6.184285 5.972965 26 C 11.285509 10.869167 8.485107 7.328248 7.194296 27 C 12.578947 12.061827 9.689608 8.579904 8.373458 28 C 12.890045 12.166691 9.868011 8.845867 8.517305 29 C 11.963995 11.098970 8.885353 7.934001 7.524283 30 C 10.598083 9.794289 7.557699 6.563159 6.189215 31 C 14.290101 13.506024 11.229968 10.244082 9.880317 32 H 1.080290 3.136232 4.463326 4.878590 5.415049 33 H 3.151653 1.080343 2.873780 4.066947 4.436015 34 H 5.147540 5.493081 4.171405 2.767515 2.225507 35 H 7.380575 6.918972 6.322497 5.350970 3.796150 36 H 5.950124 4.885927 2.759039 2.183465 2.210290 37 H 9.279433 9.328202 7.024294 5.724353 5.842020 38 H 11.210369 10.981390 8.581487 7.379696 7.365470 39 H 13.431308 13.001469 10.604255 9.474262 9.314100 40 H 12.396158 11.381504 9.273450 8.418418 7.926501 41 H 9.922808 8.983638 6.847484 5.938804 5.480167 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626882 2.650189 22 C 3.092062 4.135609 4.650919 4.581425 3.877634 23 C 4.717875 5.570413 6.309119 6.613156 6.136978 24 C 4.832082 5.572784 6.002649 6.183069 5.778275 25 C 6.092416 6.659700 6.901198 7.105741 6.848080 26 C 7.170089 7.726132 8.081704 8.394976 8.155444 27 C 8.378342 8.831575 9.054283 9.368280 9.219860 28 C 8.653515 9.007883 9.004699 9.229036 9.165625 29 C 7.795545 8.123114 7.972038 8.082812 8.033416 30 C 6.481369 6.907531 6.852142 6.937570 6.791323 31 C 10.020866 10.304043 10.217772 10.446443 10.450531 32 H 5.575782 6.209415 6.889921 6.476500 5.649832 33 H 5.543330 6.148786 6.025356 4.906037 3.891017 34 H 1.082944 2.109771 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370381 3.695234 2.727875 37 H 5.536810 6.331525 7.160074 7.571318 7.140294 38 H 7.223359 7.854071 8.393061 8.769647 8.466648 39 H 9.243776 9.698666 9.993604 10.365039 10.216816 40 H 8.290487 8.529831 8.197542 8.226321 8.252808 41 H 5.926653 6.327055 6.120528 6.070855 5.926286 42 H 4.311576 5.250158 5.265750 4.247098 2.947455 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131974 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307775 7.332211 9.053351 9.470001 10.900771 33 H 5.003438 6.454748 8.788992 8.599178 9.773290 34 H 2.963985 3.065762 4.268612 4.684812 6.032756 35 H 4.862154 5.264420 6.676025 6.282071 6.995306 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482909 1.080095 2.212210 2.944574 38 H 6.292936 4.840250 2.722845 2.734353 2.162113 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733545 4.038671 2.675805 2.146680 42 H 2.751550 4.143829 6.478743 6.199405 7.343643 43 H 3.082650 4.110010 6.087919 6.127013 7.400654 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243358 13.627509 12.754985 11.378652 33 H 11.051229 12.174176 12.159948 11.019247 9.770190 34 H 6.964207 8.243503 8.690975 7.976408 6.645841 35 H 8.124488 8.980926 8.850509 7.836012 6.842570 36 H 6.262160 7.326722 7.310501 6.225617 4.935252 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716924 9.742166 8.658659 7.391401 43 H 8.490032 9.705113 9.958729 9.056292 7.743281 31 32 33 34 35 31 C 0.000000 32 H 15.041359 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088223 5.542225 6.116196 0.000000 35 H 9.977856 7.926781 7.016519 4.185971 0.000000 36 H 8.629798 6.874838 4.862095 3.974841 5.106798 37 H 6.624618 9.746138 9.766717 4.959508 7.468621 38 H 4.587105 11.773281 11.261072 6.856930 8.500035 39 H 2.673357 14.056236 13.152373 9.028190 9.903565 40 H 2.673816 13.231927 11.204446 8.591776 7.995990 41 H 4.601124 10.751180 8.889220 6.242712 6.149311 42 H 11.050384 5.193886 2.567922 4.796741 6.233328 43 H 11.319866 4.805311 3.522061 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611042 2.251688 0.000000 39 H 8.325659 4.699124 2.460952 0.000000 40 H 6.548778 6.332364 4.958548 4.300514 0.000000 41 H 4.133226 4.785239 4.295367 4.958039 2.483773 42 H 2.487941 7.486296 8.829328 10.683391 8.927348 43 H 3.234457 6.967944 8.516888 10.571798 9.498316 41 42 43 41 H 0.000000 42 H 6.577022 0.000000 43 H 7.120526 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267963 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491958008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000042 -0.000025 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2480 1676. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000000195 -0.000000902 2 9 -0.000000472 0.000000618 0.000000355 3 9 -0.000000728 0.000001396 0.000000658 4 8 0.000000266 0.000000862 -0.000000859 5 1 0.000000062 0.000001357 -0.000000815 6 7 -0.000000406 0.000002757 -0.000000347 7 7 -0.000000149 0.000001812 -0.000000827 8 7 -0.000000341 0.000001955 -0.000000378 9 7 0.000000164 -0.000000610 0.000000005 10 7 0.000000521 -0.000003644 0.000000972 11 6 -0.000000213 0.000002762 -0.000000589 12 6 -0.000000425 0.000002228 -0.000000446 13 6 -0.000000175 0.000001368 -0.000000311 14 6 -0.000000165 0.000000717 -0.000000333 15 6 -0.000000339 0.000001006 0.000000291 16 6 -0.000000151 0.000000724 0.000000128 17 6 -0.000000131 0.000000286 0.000000575 18 6 -0.000000702 0.000001015 0.000000891 19 6 -0.000000511 0.000000958 0.000000994 20 6 -0.000000281 0.000000884 0.000000606 21 6 -0.000000037 0.000000396 -0.000000227 22 6 0.000000119 -0.000000182 -0.000000257 23 6 0.000000518 -0.000000934 -0.000000707 24 6 0.000000332 -0.000000977 -0.000000175 25 6 0.000000324 -0.000001596 0.000000006 26 6 0.000000629 -0.000002091 -0.000000356 27 6 0.000000568 -0.000002702 0.000000024 28 6 0.000000466 -0.000002674 0.000000384 29 6 0.000000230 -0.000002078 0.000000613 30 6 0.000000105 -0.000001739 0.000000456 31 6 0.000000261 -0.000003108 0.000000788 32 1 -0.000000208 0.000002778 -0.000000843 33 1 -0.000000569 0.000002277 0.000000178 34 1 0.000000000 0.000000749 -0.000000323 35 1 -0.000000724 0.000000472 0.000001299 36 1 -0.000000139 0.000000271 0.000000179 37 1 0.000000659 -0.000001185 -0.000000903 38 1 0.000000776 -0.000002015 -0.000000593 39 1 0.000000783 -0.000002955 -0.000000168 40 1 0.000000021 -0.000002250 0.000001103 41 1 -0.000000016 -0.000001309 0.000000667 42 1 -0.000000321 0.000001315 -0.000000064 43 1 0.000000072 0.000001285 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000082 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 84 DE= 6.37D-12 DEPred=-1.13D-11 R=-5.62D-01 Trust test=-5.62D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00207 0.00240 0.00445 0.00919 0.01034 Eigenvalues --- 0.01274 0.01557 0.01634 0.01695 0.01819 Eigenvalues --- 0.01862 0.01883 0.01970 0.02048 0.02068 Eigenvalues --- 0.02115 0.02145 0.02156 0.02184 0.02198 Eigenvalues --- 0.02209 0.02259 0.02264 0.02326 0.02450 Eigenvalues --- 0.02497 0.02547 0.02585 0.02637 0.02989 Eigenvalues --- 0.03497 0.03656 0.04252 0.05273 0.05666 Eigenvalues --- 0.05981 0.06356 0.06638 0.07377 0.08075 Eigenvalues --- 0.08388 0.09152 0.09698 0.10443 0.12634 Eigenvalues --- 0.13558 0.14784 0.15726 0.15878 0.15981 Eigenvalues --- 0.15996 0.16003 0.16011 0.16019 0.16157 Eigenvalues --- 0.16582 0.16885 0.18029 0.20809 0.21027 Eigenvalues --- 0.21998 0.22516 0.22897 0.23042 0.23748 Eigenvalues --- 0.23916 0.24236 0.24546 0.24860 0.24987 Eigenvalues --- 0.25194 0.25787 0.26206 0.27355 0.28477 Eigenvalues --- 0.29744 0.30204 0.30968 0.31544 0.33028 Eigenvalues --- 0.33273 0.33847 0.34358 0.34800 0.35016 Eigenvalues --- 0.35104 0.35188 0.35301 0.35397 0.35425 Eigenvalues --- 0.35445 0.35504 0.35632 0.35726 0.36011 Eigenvalues --- 0.36080 0.36330 0.37819 0.40345 0.42274 Eigenvalues --- 0.42518 0.44141 0.45345 0.45820 0.46389 Eigenvalues --- 0.46536 0.47816 0.48872 0.49109 0.49715 Eigenvalues --- 0.50965 0.51490 0.51918 0.52520 0.53545 Eigenvalues --- 0.54904 0.55831 0.56902 0.58761 0.62495 Eigenvalues --- 0.64915 0.67373 1.29866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.12497826D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07249383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64356 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 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-0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.715339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606789 5.318291 7.278263 2 9 0 -1.117582 7.949389 3.829978 3 9 0 3.886708 9.618554 3.858108 4 8 0 3.104075 5.630773 4.900758 5 1 0 3.259477 5.388351 3.966184 6 7 0 5.281286 7.428687 0.957505 7 7 0 4.376823 6.028880 2.470986 8 7 0 4.959890 7.077837 3.090281 9 7 0 2.045516 7.545529 8.477219 10 7 0 -0.362038 9.394096 15.463736 11 6 0 4.592473 6.285996 1.193339 12 6 0 5.490441 7.901342 2.173746 13 6 0 4.932928 7.176709 4.541287 14 6 0 3.528675 6.933773 5.059555 15 6 0 2.414496 8.012843 4.918582 16 6 0 1.056029 7.523343 4.579217 17 6 0 0.112348 8.380453 4.146388 18 6 0 0.347020 9.811584 4.260654 19 6 0 1.636161 10.187603 4.203187 20 6 0 2.660907 9.352329 4.356310 21 6 0 3.059332 7.586275 6.291723 22 6 0 2.276047 6.926769 7.357078 23 6 0 0.975892 5.536129 8.857409 24 6 0 1.308866 6.770033 9.345530 25 6 0 0.949579 7.317671 10.667251 26 6 0 0.334679 6.521049 11.642198 27 6 0 -0.006335 7.050509 12.876507 28 6 0 0.270977 8.394673 13.152917 29 6 0 0.890019 9.199506 12.190639 30 6 0 1.225387 8.659678 10.957962 31 6 0 -0.079671 8.948457 14.433032 32 1 0 4.240161 5.626636 0.413500 33 1 0 6.002667 8.815435 2.436807 34 1 0 0.824393 6.471859 4.695377 35 1 0 -0.477003 10.448615 4.576507 36 1 0 3.686039 8.378494 6.689137 37 1 0 0.399263 4.753553 9.328237 38 1 0 0.126017 5.475418 11.443511 39 1 0 -0.481349 6.430847 13.628586 40 1 0 1.103048 10.239290 12.412087 41 1 0 1.704597 9.273164 10.204403 42 1 0 5.314113 8.155695 4.821100 43 1 0 5.575861 6.399883 4.964217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122065 0.000000 3 F 5.948760 5.275398 0.000000 4 O 2.827020 4.934059 4.195477 0.000000 5 H 3.702183 5.073078 4.277816 0.977930 0.000000 6 N 7.609710 7.033331 3.892796 4.849947 4.159667 7 N 5.593562 5.976931 3.879443 2.771673 1.973412 8 N 5.646103 6.184046 2.862957 2.969153 2.552052 9 N 2.567210 5.636057 5.387356 4.192602 5.145538 10 N 9.353632 11.747440 12.360939 11.736824 12.702562 11 C 6.846683 6.505650 4.324933 4.048407 3.204888 12 C 6.914550 6.812591 2.890995 4.276309 3.808563 13 C 4.691264 6.140983 2.742976 2.421537 2.515831 14 C 3.350536 4.912336 2.963058 1.379604 1.912134 15 C 3.671661 3.696575 2.422874 2.479938 2.917021 16 C 3.528518 2.338260 3.594809 2.807080 3.128767 17 C 4.628048 1.341141 3.982686 4.132825 4.346213 18 C 5.557217 2.407968 3.567729 5.048788 5.304159 19 C 5.759093 3.568192 2.346882 4.837982 5.071897 20 C 5.091408 4.064757 1.349692 3.787188 4.027853 21 C 2.868256 4.861959 3.276765 2.400161 3.206097 22 C 1.743937 5.000291 4.699226 2.898058 3.851237 23 C 1.714405 5.956637 7.080399 4.493685 5.400063 24 C 2.543601 6.140020 6.698592 4.927138 5.886535 25 C 3.989321 7.170810 7.764355 6.382783 7.345897 26 C 4.702001 8.073413 9.099643 7.342286 8.292083 27 C 6.078082 9.158741 10.152938 8.677723 9.634426 28 C 6.764619 9.436290 10.048127 9.152252 10.117567 29 C 6.301510 8.688723 8.864921 8.413101 9.369146 30 C 4.985029 7.536722 7.642644 7.028047 7.982736 31 C 8.198352 10.700474 11.314160 10.583360 11.548990 32 H 7.358987 6.765568 5.284473 4.628843 3.693248 33 H 7.415757 7.306771 2.672523 4.961346 4.648546 34 H 2.934989 2.589069 4.469953 2.438556 2.763213 35 H 6.161323 2.685848 4.499675 6.011727 6.319814 36 H 3.746357 5.606576 3.097215 3.329707 4.066618 37 H 2.445289 6.537969 8.108811 5.261948 6.110271 38 H 4.423422 8.101417 9.425853 7.190312 8.107810 39 H 6.776777 9.935969 11.167078 9.469444 10.413578 40 H 7.129245 9.155733 9.016908 9.036736 9.975725 41 H 4.920658 7.095799 6.719848 6.584390 7.511645 42 H 5.275676 6.510882 2.259380 3.356462 3.551140 43 H 4.719977 6.963451 3.799547 2.589456 2.717518 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618917 6.142590 0.000000 10 N 15.688871 14.233518 13.667127 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422442 12 C 1.321511 2.198775 1.341523 7.192211 14.598071 13 C 3.609480 2.431648 1.454621 4.895379 12.339099 14 C 4.488140 2.870345 2.438682 3.775504 11.377074 15 C 4.924414 3.711814 3.270466 3.608106 10.991691 16 C 5.565838 4.207817 4.201849 4.021691 11.134783 17 C 6.147581 5.150011 5.129409 4.815634 11.372549 18 C 6.398122 5.809567 5.488325 5.079303 11.233259 19 C 5.606514 5.273208 4.685763 5.041377 11.463962 20 C 4.703047 4.188571 3.472962 4.541490 11.511510 21 C 5.780640 4.331200 3.757640 2.409539 9.954889 22 C 7.087871 5.393826 5.042954 1.300279 8.874971 23 C 9.193839 7.252278 7.176967 2.307884 7.766436 24 C 9.304457 7.564458 7.249335 1.377683 6.863678 25 C 10.632741 8.976956 8.576164 2.459519 5.388706 26 C 11.809123 10.034555 9.738474 3.740804 4.831560 27 C 13.044714 11.337137 10.974259 4.879433 3.508943 28 C 13.219849 11.685829 11.179293 5.072690 2.596043 29 C 12.190256 10.801960 10.192245 4.226145 3.509797 30 C 10.861620 9.427694 8.851505 2.840427 4.833352 31 C 14.582160 13.094839 12.552067 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182818 33 H 2.152160 3.226364 2.129239 7.332004 14.510176 34 H 5.895007 4.214725 4.477262 4.116581 11.220724 35 H 7.441441 6.893976 6.567406 5.477825 10.938783 36 H 6.024828 4.877568 4.033134 2.565616 9.716582 37 H 10.052843 8.029280 8.069306 3.351046 7.730367 38 H 11.846872 9.943937 9.783175 4.094963 5.635286 39 H 13.955642 12.176020 11.877775 5.845010 3.487529 40 H 12.512578 11.281430 10.571948 4.860842 3.489039 41 H 10.084638 8.801813 8.125708 2.466599 5.652096 42 H 3.931538 3.305282 2.069538 4.941987 12.125099 43 H 4.147163 2.791333 2.085828 5.110482 12.428349 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061885 3.621135 1.516426 0.000000 15 C 4.647905 4.124075 2.680293 1.557454 0.000000 16 C 5.049914 5.058971 3.892549 2.586947 1.483312 17 C 5.760102 5.748457 4.984269 3.820739 2.455872 18 C 6.313641 5.870178 5.296402 4.363825 2.818296 19 C 5.746434 4.919461 4.477551 3.860361 2.418093 20 C 4.810169 3.856839 3.151129 2.664017 1.473462 21 C 5.480399 4.792421 2.596562 1.471149 1.575845 22 C 6.615746 6.176492 3.879454 2.616818 2.673011 23 C 8.507639 8.405161 6.080998 4.784746 4.870118 24 C 8.801965 8.378539 6.031580 4.829487 4.729151 25 C 10.202452 9.648820 7.308513 6.184283 5.972975 26 C 11.285509 10.869162 8.485088 7.328242 7.194310 27 C 12.578948 12.061823 9.689589 8.579898 8.373475 28 C 12.890048 12.166691 9.867998 8.845865 8.517320 29 C 11.964001 11.098976 8.885348 7.934003 7.524295 30 C 10.598089 9.794295 7.557696 6.563161 6.189223 31 C 14.290105 13.506025 11.229953 10.244080 9.880334 32 H 1.080290 3.136232 4.463326 4.878590 5.415053 33 H 3.151653 1.080343 2.873778 4.066952 4.436026 34 H 5.147548 5.493092 4.171405 2.767513 2.225507 35 H 7.380571 6.918978 6.322497 5.350973 3.796152 36 H 5.950123 4.885929 2.759036 2.183465 2.210291 37 H 9.279437 9.328205 7.024293 5.724353 5.842020 38 H 11.210365 10.981380 8.581461 7.379686 7.365484 39 H 13.431308 13.001461 10.604230 9.474255 9.314118 40 H 12.396166 11.381514 9.273450 8.418423 7.926511 41 H 9.922816 8.983650 6.847490 5.938810 5.480170 42 H 4.144537 2.665384 1.087203 2.176636 2.904769 43 H 3.898659 3.169922 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730669 4.053872 3.626886 2.650191 22 C 3.092064 4.135616 4.650930 4.581433 3.877637 23 C 4.717877 5.570422 6.309132 6.613165 6.136982 24 C 4.832096 5.572808 6.002678 6.183090 5.778286 25 C 6.092437 6.659737 6.901243 7.105774 6.848098 26 C 7.170122 7.726188 8.081768 8.395020 8.155468 27 C 8.378378 8.831637 9.054354 9.368332 9.219887 28 C 8.653546 9.007936 9.004763 9.229084 9.165652 29 C 7.795565 8.123152 7.972086 8.082850 8.033438 30 C 6.481384 6.907558 6.852179 6.937599 6.791340 31 C 10.020901 10.304103 10.217844 10.446497 10.450561 32 H 5.575785 6.209412 6.889914 6.476493 5.649829 33 H 5.543342 6.148799 6.025369 4.906049 3.891028 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385982 4.370392 3.695243 2.727881 37 H 5.536810 6.331530 7.160084 7.571325 7.140296 38 H 7.223396 7.854133 8.393129 8.769693 8.466672 39 H 9.243818 9.698738 9.993684 10.365096 10.216846 40 H 8.290503 8.529862 8.197584 8.226356 8.252829 41 H 5.926655 6.327063 6.120544 6.070871 5.926297 42 H 4.311572 5.250153 5.265746 4.247093 2.947450 43 H 4.673250 5.868686 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098034 4.721840 3.022627 2.507133 1.401153 27 C 7.283182 5.974000 4.405822 3.778388 2.421975 28 C 7.450128 6.306092 5.207645 4.267653 2.792664 29 C 6.488886 5.518127 4.953598 3.764627 2.421892 30 C 5.127313 4.131976 3.772417 2.485491 1.400559 31 C 8.831183 7.726950 6.621614 5.705808 4.230831 32 H 6.307776 7.332214 9.053354 9.470005 10.900776 33 H 5.003442 6.454752 8.788995 8.599180 9.773290 34 H 2.963983 3.065761 4.268612 4.684821 6.032772 35 H 4.862162 5.264434 6.676043 6.282108 6.995363 36 H 1.085500 2.131133 4.486127 3.910821 4.943576 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292930 4.840246 2.722848 2.734352 2.162112 39 H 8.228061 6.868842 5.068354 4.654512 3.406394 40 H 6.951575 6.156448 5.896748 4.634855 3.406445 41 H 4.471014 3.733549 4.038668 2.675805 2.146679 42 H 2.751546 4.143825 6.478739 6.199397 7.343631 43 H 3.082648 4.110008 6.087916 6.127002 7.400636 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922098 13.243363 13.627515 12.754993 11.378659 33 H 11.051222 12.174170 12.159947 11.019253 9.770197 34 H 6.964234 8.243533 8.690999 7.976423 6.645850 35 H 8.124567 8.981016 8.850590 7.836072 6.842616 36 H 6.262150 7.326712 7.310496 6.225618 4.935255 37 H 2.912496 4.246262 5.282271 5.310432 4.312342 38 H 1.084601 2.133519 3.386020 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601988 9.716902 9.742150 8.658652 7.391397 43 H 8.490000 9.705079 9.958704 9.056278 7.743273 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088250 5.542232 6.116208 0.000000 35 H 9.977947 7.926774 7.016532 4.185971 0.000000 36 H 8.629794 6.874837 4.862098 3.974840 5.106812 37 H 6.624616 9.746143 9.766720 4.959506 7.468635 38 H 4.587106 11.773283 11.261059 6.856962 8.500121 39 H 2.673357 14.056241 13.152362 9.028226 9.903666 40 H 2.673816 13.231936 11.204457 8.591787 7.996042 41 H 4.601125 10.751187 8.889233 6.242710 6.149331 42 H 11.050367 5.193886 2.567921 4.796738 6.233325 43 H 11.319838 4.805313 3.522053 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611027 2.251697 0.000000 39 H 8.325647 4.699127 2.460953 0.000000 40 H 6.548783 6.332358 4.958549 4.300514 0.000000 41 H 4.133236 4.785232 4.295367 4.958039 2.483774 42 H 2.487936 7.486294 8.829300 10.683364 8.927347 43 H 3.234452 6.967944 8.516847 10.571757 9.498309 41 42 43 41 H 0.000000 42 H 6.577027 0.000000 43 H 7.120532 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267952 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5482421231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000050 0.000030 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2511 1445. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000000256 -0.000000765 2 9 -0.000000266 0.000000626 0.000000450 3 9 -0.000000553 0.000001416 0.000000639 4 8 -0.000000002 0.000000876 -0.000000749 5 1 0.000000177 0.000001236 -0.000000972 6 7 -0.000000594 0.000002783 -0.000000445 7 7 -0.000000134 0.000002145 -0.000000624 8 7 -0.000000160 0.000001724 -0.000000521 9 7 0.000000149 -0.000000571 0.000000044 10 7 0.000000383 -0.000003590 0.000000841 11 6 -0.000000127 0.000002529 -0.000000716 12 6 -0.000000523 0.000002319 -0.000000029 13 6 -0.000000146 0.000001288 -0.000000422 14 6 0.000000109 0.000001190 -0.000000416 15 6 -0.000000272 0.000000644 -0.000000044 16 6 -0.000000188 0.000000674 0.000000038 17 6 -0.000000408 0.000001064 0.000000403 18 6 -0.000000647 0.000000450 0.000001045 19 6 -0.000000707 0.000000975 0.000001059 20 6 -0.000000507 0.000001060 0.000000628 21 6 -0.000000094 0.000000314 0.000000159 22 6 0.000000164 -0.000000175 -0.000000298 23 6 0.000000438 -0.000000957 -0.000000622 24 6 0.000000388 -0.000001067 -0.000000303 25 6 0.000000381 -0.000001600 0.000000000 26 6 0.000000519 -0.000002092 -0.000000157 27 6 0.000000577 -0.000002634 -0.000000059 28 6 0.000000382 -0.000002639 0.000000454 29 6 0.000000199 -0.000002200 0.000000727 30 6 0.000000222 -0.000001613 0.000000481 31 6 0.000000484 -0.000003233 0.000000733 32 1 -0.000000248 0.000002785 -0.000000930 33 1 -0.000000566 0.000002290 0.000000092 34 1 -0.000000008 0.000000556 -0.000000302 35 1 -0.000000587 0.000000446 0.000001285 36 1 -0.000000176 0.000000363 0.000000117 37 1 0.000000659 -0.000001188 -0.000000955 38 1 0.000000692 -0.000002016 -0.000000632 39 1 0.000000730 -0.000002941 -0.000000234 40 1 0.000000054 -0.000002224 0.000001084 41 1 0.000000016 -0.000001315 0.000000698 42 1 -0.000000212 0.000001260 -0.000000055 43 1 -0.000000044 0.000001300 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000052 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 85 DE= 3.00D-11 DEPred=-2.72D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00206 0.00278 0.00345 0.00933 0.01037 Eigenvalues --- 0.01280 0.01561 0.01637 0.01702 0.01818 Eigenvalues --- 0.01868 0.01887 0.01968 0.02042 0.02070 Eigenvalues --- 0.02115 0.02145 0.02156 0.02185 0.02198 Eigenvalues --- 0.02209 0.02260 0.02266 0.02320 0.02449 Eigenvalues --- 0.02498 0.02547 0.02587 0.02635 0.02989 Eigenvalues --- 0.03416 0.03567 0.04246 0.05240 0.05669 Eigenvalues --- 0.05981 0.06358 0.06656 0.07420 0.08106 Eigenvalues --- 0.08397 0.09160 0.09687 0.10643 0.12610 Eigenvalues --- 0.13533 0.14754 0.15736 0.15884 0.15982 Eigenvalues --- 0.16000 0.16004 0.16012 0.16022 0.16154 Eigenvalues --- 0.16558 0.16929 0.18037 0.20821 0.21015 Eigenvalues --- 0.21998 0.22558 0.22891 0.23069 0.23747 Eigenvalues --- 0.23908 0.24276 0.24541 0.24879 0.24985 Eigenvalues --- 0.25185 0.25813 0.26212 0.27328 0.28511 Eigenvalues --- 0.29622 0.30121 0.31011 0.31558 0.33075 Eigenvalues --- 0.33205 0.33642 0.34365 0.34808 0.35014 Eigenvalues --- 0.35066 0.35182 0.35296 0.35397 0.35433 Eigenvalues --- 0.35443 0.35499 0.35593 0.35724 0.35978 Eigenvalues --- 0.36079 0.36329 0.37791 0.40451 0.42300 Eigenvalues --- 0.42519 0.44078 0.45398 0.45825 0.46417 Eigenvalues --- 0.46576 0.47796 0.48868 0.49353 0.49570 Eigenvalues --- 0.50925 0.51615 0.51918 0.52487 0.53504 Eigenvalues --- 0.54882 0.55728 0.56913 0.58755 0.62313 Eigenvalues --- 0.64908 0.67318 1.29874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.42636756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05669518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 0.00000 0.00000 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0.00001 1.18853 D78 -1.96601 0.00000 0.00000 0.00001 0.00001 -1.96600 D79 -2.74432 -0.00000 0.00000 0.00001 0.00001 -2.74432 D80 0.38433 0.00000 0.00000 0.00001 0.00001 0.38434 D81 0.01034 0.00000 0.00000 -0.00000 -0.00000 0.01034 D82 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D84 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D85 -3.01458 -0.00000 0.00000 -0.00004 -0.00004 -3.01462 D86 0.12786 -0.00000 0.00000 -0.00004 -0.00004 0.12783 D87 0.13526 -0.00000 0.00000 -0.00004 -0.00004 0.13523 D88 -3.00548 -0.00000 0.00000 -0.00003 -0.00003 -3.00551 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D90 0.01733 0.00000 0.00000 -0.00000 -0.00000 0.01733 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 0.00000 -0.00001 -0.00001 -3.12512 D93 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00001 0.00001 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.795795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318273 7.278276 2 9 0 -1.117584 7.949387 3.830019 3 9 0 3.886706 9.618557 3.858115 4 8 0 3.104087 5.630770 4.900757 5 1 0 3.259489 5.388347 3.966182 6 7 0 5.281250 7.428702 0.957489 7 7 0 4.376821 6.028880 2.470976 8 7 0 4.959885 7.077840 3.090268 9 7 0 2.045531 7.545522 8.477220 10 7 0 -0.362088 9.394122 15.463706 11 6 0 4.592453 6.286002 1.193328 12 6 0 5.490416 7.901354 2.173729 13 6 0 4.932936 7.176708 4.541275 14 6 0 3.528687 6.933770 5.059553 15 6 0 2.414505 8.012837 4.918588 16 6 0 1.056036 7.523336 4.579231 17 6 0 0.112350 8.380449 4.146419 18 6 0 0.347021 9.811579 4.260694 19 6 0 1.636161 10.187602 4.203217 20 6 0 2.660909 9.352326 4.356323 21 6 0 3.059350 7.586268 6.291726 22 6 0 2.276072 6.926758 7.357083 23 6 0 0.975926 5.536114 8.857418 24 6 0 1.308885 6.770024 9.345533 25 6 0 0.949585 7.317669 10.667248 26 6 0 0.334648 6.521060 11.642182 27 6 0 -0.006378 7.050526 12.876485 28 6 0 0.270958 8.394684 13.152902 29 6 0 0.890035 9.199504 12.190637 30 6 0 1.225416 8.659669 10.957966 31 6 0 -0.079706 8.948475 14.433009 32 1 0 4.240138 5.626642 0.413491 33 1 0 6.002635 8.815452 2.436786 34 1 0 0.824403 6.471851 4.695388 35 1 0 -0.477000 10.448607 4.576560 36 1 0 3.686055 8.378490 6.689136 37 1 0 0.399305 4.753533 9.328249 38 1 0 0.125963 5.475435 11.443489 39 1 0 -0.481422 6.430874 13.628554 40 1 0 1.103082 10.239284 12.412089 41 1 0 1.704653 9.273146 10.204416 42 1 0 5.314124 8.155692 4.821088 43 1 0 5.575871 6.399880 4.964197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122077 0.000000 3 F 5.948762 5.275399 0.000000 4 O 2.827018 4.934062 4.195478 0.000000 5 H 3.702183 5.073089 4.277821 0.977931 0.000000 6 N 7.609705 7.033322 3.892795 4.849944 4.159663 7 N 5.593562 5.976941 3.879452 2.771673 1.973411 8 N 5.646101 6.184048 2.862961 2.969152 2.552049 9 N 2.567209 5.636034 5.387349 4.192602 5.145538 10 N 9.353633 11.747370 12.360920 11.736826 12.702563 11 C 6.846681 6.505652 4.324939 4.048406 3.204886 12 C 6.914545 6.812581 2.890990 4.276306 3.808559 13 C 4.691261 6.140986 2.742978 2.421536 2.515828 14 C 3.350536 4.912338 2.963058 1.379605 1.912135 15 C 3.671667 3.696574 2.422873 2.479936 2.917023 16 C 3.528530 2.338260 3.594809 2.807080 3.128772 17 C 4.628058 1.341142 3.982687 4.132826 4.346222 18 C 5.557222 2.407968 3.567730 5.048787 5.304167 19 C 5.759098 3.568192 2.346883 4.837984 5.071905 20 C 5.091412 4.064757 1.349692 3.787188 4.027858 21 C 2.868256 4.861958 3.276763 2.400160 3.206098 22 C 1.743937 5.000285 4.699223 2.898057 3.851237 23 C 1.714405 5.956628 7.080396 4.493684 5.400063 24 C 2.543601 6.139996 6.698586 4.927138 5.886536 25 C 3.989321 7.170771 7.764345 6.382784 7.345898 26 C 4.702002 8.073351 9.099632 7.342290 8.292087 27 C 6.078082 9.158673 10.152925 8.677727 9.634429 28 C 6.764620 9.436232 10.048112 9.152253 10.117569 29 C 6.301510 8.688686 8.864906 8.413099 9.369145 30 C 4.985030 7.536696 7.642631 7.028045 7.982734 31 C 8.198352 10.700410 11.314142 10.583362 11.548992 32 H 7.358986 6.765574 5.284481 4.628842 3.693246 33 H 7.415752 7.306755 2.672510 4.961343 4.648542 34 H 2.935004 2.589070 4.469953 2.438556 2.763217 35 H 6.161327 2.685847 4.499675 6.011725 6.319821 36 H 3.746356 5.606570 3.097209 3.329708 4.066619 37 H 2.445289 6.537963 8.108809 5.261946 6.110270 38 H 4.423423 8.101344 9.425844 7.190320 8.107817 39 H 6.776777 9.935888 11.167064 9.469450 10.413583 40 H 7.129246 9.155704 9.016891 9.036733 9.975722 41 H 4.920659 7.095795 6.719836 6.584385 7.511641 42 H 5.275675 6.510887 2.259383 3.356463 3.551139 43 H 4.719970 6.963453 3.799550 2.589454 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618919 6.142593 0.000000 10 N 15.688864 14.233522 13.667133 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895385 12.339112 14 C 4.488136 2.870347 2.438682 3.775505 11.377075 15 C 4.924403 3.711815 3.270464 3.608101 10.991675 16 C 5.565825 4.207821 4.201847 4.021680 11.134752 17 C 6.147571 5.150020 5.129410 4.815613 11.372493 18 C 6.398115 5.809577 5.488328 5.079276 11.233191 19 C 5.606510 5.273219 4.685768 5.041356 11.463910 20 C 4.703041 4.188578 3.472964 4.541478 11.511481 21 C 5.780636 4.331202 3.757641 2.409538 9.954888 22 C 7.087866 5.393827 5.042954 1.300279 8.874971 23 C 9.193834 7.252278 7.176968 2.307884 7.766437 24 C 9.304451 7.564460 7.249337 1.377683 6.863678 25 C 10.632735 8.976959 8.576167 2.459519 5.388706 26 C 11.809121 10.034561 9.738483 3.740805 4.831560 27 C 13.044711 11.337143 10.974268 4.879435 3.508943 28 C 13.219842 11.685832 11.179298 5.072689 2.596043 29 C 12.190246 10.801959 10.192244 4.226143 3.509796 30 C 10.861611 9.427693 8.851503 2.840424 4.833351 31 C 14.582154 13.094843 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182811 33 H 2.152160 3.226364 2.129240 7.332001 14.510175 34 H 5.894993 4.214725 4.477259 4.116574 11.220700 35 H 7.441434 6.893986 6.567408 5.477793 10.938697 36 H 6.024826 4.877571 4.033136 2.565619 9.716586 37 H 10.052837 8.029279 8.069306 3.351046 7.730370 38 H 11.846874 9.943947 9.783190 4.094967 5.635286 39 H 13.955641 12.176028 11.877788 5.845012 3.487530 40 H 12.512567 11.281427 10.571944 4.860839 3.489038 41 H 10.084626 8.801809 8.125701 2.466595 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125115 43 H 4.147166 2.791329 2.085828 5.110492 12.428376 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621130 1.516426 0.000000 15 C 4.647901 4.124064 2.680293 1.557452 0.000000 16 C 5.049910 5.058959 3.892550 2.586948 1.483311 17 C 5.760103 5.748446 4.984271 3.820740 2.455871 18 C 6.313646 5.870169 5.296403 4.363823 2.818295 19 C 5.746441 4.919454 4.477554 3.860361 2.418094 20 C 4.810172 3.856831 3.151131 2.664017 1.473461 21 C 5.480398 4.792417 2.596563 1.471149 1.575847 22 C 6.615744 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405158 6.081000 4.784747 4.870118 24 C 8.801963 8.378536 6.031586 4.829488 4.729146 25 C 10.202450 9.648818 7.308522 6.184285 5.972967 26 C 11.285509 10.869165 8.485105 7.328248 7.194298 27 C 12.578947 12.061825 9.689606 8.579903 8.373461 28 C 12.890045 12.166690 9.868010 8.845866 8.517307 29 C 11.963996 11.098969 8.885352 7.934001 7.524286 30 C 10.598084 9.794288 7.557698 6.563159 6.189217 31 C 14.290101 13.506023 11.229966 10.244082 9.880320 32 H 1.080290 3.136232 4.463326 4.878590 5.415050 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147540 5.493079 4.171405 2.767515 2.225507 35 H 7.380576 6.918969 6.322497 5.350971 3.796150 36 H 5.950124 4.885926 2.759039 2.183465 2.210291 37 H 9.279434 9.328201 7.024294 5.724353 5.842020 38 H 11.210369 10.981388 8.581485 7.379696 7.365472 39 H 13.431308 13.001467 10.604252 9.474262 9.314102 40 H 12.396159 11.381504 9.273449 8.418418 7.926503 41 H 9.922809 8.983638 6.847484 5.938804 5.480169 42 H 4.144538 2.665384 1.087203 2.176637 2.904773 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636260 3.730667 4.053866 3.626883 2.650189 22 C 3.092063 4.135610 4.650919 4.581426 3.877633 23 C 4.717876 5.570414 6.309120 6.613157 6.136978 24 C 4.832085 5.572787 6.002652 6.183071 5.778275 25 C 6.092419 6.659705 6.901203 7.105744 6.848082 26 C 7.170093 7.726138 8.081710 8.394979 8.155446 27 C 8.378347 8.831582 9.054290 9.368285 9.219862 28 C 8.653520 9.007890 9.004706 9.229041 9.165628 29 C 7.795549 8.123120 7.972044 8.082816 8.033419 30 C 6.481373 6.907535 6.852147 6.937573 6.791325 31 C 10.020872 10.304051 10.217781 10.446449 10.450534 32 H 5.575782 6.209416 6.889922 6.476502 5.649833 33 H 5.543327 6.148783 6.025352 4.906033 3.891013 34 H 1.082944 2.109771 3.401563 3.835100 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370380 3.695233 2.727874 37 H 5.536810 6.331525 7.160074 7.571319 7.140294 38 H 7.223363 7.854077 8.393066 8.769650 8.466650 39 H 9.243781 9.698674 9.993612 10.365044 10.216819 40 H 8.290491 8.529837 8.197549 8.226325 8.252811 41 H 5.926655 6.327058 6.120532 6.070858 5.926288 42 H 4.311576 5.250158 5.265749 4.247097 2.947455 43 H 4.673250 5.868687 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721842 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518126 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307776 7.332212 9.053352 9.470002 10.900772 33 H 5.003437 6.454747 8.788991 8.599176 9.773288 34 H 2.963985 3.065764 4.268614 4.684814 6.032760 35 H 4.862155 5.264421 6.676027 6.282075 6.995313 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482909 1.080095 2.212210 2.944574 38 H 6.292936 4.840250 2.722845 2.734353 2.162113 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471008 3.733546 4.038671 2.675805 2.146680 42 H 2.751550 4.143829 6.478743 6.199405 7.343641 43 H 3.082650 4.110010 6.087919 6.127012 7.400652 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922095 13.243359 13.627510 12.754987 11.378653 33 H 11.051227 12.174174 12.159946 11.019245 9.770188 34 H 6.964211 8.243508 8.690980 7.976412 6.645844 35 H 8.124495 8.980935 8.850519 7.836020 6.842577 36 H 6.262159 7.326721 7.310500 6.225616 4.935252 37 H 2.912494 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602008 9.716922 9.742164 8.658658 7.391400 43 H 8.490029 9.705109 9.958726 9.056289 7.743279 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088228 5.542226 6.116194 0.000000 35 H 9.977867 7.926782 7.016515 4.185971 0.000000 36 H 8.629798 6.874838 4.862094 3.974841 5.106799 37 H 6.624618 9.746139 9.766716 4.959509 7.468622 38 H 4.587105 11.773282 11.261069 6.856934 8.500043 39 H 2.673357 14.056237 13.152371 9.028195 9.903575 40 H 2.673816 13.231929 11.204445 8.591781 7.995999 41 H 4.601125 10.751181 8.889218 6.242715 6.149316 42 H 11.050382 5.193886 2.567922 4.796741 6.233328 43 H 11.319863 4.805311 3.522062 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611041 2.251688 0.000000 39 H 8.325658 4.699125 2.460952 0.000000 40 H 6.548778 6.332364 4.958549 4.300514 0.000000 41 H 4.133226 4.785238 4.295367 4.958039 2.483773 42 H 2.487942 7.486296 8.829326 10.683389 8.927348 43 H 3.234458 6.967944 8.516885 10.571794 9.498314 41 42 43 41 H 0.000000 42 H 6.577022 0.000000 43 H 7.120526 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267962 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490790368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000045 -0.000027 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2020 750. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000000276 -0.000000884 2 9 -0.000000231 0.000000673 0.000000429 3 9 -0.000000524 0.000001404 0.000000574 4 8 0.000000257 0.000000906 -0.000000889 5 1 0.000000058 0.000001359 -0.000000808 6 7 -0.000000394 0.000002886 -0.000000359 7 7 -0.000000063 0.000001892 -0.000000792 8 7 -0.000000321 0.000001936 -0.000000482 9 7 0.000000087 -0.000000534 0.000000107 10 7 0.000000478 -0.000003611 0.000000998 11 6 -0.000000345 0.000002570 -0.000000509 12 6 -0.000000410 0.000002249 -0.000000275 13 6 -0.000000130 0.000001399 -0.000000481 14 6 -0.000000133 0.000000555 -0.000000327 15 6 -0.000000129 0.000000957 0.000000466 16 6 -0.000000245 0.000000697 0.000000043 17 6 -0.000000471 0.000000409 0.000000471 18 6 -0.000000492 0.000001068 0.000000940 19 6 -0.000000679 0.000000735 0.000001026 20 6 -0.000000562 0.000001154 0.000000610 21 6 -0.000000047 0.000000433 -0.000000414 22 6 0.000000107 -0.000000227 -0.000000181 23 6 0.000000567 -0.000000892 -0.000000731 24 6 0.000000338 -0.000001050 -0.000000251 25 6 0.000000338 -0.000001619 -0.000000022 26 6 0.000000597 -0.000002086 -0.000000307 27 6 0.000000549 -0.000002556 0.000000034 28 6 0.000000421 -0.000002621 0.000000505 29 6 0.000000195 -0.000002168 0.000000713 30 6 0.000000137 -0.000001687 0.000000506 31 6 0.000000354 -0.000003240 0.000000531 32 1 -0.000000230 0.000002759 -0.000000887 33 1 -0.000000561 0.000002281 0.000000165 34 1 -0.000000009 0.000000643 -0.000000303 35 1 -0.000000689 0.000000407 0.000001303 36 1 -0.000000108 0.000000311 0.000000229 37 1 0.000000689 -0.000001156 -0.000000909 38 1 0.000000757 -0.000002016 -0.000000615 39 1 0.000000767 -0.000002935 -0.000000206 40 1 0.000000040 -0.000002280 0.000001097 41 1 0.000000023 -0.000001328 0.000000661 42 1 -0.000000315 0.000001324 -0.000000038 43 1 0.000000049 0.000001274 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000045 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 86 DE= -3.05D-11 DEPred=-1.80D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00256 0.00329 0.00927 0.01037 Eigenvalues --- 0.01278 0.01557 0.01634 0.01698 0.01818 Eigenvalues --- 0.01866 0.01885 0.01967 0.02044 0.02070 Eigenvalues --- 0.02116 0.02145 0.02156 0.02184 0.02198 Eigenvalues --- 0.02209 0.02258 0.02266 0.02330 0.02449 Eigenvalues --- 0.02498 0.02546 0.02586 0.02633 0.02982 Eigenvalues --- 0.03370 0.03563 0.04240 0.05236 0.05673 Eigenvalues --- 0.05980 0.06353 0.06634 0.07419 0.08105 Eigenvalues --- 0.08415 0.09155 0.09716 0.10639 0.12602 Eigenvalues --- 0.13581 0.14752 0.15730 0.15881 0.15981 Eigenvalues --- 0.15997 0.16003 0.16011 0.16022 0.16155 Eigenvalues --- 0.16589 0.16938 0.18040 0.20839 0.21024 Eigenvalues --- 0.22000 0.22545 0.22897 0.23040 0.23742 Eigenvalues --- 0.23924 0.24263 0.24549 0.24864 0.24986 Eigenvalues --- 0.25188 0.25798 0.26199 0.27373 0.28516 Eigenvalues --- 0.29728 0.30191 0.30998 0.31561 0.33065 Eigenvalues --- 0.33308 0.33891 0.34361 0.34798 0.35021 Eigenvalues --- 0.35078 0.35184 0.35299 0.35397 0.35431 Eigenvalues --- 0.35445 0.35513 0.35618 0.35723 0.36005 Eigenvalues --- 0.36082 0.36318 0.37817 0.40432 0.42364 Eigenvalues --- 0.42518 0.44161 0.45366 0.45813 0.46372 Eigenvalues --- 0.46558 0.47828 0.48929 0.49138 0.49614 Eigenvalues --- 0.50910 0.51546 0.51926 0.52454 0.53467 Eigenvalues --- 0.54892 0.55688 0.56928 0.58752 0.62187 Eigenvalues --- 0.64893 0.67458 1.29905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.18547763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09083228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.640612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606806 5.318285 7.278267 2 9 0 -1.117585 7.949386 3.829998 3 9 0 3.886703 9.618556 3.858107 4 8 0 3.104082 5.630773 4.900758 5 1 0 3.259487 5.388349 3.966184 6 7 0 5.281270 7.428692 0.957497 7 7 0 4.376828 6.028876 2.470984 8 7 0 4.959889 7.077838 3.090275 9 7 0 2.045523 7.545527 8.477220 10 7 0 -0.362059 9.394106 15.463723 11 6 0 4.592470 6.285993 1.193336 12 6 0 5.490428 7.901349 2.173737 13 6 0 4.932931 7.176712 4.541282 14 6 0 3.528680 6.933773 5.059554 15 6 0 2.414499 8.012841 4.918584 16 6 0 1.056031 7.523339 4.579223 17 6 0 0.112347 8.380450 4.146403 18 6 0 0.347018 9.811581 4.260673 19 6 0 1.636158 10.187602 4.203201 20 6 0 2.660906 9.352328 4.356314 21 6 0 3.059339 7.586273 6.291724 22 6 0 2.276058 6.926765 7.357080 23 6 0 0.975906 5.536124 8.857411 24 6 0 1.308875 6.770030 9.345531 25 6 0 0.949582 7.317670 10.667249 26 6 0 0.334660 6.521055 11.642189 27 6 0 -0.006359 7.050518 12.876495 28 6 0 0.270969 8.394677 13.152910 29 6 0 0.890033 9.199503 12.190641 30 6 0 1.225406 8.659672 10.957967 31 6 0 -0.079685 8.948463 14.433023 32 1 0 4.240159 5.626631 0.413499 33 1 0 6.002646 8.815446 2.436795 34 1 0 0.824398 6.471855 4.695380 35 1 0 -0.477004 10.448610 4.576534 36 1 0 3.686045 8.378495 6.689136 37 1 0 0.399279 4.753546 9.328240 38 1 0 0.125983 5.475429 11.443497 39 1 0 -0.481391 6.430861 13.628567 40 1 0 1.103074 10.239284 12.412093 41 1 0 1.704633 9.273153 10.204414 42 1 0 5.314116 8.155697 4.821093 43 1 0 5.575867 6.399887 4.964210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948761 5.275397 0.000000 4 O 2.827019 4.934061 4.195477 0.000000 5 H 3.702183 5.073087 4.277818 0.977930 0.000000 6 N 7.609706 7.033329 3.892795 4.849945 4.159663 7 N 5.593562 5.976943 3.879450 2.771673 1.973411 8 N 5.646102 6.184050 2.862960 2.969152 2.552050 9 N 2.567210 5.636047 5.387356 4.192602 5.145538 10 N 9.353632 11.747409 12.360934 11.736824 12.702562 11 C 6.846681 6.505658 4.324938 4.048406 3.204886 12 C 6.914547 6.812586 2.890992 4.276307 3.808560 13 C 4.691263 6.140985 2.742977 2.421537 2.515829 14 C 3.350536 4.912337 2.963059 1.379605 1.912134 15 C 3.671663 3.696575 2.422874 2.479937 2.917024 16 C 3.528521 2.338260 3.594808 2.807081 3.128772 17 C 4.628049 1.341141 3.982686 4.132826 4.346221 18 C 5.557216 2.407968 3.567730 5.048788 5.304166 19 C 5.759093 3.568191 2.346883 4.837983 5.071903 20 C 5.091409 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000287 4.699227 2.898057 3.851237 23 C 1.714405 5.956629 7.080398 4.493684 5.400063 24 C 2.543601 6.140008 6.698591 4.927137 5.886535 25 C 3.989321 7.170792 7.764353 6.382783 7.345898 26 C 4.702002 8.073381 9.099640 7.342287 8.292085 27 C 6.078082 9.158706 10.152935 8.677724 9.634427 28 C 6.764620 9.436264 10.048124 9.152252 10.117568 29 C 6.301510 8.688710 8.864918 8.413099 9.369146 30 C 4.985030 7.536714 7.642642 7.028046 7.982735 31 C 8.198352 10.700445 11.314155 10.583360 11.548991 32 H 7.358985 6.765580 5.284479 4.628842 3.693246 33 H 7.415754 7.306761 2.672513 4.961344 4.648542 34 H 2.934994 2.589070 4.469952 2.438556 2.763217 35 H 6.161320 2.685848 4.499675 6.011726 6.319821 36 H 3.746357 5.606573 3.097215 3.329707 4.066619 37 H 2.445289 6.537962 8.108810 5.261946 6.110270 38 H 4.423422 8.101376 9.425851 7.190315 8.107813 39 H 6.776777 9.935926 11.167074 9.469446 10.413580 40 H 7.129246 9.155726 9.016905 9.036734 9.975724 41 H 4.920659 7.095805 6.719847 6.584387 7.511643 42 H 5.275677 6.510884 2.259382 3.356463 3.551139 43 H 4.719975 6.963453 3.799549 2.589456 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618919 6.142592 0.000000 10 N 15.688869 14.233521 13.667130 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895382 12.339104 14 C 4.488138 2.870347 2.438682 3.775505 11.377075 15 C 4.924410 3.711819 3.270467 3.608104 10.991685 16 C 5.565833 4.207824 4.201850 4.021688 11.134770 17 C 6.147579 5.150022 5.129412 4.815625 11.372524 18 C 6.398123 5.809580 5.488330 5.079290 11.233228 19 C 5.606515 5.273220 4.685768 5.041367 11.463938 20 C 4.703046 4.188579 3.472965 4.541486 11.511498 21 C 5.780638 4.331203 3.757641 2.409539 9.954888 22 C 7.087869 5.393828 5.042955 1.300279 8.874971 23 C 9.193835 7.252278 7.176967 2.307884 7.766437 24 C 9.304454 7.564460 7.249336 1.377683 6.863678 25 C 10.632738 8.976958 8.576165 2.459519 5.388706 26 C 11.809122 10.034558 9.738479 3.740805 4.831560 27 C 13.044713 11.337140 10.974264 4.879434 3.508943 28 C 13.219846 11.685831 11.179296 5.072689 2.596043 29 C 12.190252 10.801961 10.192244 4.226144 3.509797 30 C 10.861617 9.427695 8.851504 2.840425 4.833351 31 C 14.582158 13.094842 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182816 33 H 2.152160 3.226364 2.129239 7.332002 14.510175 34 H 5.894999 4.214728 4.477261 4.116580 11.220715 35 H 7.441442 6.893989 6.567410 5.477809 10.938742 36 H 6.024828 4.877571 4.033136 2.565617 9.716583 37 H 10.052839 8.029279 8.069306 3.351046 7.730368 38 H 11.846873 9.943942 9.783183 4.094965 5.635286 39 H 13.955642 12.176024 11.877782 5.845011 3.487529 40 H 12.512574 11.281430 10.571946 4.860840 3.489038 41 H 10.084634 8.801813 8.125704 2.466597 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125106 43 H 4.147165 2.791329 2.085828 5.110485 12.428358 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621132 1.516426 0.000000 15 C 4.647906 4.124070 2.680293 1.557453 0.000000 16 C 5.049916 5.058965 3.892550 2.586948 1.483312 17 C 5.760109 5.748452 4.984270 3.820740 2.455872 18 C 6.313651 5.870175 5.296403 4.363825 2.818296 19 C 5.746444 4.919458 4.477552 3.860361 2.418093 20 C 4.810175 3.856835 3.151130 2.664017 1.473462 21 C 5.480399 4.792419 2.596562 1.471149 1.575846 22 C 6.615746 6.176490 3.879455 2.616818 2.673011 23 C 8.507637 8.405159 6.080999 4.784746 4.870117 24 C 8.801964 8.378538 6.031582 4.829487 4.729149 25 C 10.202452 9.648819 7.308517 6.184284 5.972972 26 C 11.285509 10.869164 8.485096 7.328245 7.194304 27 C 12.578948 12.061824 9.689597 8.579901 8.373468 28 C 12.890048 12.166691 9.868003 8.845866 8.517315 29 C 11.964000 11.098973 8.885348 7.934002 7.524293 30 C 10.598089 9.794292 7.557695 6.563160 6.189222 31 C 14.290105 13.506024 11.229959 10.244081 9.880328 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873779 4.066948 4.436017 34 H 5.147546 5.493084 4.171405 2.767514 2.225507 35 H 7.380581 6.918975 6.322497 5.350972 3.796151 36 H 5.950125 4.885928 2.759037 2.183465 2.210291 37 H 9.279435 9.328203 7.024294 5.724353 5.842019 38 H 11.210366 10.981384 8.581474 7.379691 7.365477 39 H 13.431308 13.001465 10.604241 9.474259 9.314110 40 H 12.396165 11.381509 9.273448 8.418420 7.926510 41 H 9.922815 8.983644 6.847485 5.938807 5.480173 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898658 3.169926 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626884 2.650190 22 C 3.092063 4.135613 4.650924 4.581428 3.877636 23 C 4.717875 5.570415 6.309123 6.613158 6.136979 24 C 4.832091 5.572797 6.002665 6.183080 5.778281 25 C 6.092430 6.659722 6.901224 7.105760 6.848092 26 C 7.170107 7.726162 8.081737 8.394999 8.155457 27 C 8.378363 8.831609 9.054321 9.368308 9.219876 28 C 8.653535 9.007915 9.004737 9.229064 9.165642 29 C 7.795561 8.123140 7.972070 8.082837 8.033432 30 C 6.481382 6.907551 6.852167 6.937590 6.791336 31 C 10.020889 10.304080 10.217815 10.446475 10.450550 32 H 5.575789 6.209422 6.889928 6.476505 5.649837 33 H 5.543332 6.148789 6.025359 4.906039 3.891019 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695238 2.727878 37 H 5.536808 6.331524 7.160075 7.571319 7.140294 38 H 7.223378 7.854101 8.393094 8.769669 8.466660 39 H 9.243799 9.698704 9.993646 10.365069 10.216833 40 H 8.290503 8.529856 8.197573 8.226346 8.252824 41 H 5.926661 6.327068 6.120545 6.070870 5.926297 42 H 4.311574 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098035 4.721841 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953599 3.764627 2.421892 30 C 5.127311 4.131975 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230831 32 H 6.307778 7.332214 9.053353 9.470004 10.900775 33 H 5.003439 6.454749 8.788992 8.599177 9.773289 34 H 2.963985 3.065763 4.268612 4.684819 6.032768 35 H 4.862157 5.264426 6.676030 6.282090 6.995337 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944573 38 H 6.292933 4.840248 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068353 4.654512 3.406394 40 H 6.951573 6.156446 5.896749 4.634855 3.406445 41 H 4.471011 3.733547 4.038669 2.675805 2.146679 42 H 2.751548 4.143827 6.478742 6.199401 7.343636 43 H 3.082648 4.110008 6.087917 6.127005 7.400641 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922096 13.243362 13.627514 12.754993 11.378658 33 H 11.051225 12.174172 12.159947 11.019248 9.770192 34 H 6.964223 8.243521 8.690992 7.976422 6.645851 35 H 8.124528 8.980974 8.850556 7.836051 6.842601 36 H 6.262155 7.326717 7.310498 6.225616 4.935252 37 H 2.912494 4.246261 5.282272 5.310434 4.312345 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601998 9.716912 9.742157 8.658653 7.391397 43 H 8.490013 9.705092 9.958712 9.056279 7.743271 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088242 5.542232 6.116199 0.000000 35 H 9.977909 7.926789 7.016522 4.185971 0.000000 36 H 8.629795 6.874839 4.862096 3.974841 5.106804 37 H 6.624617 9.746140 9.766717 4.959506 7.468624 38 H 4.587105 11.773281 11.261064 6.856947 8.500077 39 H 2.673357 14.056239 13.152367 9.028211 9.903617 40 H 2.673816 13.231936 11.204450 8.591789 7.996028 41 H 4.601125 10.751187 8.889225 6.242719 6.149331 42 H 11.050374 5.193886 2.567922 4.796739 6.233325 43 H 11.319846 4.805311 3.522059 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611034 2.251692 0.000000 39 H 8.325653 4.699126 2.460953 0.000000 40 H 6.548780 6.332361 4.958549 4.300514 0.000000 41 H 4.133229 4.785236 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829315 10.683378 8.927345 43 H 3.234453 6.967944 8.516866 10.571774 9.498306 41 42 43 41 H 0.000000 42 H 6.577022 0.000000 43 H 7.120523 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485422295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000024 0.000014 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2367 1479. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1852 687. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000000222 -0.000000758 2 9 -0.000000277 0.000000642 0.000000431 3 9 -0.000000551 0.000001436 0.000000638 4 8 0.000000146 0.000000913 -0.000000796 5 1 0.000000104 0.000001273 -0.000000952 6 7 -0.000000549 0.000002767 -0.000000368 7 7 -0.000000029 0.000002049 -0.000000756 8 7 -0.000000241 0.000001853 -0.000000406 9 7 0.000000098 -0.000000577 -0.000000098 10 7 0.000000390 -0.000003594 0.000000874 11 6 -0.000000322 0.000002550 -0.000000706 12 6 -0.000000440 0.000002262 -0.000000115 13 6 -0.000000129 0.000001318 -0.000000414 14 6 -0.000000009 0.000000952 -0.000000371 15 6 -0.000000197 0.000000777 0.000000079 16 6 -0.000000180 0.000000707 0.000000044 17 6 -0.000000435 0.000000819 0.000000454 18 6 -0.000000565 0.000000601 0.000001048 19 6 -0.000000617 0.000000966 0.000001046 20 6 -0.000000606 0.000001018 0.000000582 21 6 -0.000000047 0.000000364 -0.000000052 22 6 0.000000169 -0.000000149 -0.000000240 23 6 0.000000506 -0.000000981 -0.000000678 24 6 0.000000339 -0.000001065 -0.000000251 25 6 0.000000374 -0.000001603 0.000000005 26 6 0.000000513 -0.000002091 -0.000000176 27 6 0.000000582 -0.000002473 -0.000000009 28 6 0.000000373 -0.000002631 0.000000525 29 6 0.000000150 -0.000002257 0.000000816 30 6 0.000000215 -0.000001621 0.000000513 31 6 0.000000490 -0.000003278 0.000000558 32 1 -0.000000245 0.000002784 -0.000000924 33 1 -0.000000573 0.000002318 0.000000135 34 1 -0.000000014 0.000000596 -0.000000304 35 1 -0.000000639 0.000000443 0.000001296 36 1 -0.000000151 0.000000330 0.000000165 37 1 0.000000663 -0.000001202 -0.000000906 38 1 0.000000698 -0.000002036 -0.000000643 39 1 0.000000726 -0.000002940 -0.000000254 40 1 0.000000066 -0.000002257 0.000001076 41 1 0.000000048 -0.000001323 0.000000672 42 1 -0.000000273 0.000001284 -0.000000050 43 1 0.000000026 0.000001279 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000061 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 87 DE= 5.46D-12 DEPred=-4.64D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00209 0.00310 0.00933 0.01047 Eigenvalues --- 0.01280 0.01554 0.01641 0.01694 0.01816 Eigenvalues --- 0.01866 0.01889 0.01961 0.02038 0.02069 Eigenvalues --- 0.02117 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02209 0.02258 0.02266 0.02330 0.02446 Eigenvalues --- 0.02498 0.02547 0.02586 0.02630 0.02949 Eigenvalues --- 0.03250 0.03548 0.04238 0.05215 0.05680 Eigenvalues --- 0.05979 0.06386 0.06634 0.07487 0.08114 Eigenvalues --- 0.08444 0.09159 0.09917 0.10565 0.12730 Eigenvalues --- 0.13640 0.14806 0.15730 0.15884 0.15983 Eigenvalues --- 0.15999 0.16004 0.16011 0.16024 0.16156 Eigenvalues --- 0.16589 0.16945 0.18122 0.20876 0.21007 Eigenvalues --- 0.22001 0.22552 0.22896 0.23015 0.23750 Eigenvalues --- 0.23916 0.24264 0.24552 0.24853 0.24986 Eigenvalues --- 0.25192 0.25822 0.26251 0.27340 0.28561 Eigenvalues --- 0.29838 0.30230 0.31067 0.31600 0.33035 Eigenvalues --- 0.33307 0.33871 0.34391 0.34798 0.35019 Eigenvalues --- 0.35069 0.35187 0.35300 0.35399 0.35437 Eigenvalues --- 0.35446 0.35519 0.35653 0.35724 0.36021 Eigenvalues --- 0.36090 0.36309 0.37767 0.40459 0.42410 Eigenvalues --- 0.42518 0.44126 0.45393 0.45812 0.46386 Eigenvalues --- 0.46583 0.47853 0.49033 0.49345 0.49597 Eigenvalues --- 0.50973 0.51674 0.51919 0.52442 0.53501 Eigenvalues --- 0.54945 0.55660 0.56954 0.58771 0.62078 Eigenvalues --- 0.64893 0.67567 1.29918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.07044433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26226 0.73774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.509454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606824 5.318277 7.278273 2 9 0 -1.117584 7.949385 3.830014 3 9 0 3.886704 9.618557 3.858111 4 8 0 3.104086 5.630771 4.900757 5 1 0 3.259489 5.388348 3.966183 6 7 0 5.281255 7.428698 0.957491 7 7 0 4.376823 6.028878 2.470979 8 7 0 4.959886 7.077839 3.090270 9 7 0 2.045530 7.545524 8.477221 10 7 0 -0.362082 9.394117 15.463710 11 6 0 4.592458 6.285998 1.193330 12 6 0 5.490419 7.901353 2.173731 13 6 0 4.932935 7.176710 4.541276 14 6 0 3.528685 6.933771 5.059554 15 6 0 2.414503 8.012839 4.918587 16 6 0 1.056034 7.523337 4.579230 17 6 0 0.112348 8.380449 4.146416 18 6 0 0.347019 9.811579 4.260688 19 6 0 1.636159 10.187601 4.203212 20 6 0 2.660908 9.352327 4.356320 21 6 0 3.059347 7.586270 6.291725 22 6 0 2.276069 6.926760 7.357082 23 6 0 0.975921 5.536117 8.857416 24 6 0 1.308883 6.770026 9.345533 25 6 0 0.949585 7.317669 10.667248 26 6 0 0.334650 6.521059 11.642183 27 6 0 -0.006376 7.050524 12.876487 28 6 0 0.270960 8.394681 13.152904 29 6 0 0.890037 9.199502 12.190639 30 6 0 1.225416 8.659669 10.957967 31 6 0 -0.079701 8.948471 14.433013 32 1 0 4.240144 5.626637 0.413494 33 1 0 6.002637 8.815450 2.436787 34 1 0 0.824401 6.471852 4.695387 35 1 0 -0.477002 10.448608 4.576553 36 1 0 3.686053 8.378492 6.689136 37 1 0 0.399298 4.753538 9.328246 38 1 0 0.125965 5.475434 11.443489 39 1 0 -0.481418 6.430871 13.628555 40 1 0 1.103084 10.239282 12.412093 41 1 0 1.704652 9.273147 10.204418 42 1 0 5.314122 8.155695 4.821088 43 1 0 5.575871 6.399884 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122072 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934062 4.195478 0.000000 5 H 3.702182 5.073089 4.277820 0.977930 0.000000 6 N 7.609705 7.033324 3.892794 4.849944 4.159663 7 N 5.593562 5.976943 3.879451 2.771673 1.973411 8 N 5.646101 6.184049 2.862961 2.969152 2.552049 9 N 2.567210 5.636038 5.387353 4.192602 5.145538 10 N 9.353632 11.747379 12.360926 11.736825 12.702562 11 C 6.846680 6.505655 4.324938 4.048405 3.204886 12 C 6.914546 6.812583 2.890990 4.276306 3.808559 13 C 4.691262 6.140985 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963058 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917023 16 C 3.528526 2.338260 3.594809 2.807081 3.128773 17 C 4.628054 1.341141 3.982687 4.132827 4.346222 18 C 5.557220 2.407968 3.567730 5.048788 5.304167 19 C 5.759096 3.568192 2.346883 4.837983 5.071904 20 C 5.091411 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000285 4.699225 2.898057 3.851237 23 C 1.714405 5.956626 7.080397 4.493684 5.400063 24 C 2.543601 6.139998 6.698589 4.927137 5.886535 25 C 3.989321 7.170776 7.764349 6.382783 7.345898 26 C 4.702002 8.073357 9.099635 7.342289 8.292086 27 C 6.078082 9.158679 10.152929 8.677726 9.634428 28 C 6.764620 9.436240 10.048117 9.152253 10.117568 29 C 6.301510 8.688693 8.864911 8.413099 9.369145 30 C 4.985030 7.536702 7.642636 7.028045 7.982734 31 C 8.198352 10.700418 11.314148 10.583361 11.548991 32 H 7.358985 6.765576 5.284480 4.628842 3.693246 33 H 7.415752 7.306758 2.672511 4.961343 4.648542 34 H 2.935000 2.589070 4.469953 2.438556 2.763218 35 H 6.161324 2.685848 4.499675 6.011726 6.319822 36 H 3.746357 5.606572 3.097213 3.329708 4.066619 37 H 2.445289 6.537960 8.108809 5.261946 6.110270 38 H 4.423423 8.101349 9.425847 7.190319 8.107815 39 H 6.776777 9.935895 11.167068 9.469449 10.413581 40 H 7.129246 9.155712 9.016898 9.036733 9.975722 41 H 4.920660 7.095801 6.719842 6.584386 7.511641 42 H 5.275676 6.510886 2.259383 3.356463 3.551139 43 H 4.719972 6.963453 3.799549 2.589455 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618919 6.142593 0.000000 10 N 15.688866 14.233521 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192209 14.598071 13 C 3.609480 2.431648 1.454621 4.895384 12.339111 14 C 4.488137 2.870347 2.438682 3.775505 11.377075 15 C 4.924406 3.711817 3.270465 3.608102 10.991677 16 C 5.565828 4.207822 4.201848 4.021682 11.134756 17 C 6.147574 5.150022 5.129411 4.815617 11.372501 18 C 6.398118 5.809579 5.488329 5.079281 11.233201 19 C 5.606512 5.273220 4.685768 5.041360 11.463918 20 C 4.703043 4.188579 3.472964 4.541481 11.511487 21 C 5.780637 4.331203 3.757641 2.409539 9.954888 22 C 7.087867 5.393827 5.042955 1.300279 8.874970 23 C 9.193834 7.252278 7.176967 2.307884 7.766437 24 C 9.304452 7.564460 7.249337 1.377683 6.863678 25 C 10.632736 8.976958 8.576167 2.459519 5.388706 26 C 11.809122 10.034560 9.738482 3.740805 4.831560 27 C 13.044712 11.337142 10.974267 4.879434 3.508943 28 C 13.219844 11.685832 11.179298 5.072689 2.596043 29 C 12.190249 10.801960 10.192245 4.226143 3.509796 30 C 10.861614 9.427694 8.851504 2.840424 4.833351 31 C 14.582155 13.094842 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129239 7.332002 14.510177 34 H 5.894995 4.214726 4.477260 4.116576 11.220703 35 H 7.441437 6.893988 6.567410 5.477798 10.938709 36 H 6.024827 4.877571 4.033136 2.565618 9.716586 37 H 10.052837 8.029279 8.069305 3.351046 7.730369 38 H 11.846874 9.943945 9.783188 4.094966 5.635285 39 H 13.955642 12.176026 11.877787 5.845012 3.487529 40 H 12.512570 11.281428 10.571945 4.860839 3.489038 41 H 10.084629 8.801810 8.125702 2.466595 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125113 43 H 4.147166 2.791329 2.085828 5.110490 12.428371 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621131 1.516426 0.000000 15 C 4.647903 4.124066 2.680293 1.557453 0.000000 16 C 5.049912 5.058961 3.892550 2.586948 1.483311 17 C 5.760106 5.748448 4.984271 3.820740 2.455871 18 C 6.313648 5.870172 5.296403 4.363824 2.818295 19 C 5.746442 4.919455 4.477553 3.860361 2.418093 20 C 4.810173 3.856832 3.151131 2.664017 1.473462 21 C 5.480398 4.792418 2.596563 1.471149 1.575847 22 C 6.615745 6.176489 3.879456 2.616818 2.673011 23 C 8.507636 8.405158 6.081000 4.784747 4.870117 24 C 8.801963 8.378537 6.031585 4.829487 4.729146 25 C 10.202450 9.648819 7.308521 6.184285 5.972968 26 C 11.285509 10.869165 8.485103 7.328247 7.194299 27 C 12.578947 12.061826 9.689605 8.579903 8.373462 28 C 12.890046 12.166691 9.868008 8.845866 8.517309 29 C 11.963997 11.098971 8.885351 7.934002 7.524288 30 C 10.598086 9.794290 7.557697 6.563159 6.189219 31 C 14.290102 13.506024 11.229965 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878590 5.415052 33 H 3.151653 1.080343 2.873779 4.066947 4.436014 34 H 5.147542 5.493081 4.171405 2.767515 2.225507 35 H 7.380578 6.918972 6.322497 5.350971 3.796151 36 H 5.950125 4.885927 2.759039 2.183465 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842019 38 H 11.210367 10.981388 8.581483 7.379694 7.365472 39 H 13.431308 13.001467 10.604250 9.474261 9.314103 40 H 12.396161 11.381506 9.273449 8.418419 7.926506 41 H 9.922811 8.983640 6.847483 5.938805 5.480171 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092063 4.135611 4.650921 4.581426 3.877634 23 C 4.717874 5.570413 6.309120 6.613156 6.136978 24 C 4.832086 5.572789 6.002655 6.183073 5.778277 25 C 6.092421 6.659709 6.901209 7.105749 6.848085 26 C 7.170095 7.726143 8.081717 8.394984 8.155449 27 C 8.378349 8.831587 9.054297 9.368291 9.219866 28 C 8.653524 9.007896 9.004715 9.229048 9.165633 29 C 7.795552 8.123126 7.972053 8.082824 8.033423 30 C 6.481376 6.907541 6.852155 6.937580 6.791329 31 C 10.020875 10.304058 10.217790 10.446456 10.450539 32 H 5.575785 6.209419 6.889925 6.476503 5.649835 33 H 5.543329 6.148785 6.025355 4.906035 3.891015 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370383 3.695235 2.727876 37 H 5.536808 6.331523 7.160074 7.571318 7.140293 38 H 7.223364 7.854081 8.393072 8.769654 8.466652 39 H 9.243783 9.698679 9.993619 10.365050 10.216822 40 H 8.290495 8.529844 8.197558 8.226334 8.252816 41 H 5.926659 6.327064 6.120539 6.070864 5.926292 42 H 4.311575 5.250157 5.265749 4.247096 2.947454 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721842 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230831 32 H 6.307777 7.332212 9.053351 9.470002 10.900773 33 H 5.003438 6.454748 8.788992 8.599177 9.773289 34 H 2.963985 3.065763 4.268612 4.684815 6.032761 35 H 4.862156 5.264423 6.676027 6.282079 6.995319 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292935 4.840250 2.722845 2.734353 2.162112 39 H 8.228064 6.868843 5.068352 4.654512 3.406394 40 H 6.951571 6.156446 5.896750 4.634855 3.406445 41 H 4.471009 3.733546 4.038670 2.675805 2.146680 42 H 2.751550 4.143828 6.478743 6.199404 7.343640 43 H 3.082649 4.110009 6.087919 6.127010 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627511 12.754989 11.378655 33 H 11.051227 12.174175 12.159948 11.019247 9.770190 34 H 6.964213 8.243509 8.690982 7.976415 6.645846 35 H 8.124503 8.980944 8.850528 7.836030 6.842585 36 H 6.262159 7.326720 7.310500 6.225616 4.935252 37 H 2.912493 4.246261 5.282273 5.310436 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602006 9.716920 9.742163 8.658657 7.391400 43 H 8.490025 9.705105 9.958722 9.056286 7.743276 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088231 5.542228 6.116196 0.000000 35 H 9.977878 7.926785 7.016518 4.185971 0.000000 36 H 8.629797 6.874839 4.862095 3.974841 5.106800 37 H 6.624617 9.746138 9.766716 4.959506 7.468621 38 H 4.587105 11.773280 11.261069 6.856935 8.500049 39 H 2.673357 14.056236 13.152371 9.028197 9.903583 40 H 2.673816 13.231932 11.204447 8.591783 7.996009 41 H 4.601124 10.751184 8.889221 6.242717 6.149324 42 H 11.050381 5.193886 2.567922 4.796740 6.233326 43 H 11.319858 4.805311 3.522061 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611040 2.251689 0.000000 39 H 8.325658 4.699124 2.460952 0.000000 40 H 6.548779 6.332363 4.958549 4.300514 0.000000 41 H 4.133227 4.785238 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829324 10.683387 8.927347 43 H 3.234456 6.967944 8.516881 10.571790 9.498310 41 42 43 41 H 0.000000 42 H 6.577021 0.000000 43 H 7.120523 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489379724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000019 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2928 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2490 1748. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000000213 -0.000000817 2 9 -0.000000281 0.000000637 0.000000399 3 9 -0.000000563 0.000001426 0.000000615 4 8 0.000000226 0.000000948 -0.000000828 5 1 0.000000080 0.000001295 -0.000000914 6 7 -0.000000431 0.000002734 -0.000000344 7 7 -0.000000040 0.000002016 -0.000000813 8 7 -0.000000338 0.000001930 -0.000000372 9 7 0.000000154 -0.000000618 -0.000000082 10 7 0.000000491 -0.000003653 0.000000904 11 6 -0.000000329 0.000002550 -0.000000650 12 6 -0.000000432 0.000002241 -0.000000201 13 6 -0.000000172 0.000001337 -0.000000425 14 6 -0.000000077 0.000000778 -0.000000340 15 6 -0.000000135 0.000000901 0.000000253 16 6 -0.000000221 0.000000752 0.000000071 17 6 -0.000000406 0.000000637 0.000000473 18 6 -0.000000499 0.000000808 0.000000984 19 6 -0.000000686 0.000000861 0.000001010 20 6 -0.000000569 0.000001020 0.000000632 21 6 -0.000000033 0.000000397 -0.000000209 22 6 0.000000138 -0.000000121 -0.000000192 23 6 0.000000509 -0.000000949 -0.000000719 24 6 0.000000335 -0.000001055 -0.000000216 25 6 0.000000336 -0.000001596 0.000000011 26 6 0.000000585 -0.000002087 -0.000000263 27 6 0.000000600 -0.000002588 0.000000013 28 6 0.000000420 -0.000002688 0.000000454 29 6 0.000000188 -0.000002162 0.000000693 30 6 0.000000140 -0.000001684 0.000000459 31 6 0.000000335 -0.000003139 0.000000744 32 1 -0.000000218 0.000002763 -0.000000912 33 1 -0.000000570 0.000002329 0.000000163 34 1 -0.000000021 0.000000589 -0.000000302 35 1 -0.000000661 0.000000430 0.000001279 36 1 -0.000000136 0.000000304 0.000000197 37 1 0.000000661 -0.000001189 -0.000000898 38 1 0.000000745 -0.000002033 -0.000000616 39 1 0.000000776 -0.000002950 -0.000000202 40 1 0.000000035 -0.000002240 0.000001093 41 1 0.000000002 -0.000001312 0.000000653 42 1 -0.000000304 0.000001311 -0.000000046 43 1 0.000000056 0.000001282 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000041 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 88 DE= -9.09D-13 DEPred=-1.51D-11 R= 6.03D-02 Trust test= 6.03D-02 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00220 0.00391 0.00912 0.01038 Eigenvalues --- 0.01275 0.01549 0.01636 0.01692 0.01818 Eigenvalues --- 0.01859 0.01882 0.01967 0.02046 0.02068 Eigenvalues --- 0.02116 0.02145 0.02155 0.02184 0.02199 Eigenvalues --- 0.02209 0.02259 0.02266 0.02331 0.02453 Eigenvalues --- 0.02497 0.02547 0.02586 0.02636 0.02985 Eigenvalues --- 0.03412 0.03575 0.04250 0.05258 0.05673 Eigenvalues --- 0.05979 0.06379 0.06646 0.07425 0.08098 Eigenvalues --- 0.08430 0.09156 0.09898 0.10494 0.12633 Eigenvalues --- 0.13648 0.14855 0.15716 0.15886 0.15980 Eigenvalues --- 0.15993 0.16003 0.16011 0.16021 0.16159 Eigenvalues --- 0.16607 0.16949 0.18078 0.20843 0.21006 Eigenvalues --- 0.21999 0.22526 0.22892 0.23067 0.23739 Eigenvalues --- 0.23919 0.24260 0.24553 0.24848 0.24985 Eigenvalues --- 0.25199 0.25791 0.26245 0.27372 0.28565 Eigenvalues --- 0.29797 0.30238 0.30983 0.31574 0.33084 Eigenvalues --- 0.33295 0.33806 0.34372 0.34808 0.35021 Eigenvalues --- 0.35061 0.35188 0.35304 0.35399 0.35434 Eigenvalues --- 0.35446 0.35512 0.35645 0.35727 0.36016 Eigenvalues --- 0.36094 0.36327 0.37760 0.40380 0.42339 Eigenvalues --- 0.42519 0.44146 0.45366 0.45816 0.46359 Eigenvalues --- 0.46558 0.47837 0.48950 0.49105 0.49608 Eigenvalues --- 0.51054 0.51568 0.51904 0.52419 0.53436 Eigenvalues --- 0.54974 0.55638 0.56967 0.58761 0.61998 Eigenvalues --- 0.64901 0.67403 1.29883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.91055306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91685264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.222292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606783 5.318293 7.278260 2 9 0 -1.117585 7.949387 3.829977 3 9 0 3.886703 9.618556 3.858105 4 8 0 3.104076 5.630774 4.900758 5 1 0 3.259482 5.388351 3.966184 6 7 0 5.281289 7.428685 0.957506 7 7 0 4.376832 6.028876 2.470989 8 7 0 4.959892 7.077837 3.090282 9 7 0 2.045514 7.545530 8.477218 10 7 0 -0.362029 9.394095 15.463739 11 6 0 4.592483 6.285990 1.193342 12 6 0 5.490440 7.901344 2.173746 13 6 0 4.932927 7.176713 4.541288 14 6 0 3.528674 6.933774 5.059555 15 6 0 2.414494 8.012843 4.918580 16 6 0 1.056028 7.523341 4.579213 17 6 0 0.112345 8.380451 4.146388 18 6 0 0.347016 9.811582 4.260656 19 6 0 1.636157 10.187603 4.203189 20 6 0 2.660904 9.352329 4.356308 21 6 0 3.059329 7.586276 6.291722 22 6 0 2.276044 6.926770 7.357076 23 6 0 0.975887 5.536131 8.857406 24 6 0 1.308863 6.770034 9.345529 25 6 0 0.949578 7.317672 10.667250 26 6 0 0.334674 6.521051 11.642196 27 6 0 -0.006338 7.050510 12.876506 28 6 0 0.270981 8.394672 13.152918 29 6 0 0.890027 9.199504 12.190642 30 6 0 1.225392 8.659676 10.957964 31 6 0 -0.079664 8.948455 14.433035 32 1 0 4.240176 5.626627 0.413504 33 1 0 6.002659 8.815440 2.436806 34 1 0 0.824393 6.471857 4.695371 35 1 0 -0.477007 10.448612 4.576512 36 1 0 3.686034 8.378496 6.689136 37 1 0 0.399256 4.753556 9.328234 38 1 0 0.126007 5.475422 11.443507 39 1 0 -0.481355 6.430850 13.628584 40 1 0 1.103061 10.239287 12.412092 41 1 0 1.704605 9.273162 10.204406 42 1 0 5.314110 8.155699 4.821100 43 1 0 5.575862 6.399889 4.964221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122059 0.000000 3 F 5.948761 5.275397 0.000000 4 O 2.827021 4.934061 4.195478 0.000000 5 H 3.702184 5.073083 4.277817 0.977930 0.000000 6 N 7.609710 7.033335 3.892798 4.849946 4.159665 7 N 5.593564 5.976941 3.879448 2.771673 1.973412 8 N 5.646104 6.184049 2.862959 2.969152 2.552051 9 N 2.567210 5.636058 5.387358 4.192602 5.145539 10 N 9.353632 11.747445 12.360941 11.736824 12.702562 11 C 6.846684 6.505660 4.324937 4.048407 3.204888 12 C 6.914550 6.812591 2.890995 4.276308 3.808562 13 C 4.691266 6.140984 2.742977 2.421537 2.515830 14 C 3.350537 4.912337 2.963059 1.379604 1.912134 15 C 3.671660 3.696575 2.422874 2.479938 2.917022 16 C 3.528516 2.338260 3.594808 2.807081 3.128770 17 C 4.628043 1.341141 3.982686 4.132826 4.346218 18 C 5.557211 2.407968 3.567729 5.048789 5.304163 19 C 5.759089 3.568191 2.346882 4.837983 5.071901 20 C 5.091406 4.064757 1.349692 3.787189 4.027855 21 C 2.868256 4.861959 3.276767 2.400161 3.206098 22 C 1.743937 5.000289 4.699227 2.898058 3.851238 23 C 1.714405 5.956633 7.080399 4.493686 5.400064 24 C 2.543601 6.140020 6.698594 4.927138 5.886536 25 C 3.989321 7.170811 7.764357 6.382783 7.345898 26 C 4.702002 8.073411 9.099644 7.342286 8.292084 27 C 6.078082 9.158741 10.152940 8.677723 9.634427 28 C 6.764620 9.436293 10.048129 9.152252 10.117568 29 C 6.301510 8.688730 8.864923 8.413100 9.369147 30 C 4.985029 7.536727 7.642645 7.028047 7.982736 31 C 8.198352 10.700479 11.314161 10.583360 11.548991 32 H 7.358988 6.765582 5.284479 4.628843 3.693247 33 H 7.415757 7.306767 2.672518 4.961345 4.648544 34 H 2.934989 2.589069 4.469952 2.438557 2.763215 35 H 6.161315 2.685848 4.499675 6.011727 6.319818 36 H 3.746358 5.606575 3.097217 3.329707 4.066618 37 H 2.445289 6.537964 8.108811 5.261949 6.110272 38 H 4.423423 8.101412 9.425854 7.190313 8.107811 39 H 6.776777 9.935967 11.167079 9.469445 10.413579 40 H 7.129245 9.155742 9.016910 9.036736 9.975725 41 H 4.920658 7.095808 6.719850 6.584390 7.511645 42 H 5.275678 6.510882 2.259380 3.356462 3.551140 43 H 4.719981 6.963453 3.799548 2.589457 2.717518 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618918 6.142590 0.000000 10 N 15.688871 14.233519 13.667126 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422443 12 C 1.321511 2.198775 1.341523 7.192210 14.598069 13 C 3.609480 2.431648 1.454621 4.895378 12.339095 14 C 4.488140 2.870346 2.438682 3.775504 11.377073 15 C 4.924414 3.711819 3.270467 3.608107 10.991694 16 C 5.565838 4.207824 4.201850 4.021694 11.134788 17 C 6.147585 5.150021 5.129412 4.815634 11.372553 18 C 6.398128 5.809578 5.488329 5.079300 11.233259 19 C 5.606520 5.273218 4.685768 5.041374 11.463961 20 C 4.703050 4.188578 3.472964 4.541490 11.511511 21 C 5.780640 4.331202 3.757641 2.409539 9.954888 22 C 7.087871 5.393828 5.042955 1.300279 8.874971 23 C 9.193839 7.252279 7.176968 2.307884 7.766437 24 C 9.304457 7.564460 7.249335 1.377683 6.863678 25 C 10.632741 8.976958 8.576163 2.459519 5.388706 26 C 11.809124 10.034557 9.738474 3.740804 4.831560 27 C 13.044714 11.337138 10.974259 4.879433 3.508943 28 C 13.219849 11.685830 11.179292 5.072689 2.596043 29 C 12.190256 10.801961 10.192243 4.226144 3.509797 30 C 10.861620 9.427695 8.851504 2.840426 4.833351 31 C 14.582160 13.094841 12.552066 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182821 33 H 2.152160 3.226364 2.129239 7.332002 14.510172 34 H 5.895004 4.214728 4.477262 4.116586 11.220732 35 H 7.441447 6.893987 6.567410 5.477820 10.938782 36 H 6.024829 4.877570 4.033135 2.565615 9.716579 37 H 10.052843 8.029282 8.069307 3.351046 7.730368 38 H 11.846873 9.943939 9.783177 4.094963 5.635286 39 H 13.955642 12.176021 11.877775 5.845010 3.487529 40 H 12.512578 11.281431 10.571946 4.860841 3.489038 41 H 10.084638 8.801814 8.125706 2.466598 5.652096 42 H 3.931538 3.305283 2.069538 4.941986 12.125095 43 H 4.147163 2.791331 2.085828 5.110480 12.428343 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061886 3.621133 1.516426 0.000000 15 C 4.647908 4.124074 2.680292 1.557453 0.000000 16 C 5.049919 5.058969 3.892549 2.586948 1.483312 17 C 5.760111 5.748457 4.984270 3.820740 2.455872 18 C 6.313653 5.870180 5.296402 4.363825 2.818296 19 C 5.746445 4.919463 4.477552 3.860361 2.418093 20 C 4.810176 3.856840 3.151129 2.664018 1.473462 21 C 5.480400 4.792420 2.596561 1.471149 1.575846 22 C 6.615747 6.176492 3.879454 2.616818 2.673011 23 C 8.507640 8.405161 6.080999 4.784747 4.870118 24 C 8.801966 8.378539 6.031580 4.829487 4.729151 25 C 10.202454 9.648819 7.308512 6.184283 5.972977 26 C 11.285510 10.869161 8.485088 7.328243 7.194311 27 C 12.578949 12.061822 9.689588 8.579899 8.373476 28 C 12.890050 12.166690 9.867996 8.845864 8.517322 29 C 11.964003 11.098974 8.885344 7.934003 7.524298 30 C 10.598091 9.794293 7.557693 6.563161 6.189226 31 C 14.290107 13.506023 11.229950 10.244080 9.880337 32 H 1.080290 3.136232 4.463326 4.878592 5.415057 33 H 3.151653 1.080343 2.873778 4.066950 4.436022 34 H 5.147549 5.493088 4.171405 2.767514 2.225507 35 H 7.380583 6.918980 6.322496 5.350972 3.796151 36 H 5.950125 4.885929 2.759036 2.183465 2.210291 37 H 9.279438 9.328205 7.024294 5.724354 5.842019 38 H 11.210367 10.981380 8.581463 7.379687 7.365485 39 H 13.431309 13.001461 10.604230 9.474256 9.314119 40 H 12.396168 11.381511 9.273445 8.418421 7.926515 41 H 9.922818 8.983648 6.847486 5.938809 5.480174 42 H 4.144537 2.665384 1.087203 2.176635 2.904768 43 H 3.898658 3.169923 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650191 22 C 3.092064 4.135614 4.650926 4.581430 3.877636 23 C 4.717877 5.570418 6.309126 6.613160 6.136981 24 C 4.832097 5.572806 6.002674 6.183087 5.778285 25 C 6.092440 6.659738 6.901240 7.105771 6.848098 26 C 7.170123 7.726186 8.081762 8.395016 8.155467 27 C 8.378380 8.831636 9.054349 9.368328 9.219887 28 C 8.653550 9.007939 9.004762 9.229083 9.165652 29 C 7.795571 8.123156 7.972087 8.082850 8.033439 30 C 6.481389 6.907562 6.852179 6.937599 6.791341 31 C 10.020905 10.304106 10.217844 10.446496 10.450562 32 H 5.575792 6.209425 6.889929 6.476506 5.649838 33 H 5.543338 6.148795 6.025365 4.906046 3.891024 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385981 4.370388 3.695240 2.727880 37 H 5.536809 6.331526 7.160077 7.571320 7.140295 38 H 7.223396 7.854129 8.393121 8.769687 8.466670 39 H 9.243819 9.698736 9.993679 10.365092 10.216845 40 H 8.290511 8.529869 8.197587 8.226358 8.252831 41 H 5.926662 6.327070 6.120548 6.070873 5.926299 42 H 4.311571 5.250152 5.265744 4.247091 2.947449 43 H 4.673251 5.868687 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098034 4.721840 3.022627 2.507133 1.401153 27 C 7.283182 5.974000 4.405823 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518127 4.953598 3.764627 2.421892 30 C 5.127312 4.131976 3.772417 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230831 32 H 6.307779 7.332216 9.053356 9.470007 10.900779 33 H 5.003440 6.454750 8.788994 8.599178 9.773288 34 H 2.963984 3.065764 4.268614 4.684825 6.032778 35 H 4.862159 5.264428 6.676034 6.282101 6.995357 36 H 1.085500 2.131133 4.486127 3.910820 4.943575 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292931 4.840247 2.722848 2.734353 2.162112 39 H 8.228061 6.868842 5.068354 4.654513 3.406394 40 H 6.951574 6.156447 5.896748 4.634855 3.406445 41 H 4.471013 3.733548 4.038668 2.675805 2.146679 42 H 2.751546 4.143825 6.478740 6.199397 7.343630 43 H 3.082647 4.110007 6.087917 6.127001 7.400633 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922100 13.243366 13.627518 12.754996 11.378662 33 H 11.051221 12.174168 12.159944 11.019248 9.770193 34 H 6.964239 8.243538 8.691006 7.976431 6.645858 35 H 8.124559 8.981009 8.850588 7.836073 6.842616 36 H 6.262150 7.326712 7.310494 6.225615 4.935252 37 H 2.912496 4.246262 5.282272 5.310432 4.312343 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601988 9.716901 9.742148 8.658648 7.391393 43 H 8.489999 9.705077 9.958699 9.056272 7.743267 31 32 33 34 35 31 C 0.000000 32 H 15.041370 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088258 5.542235 6.116203 0.000000 35 H 9.977945 7.926790 7.016529 4.185971 0.000000 36 H 8.629791 6.874840 4.862097 3.974842 5.106807 37 H 6.624616 9.746144 9.766719 4.959508 7.468626 38 H 4.587106 11.773284 11.261058 6.856965 8.500110 39 H 2.673356 14.056243 13.152361 9.028231 9.903658 40 H 2.673816 13.231940 11.204452 8.591797 7.996046 41 H 4.601125 10.751191 8.889229 6.242720 6.149334 42 H 11.050364 5.193886 2.567921 4.796737 6.233322 43 H 11.319832 4.805311 3.522055 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611027 2.251697 0.000000 39 H 8.325647 4.699128 2.460953 0.000000 40 H 6.548780 6.332359 4.958549 4.300514 0.000000 41 H 4.133232 4.785233 4.295367 4.958039 2.483774 42 H 2.487936 7.486295 8.829302 10.683364 8.927341 43 H 3.234450 6.967946 8.516849 10.571756 9.498300 41 42 43 41 H 0.000000 42 H 6.577022 0.000000 43 H 7.120524 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267950 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5480806031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000043 0.000025 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1681 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2933 1775. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000499 -0.000000251 -0.000000774 2 9 -0.000000273 0.000000639 0.000000460 3 9 -0.000000555 0.000001401 0.000000625 4 8 -0.000000031 0.000000880 -0.000000743 5 1 0.000000176 0.000001250 -0.000000959 6 7 -0.000000590 0.000002785 -0.000000419 7 7 -0.000000115 0.000002112 -0.000000638 8 7 -0.000000129 0.000001695 -0.000000548 9 7 0.000000126 -0.000000551 0.000000082 10 7 0.000000321 -0.000003557 0.000000895 11 6 -0.000000210 0.000002527 -0.000000716 12 6 -0.000000520 0.000002405 -0.000000010 13 6 -0.000000074 0.000001322 -0.000000426 14 6 0.000000096 0.000001074 -0.000000414 15 6 -0.000000305 0.000000657 0.000000032 16 6 -0.000000143 0.000000616 0.000000037 17 6 -0.000000450 0.000000974 0.000000407 18 6 -0.000000658 0.000000529 0.000001025 19 6 -0.000000620 0.000000891 0.000001079 20 6 -0.000000501 0.000001175 0.000000566 21 6 -0.000000118 0.000000354 0.000000063 22 6 0.000000167 -0.000000199 -0.000000313 23 6 0.000000452 -0.000000950 -0.000000582 24 6 0.000000360 -0.000001085 -0.000000336 25 6 0.000000402 -0.000001636 -0.000000023 26 6 0.000000474 -0.000002103 -0.000000103 27 6 0.000000583 -0.000002470 -0.000000054 28 6 0.000000334 -0.000002542 0.000000609 29 6 0.000000136 -0.000002322 0.000000859 30 6 0.000000259 -0.000001531 0.000000561 31 6 0.000000624 -0.000003386 0.000000351 32 1 -0.000000257 0.000002798 -0.000000924 33 1 -0.000000570 0.000002275 0.000000081 34 1 -0.000000002 0.000000597 -0.000000299 35 1 -0.000000622 0.000000463 0.000001320 36 1 -0.000000167 0.000000364 0.000000131 37 1 0.000000666 -0.000001193 -0.000000950 38 1 0.000000669 -0.000002025 -0.000000654 39 1 0.000000708 -0.000002947 -0.000000279 40 1 0.000000074 -0.000002257 0.000001054 41 1 0.000000042 -0.000001327 0.000000704 42 1 -0.000000207 0.000001253 -0.000000056 43 1 -0.000000054 0.000001298 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000096 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 89 DE= -3.18D-12 DEPred=-1.22D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00137 0.00204 0.00387 0.00935 0.01053 Eigenvalues --- 0.01278 0.01556 0.01643 0.01701 0.01816 Eigenvalues --- 0.01871 0.01890 0.01966 0.02038 0.02070 Eigenvalues --- 0.02116 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02209 0.02260 0.02271 0.02329 0.02450 Eigenvalues --- 0.02499 0.02548 0.02588 0.02637 0.02983 Eigenvalues --- 0.03277 0.03547 0.04245 0.05239 0.05682 Eigenvalues --- 0.05979 0.06405 0.06650 0.07507 0.08101 Eigenvalues --- 0.08447 0.09161 0.10037 0.10617 0.12700 Eigenvalues --- 0.13644 0.14919 0.15730 0.15888 0.15981 Eigenvalues --- 0.15998 0.16004 0.16012 0.16028 0.16156 Eigenvalues --- 0.16589 0.16986 0.18142 0.20910 0.20998 Eigenvalues --- 0.21996 0.22584 0.22896 0.23066 0.23747 Eigenvalues --- 0.23904 0.24266 0.24551 0.24867 0.24985 Eigenvalues --- 0.25190 0.25835 0.26282 0.27374 0.28660 Eigenvalues --- 0.29654 0.30210 0.31079 0.31583 0.33072 Eigenvalues --- 0.33275 0.33622 0.34376 0.34814 0.35016 Eigenvalues --- 0.35057 0.35188 0.35301 0.35401 0.35439 Eigenvalues --- 0.35447 0.35519 0.35616 0.35729 0.35985 Eigenvalues --- 0.36099 0.36333 0.37718 0.40524 0.42451 Eigenvalues --- 0.42521 0.44050 0.45414 0.45810 0.46404 Eigenvalues --- 0.46601 0.47829 0.48943 0.49319 0.49524 Eigenvalues --- 0.50966 0.51730 0.51924 0.52418 0.53535 Eigenvalues --- 0.54931 0.55663 0.56979 0.58767 0.62011 Eigenvalues --- 0.64918 0.67412 1.29924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.21688723D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33072 0.66928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 2.45717 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0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.735412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606808 5.318284 7.278268 2 9 0 -1.117585 7.949384 3.829998 3 9 0 3.886702 9.618558 3.858108 4 8 0 3.104084 5.630773 4.900758 5 1 0 3.259490 5.388348 3.966185 6 7 0 5.281265 7.428693 0.957496 7 7 0 4.376832 6.028874 2.470984 8 7 0 4.959889 7.077839 3.090275 9 7 0 2.045524 7.545526 8.477220 10 7 0 -0.362060 9.394108 15.463722 11 6 0 4.592471 6.285991 1.193336 12 6 0 5.490422 7.901352 2.173736 13 6 0 4.932932 7.176713 4.541281 14 6 0 3.528681 6.933774 5.059554 15 6 0 2.414499 8.012840 4.918584 16 6 0 1.056032 7.523338 4.579222 17 6 0 0.112346 8.380449 4.146404 18 6 0 0.347016 9.811579 4.260676 19 6 0 1.636156 10.187602 4.203203 20 6 0 2.660905 9.352328 4.356315 21 6 0 3.059339 7.586273 6.291724 22 6 0 2.276059 6.926765 7.357080 23 6 0 0.975908 5.536123 8.857412 24 6 0 1.308876 6.770029 9.345531 25 6 0 0.949582 7.317670 10.667249 26 6 0 0.334654 6.521057 11.642186 27 6 0 -0.006366 7.050520 12.876492 28 6 0 0.270969 8.394678 13.152910 29 6 0 0.890039 9.199501 12.190643 30 6 0 1.225413 8.659670 10.957969 31 6 0 -0.079686 8.948465 14.433022 32 1 0 4.240162 5.626627 0.413500 33 1 0 6.002637 8.815451 2.436792 34 1 0 0.824399 6.471853 4.695379 35 1 0 -0.477006 10.448608 4.576538 36 1 0 3.686044 8.378495 6.689136 37 1 0 0.399282 4.753544 9.328241 38 1 0 0.125971 5.475432 11.443492 39 1 0 -0.481403 6.430866 13.628563 40 1 0 1.103086 10.239281 12.412097 41 1 0 1.704644 9.273150 10.204418 42 1 0 5.314117 8.155699 4.821092 43 1 0 5.575868 6.399888 4.964210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702184 5.073090 4.277820 0.977930 0.000000 6 N 7.609705 7.033326 3.892796 4.849943 4.159662 7 N 5.593563 5.976947 3.879455 2.771674 1.973411 8 N 5.646102 6.184050 2.862962 2.969152 2.552048 9 N 2.567210 5.636047 5.387355 4.192602 5.145539 10 N 9.353632 11.747407 12.360932 11.736825 12.702563 11 C 6.846681 6.505659 4.324941 4.048405 3.204885 12 C 6.914546 6.812582 2.890990 4.276306 3.808558 13 C 4.691264 6.140985 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671663 3.696574 2.422874 2.479937 2.917024 16 C 3.528522 2.338260 3.594808 2.807081 3.128774 17 C 4.628049 1.341141 3.982686 4.132827 4.346223 18 C 5.557215 2.407968 3.567730 5.048788 5.304168 19 C 5.759092 3.568191 2.346883 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000287 4.699226 2.898057 3.851238 23 C 1.714405 5.956629 7.080398 4.493685 5.400064 24 C 2.543601 6.140008 6.698590 4.927138 5.886536 25 C 3.989321 7.170791 7.764352 6.382783 7.345898 26 C 4.702002 8.073375 9.099639 7.342288 8.292086 27 C 6.078082 9.158701 10.152933 8.677725 9.634428 28 C 6.764620 9.436262 10.048122 9.152252 10.117568 29 C 6.301510 8.688712 8.864916 8.413099 9.369146 30 C 4.985030 7.536717 7.642640 7.028045 7.982735 31 C 8.198352 10.700444 11.314153 10.583360 11.548991 32 H 7.358986 6.765583 5.284484 4.628842 3.693246 33 H 7.415752 7.306754 2.672508 4.961342 4.648541 34 H 2.934996 2.589070 4.469952 2.438557 2.763219 35 H 6.161319 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606573 3.097214 3.329707 4.066619 37 H 2.445289 6.537962 8.108810 5.261947 6.110271 38 H 4.423423 8.101368 9.425850 7.190317 8.107815 39 H 6.776777 9.935919 11.167072 9.469447 10.413581 40 H 7.129246 9.155731 9.016903 9.036733 9.975723 41 H 4.920659 7.095812 6.719846 6.584386 7.511643 42 H 5.275677 6.510884 2.259382 3.356463 3.551138 43 H 4.719976 6.963453 3.799549 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618920 6.142592 0.000000 10 N 15.688867 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895382 12.339104 14 C 4.488137 2.870348 2.438682 3.775505 11.377074 15 C 4.924408 3.711821 3.270466 3.608104 10.991684 16 C 5.565829 4.207827 4.201849 4.021688 11.134770 17 C 6.147576 5.150027 5.129412 4.815624 11.372522 18 C 6.398121 5.809585 5.488330 5.079288 11.233223 19 C 5.606515 5.273225 4.685769 5.041365 11.463934 20 C 4.703045 4.188583 3.472966 4.541484 11.511496 21 C 5.780637 4.331204 3.757641 2.409539 9.954888 22 C 7.087868 5.393829 5.042955 1.300279 8.874970 23 C 9.193834 7.252279 7.176968 2.307884 7.766437 24 C 9.304453 7.564461 7.249336 1.377683 6.863678 25 C 10.632737 8.976959 8.576166 2.459519 5.388706 26 C 11.809122 10.034560 9.738480 3.740805 4.831560 27 C 13.044712 11.337142 10.974265 4.879434 3.508943 28 C 13.219845 11.685832 11.179296 5.072689 2.596043 29 C 12.190251 10.801961 10.192243 4.226143 3.509796 30 C 10.861615 9.427695 8.851503 2.840425 4.833351 31 C 14.582156 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182816 33 H 2.152160 3.226364 2.129239 7.332000 14.510173 34 H 5.894995 4.214730 4.477260 4.116581 11.220716 35 H 7.441440 6.893994 6.567411 5.477806 10.938737 36 H 6.024827 4.877572 4.033136 2.565617 9.716583 37 H 10.052838 8.029280 8.069306 3.351046 7.730369 38 H 11.846873 9.943944 9.783185 4.094966 5.635285 39 H 13.955641 12.176026 11.877783 5.845011 3.487529 40 H 12.512572 11.281430 10.571945 4.860839 3.489038 41 H 10.084632 8.801813 8.125702 2.466596 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125106 43 H 4.147165 2.791328 2.085828 5.110485 12.428359 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647907 4.124067 2.680293 1.557453 0.000000 16 C 5.049916 5.058961 3.892550 2.586948 1.483312 17 C 5.760111 5.748448 4.984271 3.820740 2.455872 18 C 6.313654 5.870172 5.296403 4.363824 2.818296 19 C 5.746447 4.919456 4.477553 3.860361 2.418093 20 C 4.810178 3.856833 3.151130 2.664017 1.473462 21 C 5.480400 4.792417 2.596563 1.471149 1.575846 22 C 6.615746 6.176489 3.879455 2.616818 2.673011 23 C 8.507637 8.405158 6.081000 4.784747 4.870117 24 C 8.801964 8.378537 6.031583 4.829487 4.729149 25 C 10.202452 9.648818 7.308517 6.184284 5.972972 26 C 11.285510 10.869163 8.485098 7.328246 7.194303 27 C 12.578948 12.061824 9.689599 8.579901 8.373467 28 C 12.890048 12.166689 9.868003 8.845866 8.517315 29 C 11.964000 11.098971 8.885347 7.934002 7.524293 30 C 10.598089 9.794289 7.557694 6.563159 6.189223 31 C 14.290105 13.506023 11.229959 10.244081 9.880328 32 H 1.080290 3.136232 4.463325 4.878592 5.415057 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147545 5.493080 4.171405 2.767515 2.225507 35 H 7.380584 6.918972 6.322497 5.350971 3.796151 36 H 5.950126 4.885927 2.759038 2.183465 2.210291 37 H 9.279434 9.328202 7.024294 5.724354 5.842019 38 H 11.210367 10.981385 8.581477 7.379693 7.365476 39 H 13.431308 13.001465 10.604244 9.474260 9.314109 40 H 12.396165 11.381506 9.273445 8.418419 7.926511 41 H 9.922815 8.983641 6.847482 5.938806 5.480175 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898657 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053867 3.626883 2.650190 22 C 3.092064 4.135612 4.650922 4.581427 3.877635 23 C 4.717876 5.570415 6.309122 6.613157 6.136979 24 C 4.832091 5.572796 6.002662 6.183078 5.778280 25 C 6.092430 6.659721 6.901221 7.105757 6.848090 26 C 7.170105 7.726157 8.081731 8.394994 8.155455 27 C 8.378361 8.831605 9.054315 9.368303 9.219873 28 C 8.653535 9.007914 9.004733 9.229061 9.165640 29 C 7.795563 8.123142 7.972069 8.082836 8.033431 30 C 6.481384 6.907553 6.852168 6.937589 6.791335 31 C 10.020888 10.304078 10.217811 10.446471 10.450548 32 H 5.575791 6.209426 6.889933 6.476510 5.649841 33 H 5.543326 6.148782 6.025352 4.906032 3.891013 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695236 2.727877 37 H 5.536809 6.331524 7.160074 7.571318 7.140294 38 H 7.223374 7.854095 8.393085 8.769663 8.466658 39 H 9.243796 9.698698 9.993638 10.365063 10.216830 40 H 8.290506 8.529859 8.197575 8.226346 8.252824 41 H 5.926665 6.327073 6.120549 6.070872 5.926297 42 H 4.311574 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307779 7.332214 9.053353 9.470005 10.900776 33 H 5.003437 6.454747 8.788991 8.599176 9.773287 34 H 2.963985 3.065765 4.268614 4.684820 6.032770 35 H 4.862156 5.264424 6.676028 6.282087 6.995334 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931602 3.482909 1.080095 2.212209 2.944574 38 H 6.292934 4.840249 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068352 4.654513 3.406394 40 H 6.951571 6.156446 5.896750 4.634855 3.406445 41 H 4.471009 3.733547 4.038670 2.675805 2.146680 42 H 2.751549 4.143828 6.478743 6.199402 7.343637 43 H 3.082648 4.110008 6.087918 6.127006 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922097 13.243362 13.627515 12.754993 11.378659 33 H 11.051224 12.174171 12.159944 11.019245 9.770189 34 H 6.964223 8.243521 8.690993 7.976425 6.645855 35 H 8.124520 8.980966 8.850551 7.836050 6.842601 36 H 6.262156 7.326718 7.310498 6.225614 4.935251 37 H 2.912494 4.246261 5.282273 5.310435 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602001 9.716914 9.742157 8.658652 7.391396 43 H 8.490016 9.705095 9.958712 9.056277 7.743269 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088243 5.542232 6.116193 0.000000 35 H 9.977904 7.926794 7.016515 4.185971 0.000000 36 H 8.629795 6.874841 4.862094 3.974842 5.106802 37 H 6.624617 9.746140 9.766716 4.959508 7.468622 38 H 4.587105 11.773282 11.261065 6.856944 8.500066 39 H 2.673357 14.056239 13.152367 9.028209 9.903607 40 H 2.673816 13.231937 11.204446 8.591793 7.996030 41 H 4.601124 10.751188 8.889220 6.242724 6.149336 42 H 11.050374 5.193886 2.567922 4.796739 6.233325 43 H 11.319847 4.805310 3.522061 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611037 2.251690 0.000000 39 H 8.325654 4.699125 2.460953 0.000000 40 H 6.548777 6.332362 4.958549 4.300514 0.000000 41 H 4.133226 4.785237 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829319 10.683381 8.927343 43 H 3.234453 6.967945 8.516872 10.571778 9.498302 41 42 43 41 H 0.000000 42 H 6.577019 0.000000 43 H 7.120519 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485498958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000028 -0.000017 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 730 586. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 -0.000000211 -0.000000838 2 9 -0.000000372 0.000000624 0.000000398 3 9 -0.000000580 0.000001430 0.000000608 4 8 0.000000189 0.000000918 -0.000000844 5 1 0.000000087 0.000001303 -0.000000877 6 7 -0.000000471 0.000002764 -0.000000239 7 7 -0.000000174 0.000001903 -0.000000803 8 7 -0.000000220 0.000001968 -0.000000430 9 7 0.000000133 -0.000000612 -0.000000021 10 7 0.000000444 -0.000003614 0.000000920 11 6 -0.000000264 0.000002589 -0.000000697 12 6 -0.000000409 0.000002314 -0.000000287 13 6 -0.000000151 0.000001354 -0.000000347 14 6 -0.000000119 0.000000817 -0.000000335 15 6 -0.000000266 0.000000850 0.000000167 16 6 -0.000000137 0.000000692 0.000000087 17 6 -0.000000309 0.000000588 0.000000505 18 6 -0.000000602 0.000000790 0.000000968 19 6 -0.000000579 0.000000959 0.000001005 20 6 -0.000000522 0.000000975 0.000000651 21 6 -0.000000064 0.000000387 -0.000000148 22 6 0.000000161 -0.000000169 -0.000000256 23 6 0.000000515 -0.000000918 -0.000000694 24 6 0.000000328 -0.000001025 -0.000000190 25 6 0.000000360 -0.000001603 -0.000000006 26 6 0.000000586 -0.000002070 -0.000000279 27 6 0.000000579 -0.000002585 -0.000000005 28 6 0.000000401 -0.000002639 0.000000474 29 6 0.000000191 -0.000002183 0.000000706 30 6 0.000000162 -0.000001697 0.000000483 31 6 0.000000398 -0.000003203 0.000000671 32 1 -0.000000232 0.000002777 -0.000000889 33 1 -0.000000587 0.000002271 0.000000149 34 1 -0.000000006 0.000000670 -0.000000314 35 1 -0.000000679 0.000000457 0.000001307 36 1 -0.000000149 0.000000313 0.000000178 37 1 0.000000657 -0.000001197 -0.000000906 38 1 0.000000727 -0.000002034 -0.000000621 39 1 0.000000756 -0.000002953 -0.000000209 40 1 0.000000039 -0.000002246 0.000001087 41 1 0.000000010 -0.000001314 0.000000670 42 1 -0.000000274 0.000001298 -0.000000057 43 1 0.000000049 0.000001264 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003614 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000018 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 90 DE= -1.68D-11 DEPred=-3.74D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00234 0.00320 0.00923 0.01044 Eigenvalues --- 0.01270 0.01552 0.01635 0.01694 0.01818 Eigenvalues --- 0.01864 0.01885 0.01964 0.02043 0.02069 Eigenvalues --- 0.02117 0.02145 0.02155 0.02184 0.02199 Eigenvalues --- 0.02209 0.02258 0.02268 0.02337 0.02450 Eigenvalues --- 0.02500 0.02549 0.02587 0.02633 0.02976 Eigenvalues --- 0.03313 0.03559 0.04251 0.05240 0.05678 Eigenvalues --- 0.05977 0.06387 0.06631 0.07447 0.08108 Eigenvalues --- 0.08434 0.09158 0.09979 0.10710 0.12637 Eigenvalues --- 0.13687 0.14939 0.15723 0.15884 0.15982 Eigenvalues --- 0.15999 0.16004 0.16011 0.16024 0.16157 Eigenvalues --- 0.16636 0.17011 0.18119 0.20888 0.21025 Eigenvalues --- 0.22000 0.22553 0.22897 0.23085 0.23747 Eigenvalues --- 0.23925 0.24258 0.24563 0.24857 0.24987 Eigenvalues --- 0.25203 0.25789 0.26260 0.27376 0.28619 Eigenvalues --- 0.29812 0.30357 0.31013 0.31578 0.33147 Eigenvalues --- 0.33313 0.33939 0.34373 0.34809 0.35024 Eigenvalues --- 0.35090 0.35187 0.35305 0.35401 0.35437 Eigenvalues --- 0.35448 0.35523 0.35702 0.35734 0.36058 Eigenvalues --- 0.36114 0.36351 0.37811 0.40391 0.42381 Eigenvalues --- 0.42521 0.44235 0.45383 0.45813 0.46378 Eigenvalues --- 0.46565 0.47845 0.49009 0.49114 0.49681 Eigenvalues --- 0.51002 0.51634 0.51909 0.52421 0.53468 Eigenvalues --- 0.54947 0.55683 0.56980 0.58781 0.62034 Eigenvalues --- 0.64927 0.67542 1.29926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.46093687D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95333 0.04667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 -0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 -0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 -0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 -0.00000 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1.79457 0.00000 -0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 -0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 -0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 -0.00000 0.00000 0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 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0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.096971D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606811 5.318283 7.278269 2 9 0 -1.117584 7.949384 3.830000 3 9 0 3.886704 9.618557 3.858110 4 8 0 3.104084 5.630772 4.900758 5 1 0 3.259488 5.388349 3.966184 6 7 0 5.281264 7.428695 0.957496 7 7 0 4.376828 6.028877 2.470982 8 7 0 4.959888 7.077839 3.090274 9 7 0 2.045525 7.545526 8.477220 10 7 0 -0.362064 9.394110 15.463720 11 6 0 4.592466 6.285995 1.193334 12 6 0 5.490424 7.901351 2.173736 13 6 0 4.932932 7.176711 4.541281 14 6 0 3.528682 6.933772 5.059554 15 6 0 2.414500 8.012840 4.918585 16 6 0 1.056032 7.523338 4.579224 17 6 0 0.112347 8.380448 4.146405 18 6 0 0.347018 9.811579 4.260675 19 6 0 1.636158 10.187601 4.203203 20 6 0 2.660906 9.352328 4.356316 21 6 0 3.059341 7.586272 6.291724 22 6 0 2.276061 6.926764 7.357081 23 6 0 0.975910 5.536122 8.857413 24 6 0 1.308877 6.770029 9.345532 25 6 0 0.949583 7.317670 10.667249 26 6 0 0.334655 6.521057 11.642186 27 6 0 -0.006366 7.050520 12.876492 28 6 0 0.270967 8.394678 13.152909 29 6 0 0.890037 9.199502 12.190642 30 6 0 1.225412 8.659671 10.957968 31 6 0 -0.079689 8.948466 14.433020 32 1 0 4.240155 5.626633 0.413498 33 1 0 6.002641 8.815449 2.436793 34 1 0 0.824399 6.471853 4.695382 35 1 0 -0.477005 10.448608 4.576536 36 1 0 3.686046 8.378494 6.689136 37 1 0 0.399285 4.753543 9.328242 38 1 0 0.125973 5.475432 11.443493 39 1 0 -0.481402 6.430866 13.628563 40 1 0 1.103082 10.239282 12.412095 41 1 0 1.704642 9.273150 10.204417 42 1 0 5.314118 8.155697 4.821093 43 1 0 5.575868 6.399886 4.964207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073087 4.277819 0.977930 0.000000 6 N 7.609706 7.033325 3.892795 4.849944 4.159663 7 N 5.593563 5.976942 3.879452 2.771674 1.973411 8 N 5.646102 6.184048 2.862960 2.969152 2.552049 9 N 2.567210 5.636046 5.387353 4.192602 5.145538 10 N 9.353632 11.747403 12.360930 11.736825 12.702562 11 C 6.846681 6.505655 4.324938 4.048406 3.204886 12 C 6.914547 6.812583 2.890991 4.276307 3.808560 13 C 4.691263 6.140985 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963058 1.379605 1.912134 15 C 3.671663 3.696574 2.422874 2.479937 2.917024 16 C 3.528522 2.338260 3.594809 2.807081 3.128772 17 C 4.628051 1.341141 3.982687 4.132826 4.346221 18 C 5.557217 2.407968 3.567730 5.048788 5.304166 19 C 5.759094 3.568192 2.346883 4.837983 5.071904 20 C 5.091409 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000288 4.699225 2.898057 3.851237 23 C 1.714405 5.956629 7.080397 4.493684 5.400063 24 C 2.543601 6.140007 6.698589 4.927137 5.886536 25 C 3.989321 7.170789 7.764350 6.382783 7.345898 26 C 4.702002 8.073374 9.099637 7.342288 8.292086 27 C 6.078082 9.158699 10.152931 8.677725 9.634428 28 C 6.764620 9.436259 10.048120 9.152252 10.117568 29 C 6.301510 8.688709 8.864914 8.413099 9.369146 30 C 4.985030 7.536714 7.642638 7.028046 7.982735 31 C 8.198352 10.700440 11.314151 10.583360 11.548991 32 H 7.358986 6.765577 5.284480 4.628842 3.693246 33 H 7.415753 7.306757 2.672511 4.961343 4.648542 34 H 2.934996 2.589070 4.469953 2.438556 2.763217 35 H 6.161322 2.685848 4.499675 6.011726 6.319821 36 H 3.746357 5.606573 3.097213 3.329707 4.066619 37 H 2.445289 6.537962 8.108809 5.261947 6.110270 38 H 4.423423 8.101367 9.425848 7.190317 8.107814 39 H 6.776777 9.935917 11.167071 9.469447 10.413581 40 H 7.129246 9.155727 9.016901 9.036734 9.975723 41 H 4.920659 7.095809 6.719844 6.584387 7.511642 42 H 5.275676 6.510885 2.259382 3.356463 3.551139 43 H 4.719975 6.963453 3.799548 2.589455 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618919 6.142592 0.000000 10 N 15.688867 14.233521 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422440 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895382 12.339106 14 C 4.488137 2.870347 2.438682 3.775505 11.377075 15 C 4.924408 3.711819 3.270466 3.608103 10.991683 16 C 5.565830 4.207824 4.201849 4.021686 11.134767 17 C 6.147575 5.150022 5.129411 4.815624 11.372519 18 C 6.398118 5.809579 5.488328 5.079289 11.233222 19 C 5.606512 5.273220 4.685767 5.041366 11.463934 20 C 4.703044 4.188579 3.472964 4.541484 11.511495 21 C 5.780637 4.331203 3.757641 2.409539 9.954888 22 C 7.087868 5.393828 5.042955 1.300279 8.874970 23 C 9.193835 7.252278 7.176967 2.307884 7.766437 24 C 9.304453 7.564460 7.249336 1.377683 6.863678 25 C 10.632737 8.976958 8.576166 2.459519 5.388706 26 C 11.809122 10.034559 9.738480 3.740805 4.831560 27 C 13.044712 11.337141 10.974265 4.879434 3.508943 28 C 13.219845 11.685832 11.179296 5.072690 2.596043 29 C 12.190250 10.801961 10.192244 4.226143 3.509796 30 C 10.861615 9.427694 8.851503 2.840425 4.833351 31 C 14.582156 13.094842 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182815 33 H 2.152160 3.226364 2.129239 7.332001 14.510174 34 H 5.894997 4.214728 4.477260 4.116579 11.220712 35 H 7.441437 6.893988 6.567409 5.477808 10.938736 36 H 6.024827 4.877571 4.033136 2.565617 9.716584 37 H 10.052838 8.029280 8.069306 3.351046 7.730369 38 H 11.846873 9.943944 9.783185 4.094966 5.635285 39 H 13.955641 12.176025 11.877784 5.845011 3.487529 40 H 12.512572 11.281429 10.571945 4.860840 3.489038 41 H 10.084631 8.801812 8.125702 2.466596 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125107 43 H 4.147165 2.791329 2.085828 5.110486 12.428362 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621131 1.516426 0.000000 15 C 4.647905 4.124068 2.680293 1.557453 0.000000 16 C 5.049914 5.058962 3.892550 2.586948 1.483311 17 C 5.760106 5.748449 4.984270 3.820740 2.455871 18 C 6.313648 5.870171 5.296403 4.363825 2.818296 19 C 5.746442 4.919455 4.477553 3.860361 2.418093 20 C 4.810174 3.856833 3.151130 2.664017 1.473462 21 C 5.480399 4.792418 2.596563 1.471149 1.575846 22 C 6.615745 6.176489 3.879455 2.616818 2.673011 23 C 8.507637 8.405158 6.081000 4.784747 4.870117 24 C 8.801964 8.378537 6.031583 4.829487 4.729148 25 C 10.202451 9.648818 7.308518 6.184284 5.972971 26 C 11.285509 10.869164 8.485099 7.328246 7.194302 27 C 12.578948 12.061824 9.689600 8.579901 8.373466 28 C 12.890047 12.166690 9.868004 8.845866 8.517313 29 C 11.963999 11.098971 8.885348 7.934002 7.524292 30 C 10.598087 9.794290 7.557695 6.563159 6.189222 31 C 14.290104 13.506023 11.229960 10.244081 9.880326 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873779 4.066947 4.436015 34 H 5.147544 5.493082 4.171405 2.767514 2.225507 35 H 7.380578 6.918972 6.322497 5.350972 3.796151 36 H 5.950125 4.885927 2.759038 2.183465 2.210291 37 H 9.279434 9.328202 7.024294 5.724353 5.842019 38 H 11.210367 10.981385 8.581477 7.379692 7.365475 39 H 13.431308 13.001465 10.604245 9.474260 9.314108 40 H 12.396163 11.381506 9.273447 8.418419 7.926509 41 H 9.922813 8.983641 6.847483 5.938806 5.480173 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898658 3.169926 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626884 2.650190 22 C 3.092063 4.135613 4.650924 4.581428 3.877635 23 C 4.717875 5.570416 6.309123 6.613158 6.136979 24 C 4.832090 5.572796 6.002663 6.183079 5.778280 25 C 6.092428 6.659720 6.901221 7.105757 6.848090 26 C 7.170104 7.726157 8.081732 8.394995 8.155455 27 C 8.378359 8.831603 9.054315 9.368303 9.219873 28 C 8.653533 9.007912 9.004733 9.229061 9.165639 29 C 7.795560 8.123139 7.972068 8.082835 8.033429 30 C 6.481382 6.907551 6.852167 6.937589 6.791334 31 C 10.020885 10.304075 10.217810 10.446471 10.450547 32 H 5.575787 6.209420 6.889925 6.476503 5.649836 33 H 5.543329 6.148785 6.025355 4.906035 3.891016 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727877 37 H 5.536808 6.331525 7.160076 7.571319 7.140294 38 H 7.223373 7.854095 8.393087 8.769664 8.466657 39 H 9.243794 9.698697 9.993639 10.365063 10.216829 40 H 8.290502 8.529856 8.197573 8.226345 8.252822 41 H 5.926662 6.327071 6.120548 6.070871 5.926296 42 H 4.311574 5.250156 5.265748 4.247095 2.947453 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307777 7.332213 9.053352 9.470004 10.900775 33 H 5.003438 6.454748 8.788992 8.599176 9.773288 34 H 2.963984 3.065763 4.268612 4.684818 6.032766 35 H 4.862158 5.264426 6.676031 6.282089 6.995335 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292934 4.840249 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068352 4.654512 3.406394 40 H 6.951572 6.156446 5.896750 4.634855 3.406445 41 H 4.471010 3.733547 4.038670 2.675805 2.146680 42 H 2.751549 4.143827 6.478742 6.199402 7.343637 43 H 3.082648 4.110009 6.087918 6.127007 7.400644 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627513 12.754991 11.378657 33 H 11.051225 12.174172 12.159946 11.019246 9.770190 34 H 6.964220 8.243518 8.690990 7.976421 6.645851 35 H 8.124522 8.980967 8.850551 7.836049 6.842601 36 H 6.262156 7.326718 7.310498 6.225615 4.935252 37 H 2.912494 4.246261 5.282273 5.310435 4.312345 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602001 9.716914 9.742158 8.658653 7.391397 43 H 8.490018 9.705097 9.958715 9.056280 7.743272 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088240 5.542231 6.116196 0.000000 35 H 9.977904 7.926785 7.016518 4.185971 0.000000 36 H 8.629795 6.874839 4.862095 3.974841 5.106804 37 H 6.624617 9.746140 9.766717 4.959506 7.468624 38 H 4.587105 11.773281 11.261065 6.856942 8.500068 39 H 2.673357 14.056238 13.152367 9.028206 9.903608 40 H 2.673816 13.231935 11.204447 8.591789 7.996028 41 H 4.601124 10.751186 8.889222 6.242720 6.149335 42 H 11.050375 5.193886 2.567922 4.796739 6.233326 43 H 11.319850 4.805310 3.522060 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611036 2.251690 0.000000 39 H 8.325655 4.699125 2.460953 0.000000 40 H 6.548778 6.332362 4.958549 4.300514 0.000000 41 H 4.133227 4.785237 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829318 10.683381 8.927344 43 H 3.234454 6.967945 8.516872 10.571780 9.498306 41 42 43 41 H 0.000000 42 H 6.577020 0.000000 43 H 7.120522 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486723771 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1992. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000000188 -0.000000810 2 9 -0.000000401 0.000000620 0.000000378 3 9 -0.000000608 0.000001435 0.000000622 4 8 0.000000181 0.000000908 -0.000000831 5 1 0.000000106 0.000001294 -0.000000890 6 7 -0.000000522 0.000002724 -0.000000198 7 7 -0.000000094 0.000001847 -0.000000821 8 7 -0.000000209 0.000002022 -0.000000358 9 7 0.000000154 -0.000000627 -0.000000078 10 7 0.000000437 -0.000003621 0.000000916 11 6 -0.000000196 0.000002596 -0.000000756 12 6 -0.000000492 0.000002329 -0.000000354 13 6 -0.000000158 0.000001330 -0.000000326 14 6 -0.000000121 0.000000877 -0.000000360 15 6 -0.000000288 0.000000837 0.000000128 16 6 -0.000000125 0.000000719 0.000000078 17 6 -0.000000268 0.000000573 0.000000520 18 6 -0.000000600 0.000000791 0.000001000 19 6 -0.000000560 0.000000937 0.000001011 20 6 -0.000000510 0.000000982 0.000000630 21 6 -0.000000074 0.000000389 -0.000000084 22 6 0.000000166 -0.000000134 -0.000000269 23 6 0.000000486 -0.000000949 -0.000000690 24 6 0.000000329 -0.000001030 -0.000000177 25 6 0.000000362 -0.000001597 -0.000000008 26 6 0.000000553 -0.000002073 -0.000000255 27 6 0.000000587 -0.000002536 0.000000004 28 6 0.000000397 -0.000002635 0.000000502 29 6 0.000000183 -0.000002219 0.000000755 30 6 0.000000174 -0.000001679 0.000000492 31 6 0.000000436 -0.000003227 0.000000606 32 1 -0.000000217 0.000002763 -0.000000887 33 1 -0.000000608 0.000002294 0.000000157 34 1 -0.000000011 0.000000656 -0.000000325 35 1 -0.000000683 0.000000465 0.000001314 36 1 -0.000000152 0.000000308 0.000000166 37 1 0.000000652 -0.000001204 -0.000000902 38 1 0.000000708 -0.000002034 -0.000000629 39 1 0.000000746 -0.000002949 -0.000000226 40 1 0.000000054 -0.000002253 0.000001086 41 1 0.000000022 -0.000001315 0.000000670 42 1 -0.000000274 0.000001306 -0.000000062 43 1 0.000000043 0.000001269 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003621 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000044 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 91 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00220 0.00383 0.00937 0.01062 Eigenvalues --- 0.01284 0.01558 0.01639 0.01696 0.01818 Eigenvalues --- 0.01861 0.01887 0.01964 0.02043 0.02072 Eigenvalues --- 0.02116 0.02145 0.02155 0.02184 0.02199 Eigenvalues --- 0.02210 0.02261 0.02268 0.02359 0.02460 Eigenvalues --- 0.02499 0.02548 0.02589 0.02633 0.03003 Eigenvalues --- 0.03258 0.03577 0.04264 0.05244 0.05678 Eigenvalues --- 0.05982 0.06409 0.06717 0.07466 0.08117 Eigenvalues --- 0.08429 0.09167 0.10145 0.10666 0.12711 Eigenvalues --- 0.13731 0.15028 0.15734 0.15891 0.15983 Eigenvalues --- 0.16003 0.16006 0.16014 0.16033 0.16158 Eigenvalues --- 0.16643 0.17107 0.18198 0.20897 0.20990 Eigenvalues --- 0.21998 0.22616 0.22896 0.23110 0.23783 Eigenvalues --- 0.23925 0.24286 0.24575 0.24883 0.24984 Eigenvalues --- 0.25200 0.25830 0.26317 0.27370 0.28635 Eigenvalues --- 0.29850 0.30325 0.31113 0.31608 0.33172 Eigenvalues --- 0.33212 0.33609 0.34389 0.34825 0.35022 Eigenvalues --- 0.35091 0.35199 0.35305 0.35401 0.35437 Eigenvalues --- 0.35448 0.35518 0.35685 0.35729 0.36020 Eigenvalues --- 0.36099 0.36356 0.37727 0.40473 0.42346 Eigenvalues --- 0.42521 0.44101 0.45470 0.45815 0.46407 Eigenvalues --- 0.46615 0.47848 0.48992 0.49549 0.49697 Eigenvalues --- 0.51090 0.51797 0.52022 0.52421 0.53474 Eigenvalues --- 0.54982 0.55679 0.56965 0.58788 0.61968 Eigenvalues --- 0.64917 0.67362 1.29915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.79203428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75885981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 -0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87049 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.702253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606806 5.318290 7.278263 2 9 0 -1.117594 7.949379 3.830004 3 9 0 3.886687 9.618564 3.858094 4 8 0 3.104088 5.630779 4.900759 5 1 0 3.259510 5.388345 3.966191 6 7 0 5.281262 7.428684 0.957495 7 7 0 4.376868 6.028852 2.470994 8 7 0 4.959895 7.077839 3.090276 9 7 0 2.045523 7.545530 8.477218 10 7 0 -0.362050 9.394102 15.463726 11 6 0 4.592501 6.285964 1.193344 12 6 0 5.490404 7.901360 2.173730 13 6 0 4.932931 7.176725 4.541282 14 6 0 3.528680 6.933782 5.059552 15 6 0 2.414494 8.012841 4.918576 16 6 0 1.056027 7.523335 4.579216 17 6 0 0.112337 8.380446 4.146407 18 6 0 0.347003 9.811577 4.260686 19 6 0 1.636142 10.187602 4.203208 20 6 0 2.660894 9.352331 4.356310 21 6 0 3.059334 7.586281 6.291720 22 6 0 2.276056 6.926770 7.357076 23 6 0 0.975906 5.536126 8.857408 24 6 0 1.308875 6.770032 9.345529 25 6 0 0.949583 7.317671 10.667248 26 6 0 0.334625 6.521066 11.642172 27 6 0 -0.006392 7.050527 12.876480 28 6 0 0.270976 8.394674 13.152912 29 6 0 0.890075 9.199490 12.190658 30 6 0 1.225445 8.659662 10.957981 31 6 0 -0.079676 8.948459 14.433025 32 1 0 4.240212 5.626583 0.413514 33 1 0 6.002591 8.815477 2.436778 34 1 0 0.824399 6.471849 4.695367 35 1 0 -0.477019 10.448601 4.576557 36 1 0 3.686033 8.378508 6.689130 37 1 0 0.399282 4.753546 9.328236 38 1 0 0.125913 5.475449 11.443467 39 1 0 -0.481452 6.430878 13.628540 40 1 0 1.103146 10.239263 12.412122 41 1 0 1.704698 9.273136 10.204440 42 1 0 5.314110 8.155716 4.821087 43 1 0 5.575870 6.399908 4.964218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122058 0.000000 3 F 5.948762 5.275395 0.000000 4 O 2.827018 4.934068 4.195479 0.000000 5 H 3.702184 5.073114 4.277825 0.977930 0.000000 6 N 7.609698 7.033334 3.892800 4.849936 4.159653 7 N 5.593566 5.976994 3.879479 2.771676 1.973411 8 N 5.646101 6.184065 2.862971 2.969150 2.552043 9 N 2.567209 5.636044 5.387361 4.192599 5.145540 10 N 9.353633 11.747406 12.360940 11.736822 12.702563 11 C 6.846679 6.505699 4.324961 4.048403 3.204881 12 C 6.914539 6.812576 2.890983 4.276299 3.808549 13 C 4.691264 6.140991 2.742982 2.421537 2.515824 14 C 3.350537 4.912340 2.963060 1.379605 1.912136 15 C 3.671661 3.696574 2.422874 2.479936 2.917031 16 C 3.528518 2.338260 3.594806 2.807083 3.128789 17 C 4.628040 1.341142 3.982684 4.132831 4.346245 18 C 5.557203 2.407968 3.567729 5.048790 5.304187 19 C 5.759083 3.568191 2.346883 4.837984 5.071920 20 C 5.091405 4.064756 1.349692 3.787189 4.027868 21 C 2.868256 4.861956 3.276770 2.400159 3.206100 22 C 1.743937 5.000283 4.699230 2.898055 3.851239 23 C 1.714405 5.956620 7.080401 4.493683 5.400064 24 C 2.543601 6.140002 6.698595 4.927135 5.886537 25 C 3.989321 7.170786 7.764358 6.382781 7.345899 26 C 4.702001 8.073350 9.099643 7.342288 8.292087 27 C 6.078082 9.158680 10.152938 8.677724 9.634429 28 C 6.764620 9.436261 10.048129 9.152250 10.117569 29 C 6.301511 8.688731 8.864926 8.413096 9.369146 30 C 4.985030 7.536736 7.642650 7.028042 7.982736 31 C 8.198352 10.700443 11.314161 10.583358 11.548991 32 H 7.358985 6.765640 5.284509 4.628841 3.693244 33 H 7.415742 7.306726 2.672478 4.961333 4.648530 34 H 2.934998 2.589071 4.469949 2.438558 2.763231 35 H 6.161302 2.685850 4.499675 6.011726 6.319841 36 H 3.746358 5.606567 3.097219 3.329707 4.066620 37 H 2.445289 6.537952 8.108812 5.261945 6.110270 38 H 4.423422 8.101324 9.425852 7.190318 8.107816 39 H 6.776776 9.935886 11.167076 9.469447 10.413581 40 H 7.129247 9.155763 9.016915 9.036729 9.975724 41 H 4.920661 7.095851 6.719858 6.584382 7.511644 42 H 5.275680 6.510886 2.259384 3.356464 3.551135 43 H 4.719976 6.963460 3.799552 2.589458 2.717506 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618928 6.142592 0.000000 10 N 15.688868 14.233528 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818467 15.422448 12 C 1.321511 2.198775 1.341523 7.192203 14.598065 13 C 3.609480 2.431647 1.454621 4.895379 12.339100 14 C 4.488133 2.870357 2.438683 3.775504 11.377074 15 C 4.924405 3.711844 3.270471 3.608109 10.991690 16 C 5.565827 4.207858 4.201856 4.021693 11.134777 17 C 6.147584 5.150071 5.129426 4.815621 11.372522 18 C 6.398137 5.809631 5.488347 5.079279 11.233216 19 C 5.606530 5.273267 4.685785 5.041359 11.463930 20 C 4.703052 4.188616 3.472976 4.541486 11.511500 21 C 5.780637 4.331215 3.757644 2.409538 9.954887 22 C 7.087864 5.393836 5.042955 1.300279 8.874971 23 C 9.193829 7.252282 7.176967 2.307884 7.766437 24 C 9.304450 7.564466 7.249336 1.377683 6.863678 25 C 10.632735 8.976965 8.576166 2.459519 5.388706 26 C 11.809120 10.034566 9.738483 3.740806 4.831559 27 C 13.044711 11.337148 10.974267 4.879435 3.508943 28 C 13.219845 11.685839 11.179296 5.072690 2.596043 29 C 12.190251 10.801969 10.192241 4.226142 3.509796 30 C 10.861615 9.427702 8.851500 2.840423 4.833351 31 C 14.582157 13.094849 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574517 16.182828 33 H 2.152159 3.226364 2.129240 7.331990 14.510164 34 H 5.894985 4.214750 4.477261 4.116592 11.220730 35 H 7.441458 6.894041 6.567427 5.477791 10.938722 36 H 6.024829 4.877582 4.033140 2.565616 9.716581 37 H 10.052830 8.029281 8.069304 3.351046 7.730370 38 H 11.846871 9.943950 9.783191 4.094969 5.635285 39 H 13.955640 12.176031 11.877787 5.845013 3.487529 40 H 12.512573 11.281438 10.571940 4.860838 3.489038 41 H 10.084632 8.801821 8.125697 2.466593 5.652095 42 H 3.931539 3.305284 2.069538 4.941992 12.125105 43 H 4.147169 2.791317 2.085827 5.110477 12.428345 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537947 0.000000 14 C 4.061889 3.621123 1.516426 0.000000 15 C 4.647922 4.124055 2.680293 1.557451 0.000000 16 C 5.049937 5.058949 3.892552 2.586949 1.483312 17 C 5.760148 5.748441 4.984275 3.820742 2.455871 18 C 6.313698 5.870169 5.296405 4.363823 2.818295 19 C 5.746487 4.919453 4.477554 3.860359 2.418092 20 C 4.810205 3.856826 3.151132 2.664016 1.473462 21 C 5.480407 4.792413 2.596563 1.471149 1.575848 22 C 6.615750 6.176483 3.879454 2.616818 2.673013 23 C 8.507637 8.405151 6.081000 4.784747 4.870117 24 C 8.801968 8.378531 6.031581 4.829487 4.729151 25 C 10.202456 9.648813 7.308515 6.184284 5.972976 26 C 11.285512 10.869161 8.485102 7.328248 7.194302 27 C 12.578952 12.061822 9.689601 8.579903 8.373468 28 C 12.890054 12.166685 9.867999 8.845865 8.517321 29 C 11.964008 11.098964 8.885337 7.933999 7.524304 30 C 10.598096 9.794282 7.557684 6.563157 6.189235 31 C 14.290111 13.506018 11.229954 10.244080 9.880334 32 H 1.080290 3.136232 4.463325 4.878598 5.415078 33 H 3.151653 1.080343 2.873781 4.066935 4.435988 34 H 5.147554 5.493064 4.171406 2.767516 2.225507 35 H 7.380630 6.918970 6.322497 5.350968 3.796149 36 H 5.950134 4.885925 2.759038 2.183466 2.210291 37 H 9.279432 9.328194 7.024294 5.724353 5.842018 38 H 11.210368 10.981385 8.581487 7.379697 7.365470 39 H 13.431311 13.001464 10.604249 9.474262 9.314107 40 H 12.396175 11.381498 9.273431 8.418415 7.926526 41 H 9.922824 8.983632 6.847466 5.938801 5.480192 42 H 4.144539 2.665385 1.087203 2.176637 2.904770 43 H 3.898652 3.169935 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730664 4.053859 3.626876 2.650188 22 C 3.092065 4.135607 4.650912 4.581420 3.877634 23 C 4.717875 5.570406 6.309108 6.613147 6.136977 24 C 4.832094 5.572791 6.002650 6.183070 5.778280 25 C 6.092434 6.659717 6.901210 7.105750 6.848091 26 C 7.170098 7.726137 8.081704 8.394976 8.155451 27 C 8.378357 8.831588 9.054291 9.368288 9.219870 28 C 8.653543 9.007913 9.004725 9.229056 9.165643 29 C 7.795581 8.123157 7.972078 8.082842 8.033440 30 C 6.481403 6.907569 6.852177 6.937596 6.791345 31 C 10.020896 10.304078 10.217803 10.446467 10.450551 32 H 5.575821 6.209477 6.889992 6.476563 5.649876 33 H 5.543299 6.148754 6.025324 4.906005 3.890984 34 H 1.082943 2.109771 3.401564 3.835098 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331187 36 H 3.478504 4.385971 4.370371 3.695225 2.727873 37 H 5.536807 6.331515 7.160060 7.571308 7.140291 38 H 7.223357 7.854060 8.393046 8.769637 8.466648 39 H 9.243785 9.698672 9.993605 10.365041 10.216823 40 H 8.290530 8.529885 8.197595 8.226362 8.252838 41 H 5.926695 6.327106 6.120577 6.070892 5.926314 42 H 4.311574 5.250155 5.265745 4.247091 2.947450 43 H 4.673253 5.868691 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477654 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721843 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953600 3.764628 2.421892 30 C 5.127308 4.131975 3.772420 2.485491 1.400559 31 C 8.831181 7.726950 6.621615 5.705808 4.230830 32 H 6.307789 7.332221 9.053354 9.470011 10.900784 33 H 5.003425 6.454736 8.788981 8.599166 9.773277 34 H 2.963990 3.065772 4.268619 4.684830 6.032781 35 H 4.862144 5.264409 6.676008 6.282068 6.995315 36 H 1.085500 2.131134 4.486129 3.910822 4.943577 37 H 4.931601 3.482909 1.080095 2.212210 2.944575 38 H 6.292938 4.840252 2.722842 2.734353 2.162113 39 H 8.228065 6.868844 5.068351 4.654512 3.406394 40 H 6.951568 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146680 42 H 2.751551 4.143829 6.478746 6.199403 7.343637 43 H 3.082645 4.110003 6.087915 6.126999 7.400633 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922101 13.243368 13.627525 12.755007 11.378673 33 H 11.051219 12.174166 12.159935 11.019231 9.770175 34 H 6.964223 8.243524 8.691007 7.976448 6.645879 35 H 8.124483 8.980931 8.850536 7.836055 6.842607 36 H 6.262160 7.326720 7.310496 6.225608 4.935243 37 H 2.912492 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716920 9.742157 8.658644 7.391388 43 H 8.490018 9.705094 9.958700 9.056256 7.743247 31 32 33 34 35 31 C 0.000000 32 H 15.041377 0.000000 33 H 13.450711 4.167568 0.000000 34 H 10.088258 5.542249 6.116166 0.000000 35 H 9.977889 7.926857 7.016487 4.185973 0.000000 36 H 8.629792 6.874851 4.862087 3.974845 5.106785 37 H 6.624619 9.746138 9.766706 4.959512 7.468601 38 H 4.587105 11.773282 11.261065 6.856934 8.500013 39 H 2.673357 14.056242 13.152364 9.028206 9.903561 40 H 2.673816 13.231954 11.204429 8.591823 7.996050 41 H 4.601124 10.751205 8.889202 6.242757 6.149364 42 H 11.050373 5.193888 2.567921 4.796740 6.233321 43 H 11.319833 4.805302 3.522076 4.759615 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611045 2.251683 0.000000 39 H 8.325660 4.699123 2.460952 0.000000 40 H 6.548767 6.332367 4.958548 4.300514 0.000000 41 H 4.133212 4.785242 4.295367 4.958039 2.483773 42 H 2.487942 7.486299 8.829334 10.683391 8.927329 43 H 3.234450 6.967942 8.516884 10.571783 9.498273 41 42 43 41 H 0.000000 42 H 6.577003 0.000000 43 H 7.120487 1.780973 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267949 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5481069694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000000 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000000298 -0.000000836 2 9 -0.000000089 0.000000687 0.000000460 3 9 -0.000000504 0.000001416 0.000000575 4 8 0.000000369 0.000000989 -0.000000953 5 1 0.000000015 0.000001331 -0.000000836 6 7 -0.000000403 0.000002887 -0.000000480 7 7 0.000000067 0.000002069 -0.000000761 8 7 -0.000000556 0.000001884 -0.000000456 9 7 0.000000053 -0.000000490 -0.000000039 10 7 0.000000494 -0.000003616 0.000000924 11 6 -0.000000496 0.000002532 -0.000000455 12 6 -0.000000250 0.000002103 -0.000000096 13 6 -0.000000089 0.000001387 -0.000000574 14 6 -0.000000127 0.000000409 -0.000000264 15 6 0.000000084 0.000001141 0.000000434 16 6 -0.000000261 0.000000763 0.000000047 17 6 -0.000000689 0.000000592 0.000000409 18 6 -0.000000461 0.000000858 0.000000997 19 6 -0.000000746 0.000000887 0.000000981 20 6 -0.000000637 0.000000993 0.000000657 21 6 -0.000000011 0.000000415 -0.000000497 22 6 0.000000092 -0.000000193 -0.000000051 23 6 0.000000618 -0.000000945 -0.000000783 24 6 0.000000336 -0.000001100 -0.000000264 25 6 0.000000345 -0.000001592 -0.000000006 26 6 0.000000576 -0.000002112 -0.000000268 27 6 0.000000549 -0.000002573 0.000000025 28 6 0.000000431 -0.000002678 0.000000446 29 6 0.000000195 -0.000002138 0.000000683 30 6 0.000000162 -0.000001683 0.000000479 31 6 0.000000276 -0.000003183 0.000000744 32 1 -0.000000254 0.000002743 -0.000000928 33 1 -0.000000533 0.000002373 0.000000197 34 1 -0.000000053 0.000000525 -0.000000271 35 1 -0.000000648 0.000000359 0.000001255 36 1 -0.000000103 0.000000307 0.000000262 37 1 0.000000703 -0.000001149 -0.000000904 38 1 0.000000759 -0.000002011 -0.000000617 39 1 0.000000774 -0.000002927 -0.000000205 40 1 0.000000039 -0.000002264 0.000001107 41 1 0.000000029 -0.000001331 0.000000642 42 1 -0.000000346 0.000001330 -0.000000030 43 1 0.000000052 0.000001302 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000057 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 92 DE= 4.00D-11 DEPred=-1.70D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00250 0.00278 0.00932 0.01045 Eigenvalues --- 0.01264 0.01565 0.01635 0.01698 0.01818 Eigenvalues --- 0.01868 0.01902 0.01965 0.02043 0.02070 Eigenvalues --- 0.02117 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02259 0.02268 0.02341 0.02454 Eigenvalues --- 0.02499 0.02549 0.02590 0.02633 0.03012 Eigenvalues --- 0.03297 0.03567 0.04269 0.05240 0.05677 Eigenvalues --- 0.05978 0.06412 0.06636 0.07440 0.08145 Eigenvalues --- 0.08428 0.09153 0.10146 0.10696 0.12686 Eigenvalues --- 0.13708 0.15056 0.15721 0.15890 0.15983 Eigenvalues --- 0.15998 0.16003 0.16011 0.16024 0.16166 Eigenvalues --- 0.16674 0.17037 0.18209 0.20893 0.20990 Eigenvalues --- 0.22004 0.22551 0.22904 0.23126 0.23740 Eigenvalues --- 0.23929 0.24265 0.24574 0.24874 0.24986 Eigenvalues --- 0.25217 0.25811 0.26340 0.27425 0.28677 Eigenvalues --- 0.29804 0.30525 0.31021 0.31587 0.33151 Eigenvalues --- 0.33339 0.33872 0.34357 0.34820 0.35027 Eigenvalues --- 0.35080 0.35199 0.35310 0.35402 0.35440 Eigenvalues --- 0.35451 0.35529 0.35700 0.35750 0.36049 Eigenvalues --- 0.36160 0.36383 0.37793 0.40428 0.42378 Eigenvalues --- 0.42522 0.44326 0.45412 0.45819 0.46393 Eigenvalues --- 0.46562 0.47823 0.49046 0.49278 0.49791 Eigenvalues --- 0.51015 0.51707 0.51910 0.52398 0.53628 Eigenvalues --- 0.55041 0.55718 0.57034 0.58782 0.61981 Eigenvalues --- 0.64959 0.67531 1.29930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.86759391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05152999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87049 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 -0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.685026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606824 5.318277 7.278274 2 9 0 -1.117584 7.949382 3.830010 3 9 0 3.886704 9.618557 3.858110 4 8 0 3.104088 5.630771 4.900758 5 1 0 3.259489 5.388349 3.966184 6 7 0 5.281257 7.428699 0.957492 7 7 0 4.376820 6.028881 2.470979 8 7 0 4.959886 7.077841 3.090270 9 7 0 2.045529 7.545524 8.477221 10 7 0 -0.362080 9.394117 15.463711 11 6 0 4.592456 6.286001 1.193331 12 6 0 5.490421 7.901353 2.173732 13 6 0 4.932935 7.176711 4.541277 14 6 0 3.528685 6.933771 5.059554 15 6 0 2.414503 8.012839 4.918588 16 6 0 1.056035 7.523336 4.579230 17 6 0 0.112348 8.380446 4.146413 18 6 0 0.347018 9.811577 4.260684 19 6 0 1.636158 10.187600 4.203209 20 6 0 2.660907 9.352327 4.356319 21 6 0 3.059347 7.586270 6.291726 22 6 0 2.276068 6.926761 7.357083 23 6 0 0.975921 5.536117 8.857416 24 6 0 1.308883 6.770026 9.345533 25 6 0 0.949585 7.317669 10.667249 26 6 0 0.334647 6.521060 11.642183 27 6 0 -0.006378 7.050525 12.876486 28 6 0 0.270961 8.394681 13.152905 29 6 0 0.890040 9.199502 12.190641 30 6 0 1.225419 8.659669 10.957969 31 6 0 -0.079700 8.948471 14.433014 32 1 0 4.240140 5.626641 0.413494 33 1 0 6.002642 8.815449 2.436789 34 1 0 0.824402 6.471851 4.695388 35 1 0 -0.477004 10.448605 4.576547 36 1 0 3.686052 8.378492 6.689137 37 1 0 0.399299 4.753537 9.328246 38 1 0 0.125960 5.475436 11.443488 39 1 0 -0.481422 6.430873 13.628554 40 1 0 1.103089 10.239281 12.412095 41 1 0 1.704657 9.273146 10.204420 42 1 0 5.314121 8.155696 4.821089 43 1 0 5.575871 6.399885 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122072 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934061 4.195478 0.000000 5 H 3.702182 5.073085 4.277819 0.977930 0.000000 6 N 7.609706 7.033323 3.892794 4.849944 4.159664 7 N 5.593560 5.976936 3.879448 2.771672 1.973410 8 N 5.646101 6.184047 2.862959 2.969152 2.552050 9 N 2.567210 5.636040 5.387353 4.192602 5.145538 10 N 9.353633 11.747385 12.360927 11.736825 12.702562 11 C 6.846679 6.505649 4.324935 4.048405 3.204886 12 C 6.914547 6.812583 2.890991 4.276307 3.808560 13 C 4.691262 6.140984 2.742977 2.421536 2.515829 14 C 3.350535 4.912337 2.963059 1.379605 1.912134 15 C 3.671665 3.696574 2.422874 2.479938 2.917023 16 C 3.528525 2.338260 3.594809 2.807081 3.128771 17 C 4.628054 1.341141 3.982687 4.132826 4.346220 18 C 5.557221 2.407968 3.567730 5.048788 5.304165 19 C 5.759096 3.568192 2.346883 4.837983 5.071903 20 C 5.091411 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000286 4.699225 2.898057 3.851237 23 C 1.714405 5.956628 7.080397 4.493684 5.400062 24 C 2.543601 6.140001 6.698589 4.927138 5.886535 25 C 3.989321 7.170779 7.764349 6.382783 7.345897 26 C 4.702002 8.073358 9.099636 7.342290 8.292086 27 C 6.078083 9.158682 10.152929 8.677726 9.634428 28 C 6.764620 9.436244 10.048117 9.152253 10.117568 29 C 6.301510 8.688699 8.864912 8.413099 9.369145 30 C 4.985030 7.536707 7.642636 7.028045 7.982734 31 C 8.198352 10.700423 11.314148 10.583361 11.548991 32 H 7.358983 6.765568 5.284476 4.628841 3.693245 33 H 7.415753 7.306761 2.672514 4.961344 4.648543 34 H 2.934998 2.589070 4.469953 2.438557 2.763216 35 H 6.161325 2.685848 4.499675 6.011726 6.319819 36 H 3.746357 5.606573 3.097213 3.329707 4.066619 37 H 2.445289 6.537962 8.108810 5.261946 6.110269 38 H 4.423423 8.101349 9.425847 7.190319 8.107815 39 H 6.776777 9.935896 11.167069 9.469449 10.413581 40 H 7.129246 9.155720 9.016899 9.036733 9.975722 41 H 4.920659 7.095808 6.719842 6.584385 7.511641 42 H 5.275676 6.510885 2.259382 3.356463 3.551139 43 H 4.719973 6.963452 3.799549 2.589455 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618917 6.142592 0.000000 10 N 15.688866 14.233520 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422437 12 C 1.321511 2.198775 1.341523 7.192209 14.598071 13 C 3.609480 2.431648 1.454621 4.895384 12.339110 14 C 4.488137 2.870345 2.438682 3.775505 11.377075 15 C 4.924406 3.711814 3.270465 3.608101 10.991677 16 C 5.565828 4.207818 4.201847 4.021682 11.134757 17 C 6.147573 5.150015 5.129409 4.815618 11.372504 18 C 6.398117 5.809573 5.488327 5.079283 11.233206 19 C 5.606510 5.273214 4.685766 5.041362 11.463921 20 C 4.703042 4.188574 3.472963 4.541482 11.511488 21 C 5.780637 4.331201 3.757641 2.409539 9.954888 22 C 7.087867 5.393826 5.042954 1.300279 8.874970 23 C 9.193834 7.252276 7.176967 2.307884 7.766437 24 C 9.304453 7.564458 7.249337 1.377683 6.863678 25 C 10.632737 8.976957 8.576166 2.459519 5.388706 26 C 11.809122 10.034559 9.738482 3.740806 4.831560 27 C 13.044713 11.337141 10.974267 4.879435 3.508943 28 C 13.219844 11.685830 11.179297 5.072689 2.596043 29 C 12.190249 10.801958 10.192244 4.226143 3.509796 30 C 10.861614 9.427692 8.851503 2.840424 4.833351 31 C 14.582155 13.094840 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182810 33 H 2.152160 3.226364 2.129239 7.332003 14.510178 34 H 5.894996 4.214723 4.477259 4.116575 11.220703 35 H 7.441435 6.893982 6.567407 5.477801 10.938716 36 H 6.024827 4.877570 4.033136 2.565618 9.716585 37 H 10.052837 8.029277 8.069305 3.351046 7.730369 38 H 11.846875 9.943945 9.783189 4.094967 5.635285 39 H 13.955642 12.176026 11.877787 5.845012 3.487529 40 H 12.512569 11.281426 10.571944 4.860839 3.489038 41 H 10.084629 8.801808 8.125700 2.466594 5.652095 42 H 3.931538 3.305282 2.069538 4.941994 12.125112 43 H 4.147165 2.791330 2.085828 5.110490 12.428371 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621132 1.516426 0.000000 15 C 4.647901 4.124068 2.680293 1.557453 0.000000 16 C 5.049909 5.058962 3.892550 2.586948 1.483311 17 C 5.760101 5.748449 4.984270 3.820740 2.455871 18 C 6.313643 5.870172 5.296402 4.363825 2.818296 19 C 5.746437 4.919456 4.477552 3.860361 2.418093 20 C 4.810170 3.856834 3.151130 2.664017 1.473462 21 C 5.480397 4.792418 2.596563 1.471149 1.575846 22 C 6.615744 6.176490 3.879456 2.616818 2.673011 23 C 8.507635 8.405159 6.081000 4.784746 4.870117 24 C 8.801962 8.378538 6.031585 4.829487 4.729146 25 C 10.202449 9.648819 7.308521 6.184284 5.972968 26 C 11.285508 10.869166 8.485104 7.328247 7.194299 27 C 12.578946 12.061827 9.689605 8.579903 8.373462 28 C 12.890045 12.166691 9.868008 8.845866 8.517309 29 C 11.963996 11.098971 8.885350 7.934001 7.524288 30 C 10.598084 9.794290 7.557696 6.563159 6.189219 31 C 14.290101 13.506025 11.229964 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878589 5.415049 33 H 3.151653 1.080343 2.873779 4.066949 4.436018 34 H 5.147541 5.493083 4.171405 2.767515 2.225507 35 H 7.380572 6.918972 6.322497 5.350972 3.796151 36 H 5.950124 4.885928 2.759039 2.183465 2.210291 37 H 9.279432 9.328202 7.024294 5.724353 5.842019 38 H 11.210367 10.981389 8.581484 7.379695 7.365471 39 H 13.431307 13.001468 10.604251 9.474261 9.314103 40 H 12.396160 11.381506 9.273447 8.418418 7.926506 41 H 9.922810 8.983640 6.847482 5.938804 5.480171 42 H 4.144538 2.665384 1.087203 2.176637 2.904772 43 H 3.898659 3.169925 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626884 2.650190 22 C 3.092062 4.135612 4.650923 4.581428 3.877635 23 C 4.717874 5.570415 6.309122 6.613158 6.136979 24 C 4.832086 5.572791 6.002658 6.183075 5.778278 25 C 6.092422 6.659711 6.901212 7.105751 6.848086 26 C 7.170095 7.726144 8.081719 8.394986 8.155450 27 C 8.378349 8.831589 9.054300 9.368293 9.219867 28 C 8.653524 9.007899 9.004719 9.229051 9.165634 29 C 7.795554 8.123131 7.972059 8.082828 8.033425 30 C 6.481378 6.907545 6.852161 6.937584 6.791331 31 C 10.020876 10.304061 10.217795 10.446460 10.450540 32 H 5.575781 6.209411 6.889917 6.476496 5.649830 33 H 5.543332 6.148789 6.025359 4.906039 3.891019 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727877 37 H 5.536808 6.331525 7.160076 7.571319 7.140294 38 H 7.223363 7.854080 8.393072 8.769654 8.466652 39 H 9.243783 9.698680 9.993621 10.365051 10.216823 40 H 8.290497 8.529849 8.197565 8.226339 8.252818 41 H 5.926661 6.327069 6.120546 6.070870 5.926294 42 H 4.311575 5.250156 5.265748 4.247096 2.947453 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518126 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230830 32 H 6.307775 7.332211 9.053350 9.470001 10.900771 33 H 5.003439 6.454749 8.788993 8.599179 9.773290 34 H 2.963984 3.065762 4.268611 4.684814 6.032761 35 H 4.862158 5.264425 6.676030 6.282083 6.995324 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722845 2.734353 2.162112 39 H 8.228064 6.868843 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471008 3.733546 4.038671 2.675805 2.146680 42 H 2.751549 4.143828 6.478743 6.199404 7.343640 43 H 3.082649 4.110010 6.087919 6.127011 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627509 12.754987 11.378653 33 H 11.051229 12.174176 12.159949 11.019248 9.770191 34 H 6.964211 8.243508 8.690982 7.976415 6.645847 35 H 8.124506 8.980948 8.850535 7.836038 6.842593 36 H 6.262159 7.326720 7.310500 6.225616 4.935251 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602006 9.716920 9.742162 8.658655 7.391398 43 H 8.490026 9.705106 9.958722 9.056285 7.743275 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450725 4.167569 0.000000 34 H 10.088231 5.542225 6.116199 0.000000 35 H 9.977885 7.926777 7.016522 4.185971 0.000000 36 H 8.629797 6.874837 4.862097 3.974841 5.106804 37 H 6.624618 9.746137 9.766718 4.959505 7.468625 38 H 4.587105 11.773279 11.261071 6.856932 8.500051 39 H 2.673357 14.056235 13.152373 9.028196 9.903587 40 H 2.673816 13.231929 11.204448 8.591785 7.996019 41 H 4.601124 10.751181 8.889222 6.242719 6.149334 42 H 11.050380 5.193886 2.567922 4.796740 6.233327 43 H 11.319858 4.805312 3.522058 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611040 2.251688 0.000000 39 H 8.325658 4.699125 2.460952 0.000000 40 H 6.548777 6.332364 4.958548 4.300514 0.000000 41 H 4.133225 4.785238 4.295367 4.958039 2.483773 42 H 2.487940 7.486296 8.829325 10.683388 8.927345 43 H 3.234456 6.967945 8.516883 10.571791 9.498308 41 42 43 41 H 0.000000 42 H 6.577019 0.000000 43 H 7.120521 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489789625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000015 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2130 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000000246 -0.000000843 2 9 -0.000000485 0.000000588 0.000000367 3 9 -0.000000638 0.000001446 0.000000652 4 8 0.000000151 0.000001007 -0.000000758 5 1 0.000000127 0.000001262 -0.000000969 6 7 -0.000000594 0.000002717 -0.000000302 7 7 0.000000034 0.000001844 -0.000000909 8 7 -0.000000223 0.000001984 -0.000000250 9 7 0.000000137 -0.000000732 -0.000000043 10 7 0.000000468 -0.000003656 0.000000866 11 6 -0.000000199 0.000002556 -0.000000726 12 6 -0.000000518 0.000002359 -0.000000329 13 6 -0.000000277 0.000001322 -0.000000287 14 6 -0.000000092 0.000001039 -0.000000348 15 6 -0.000000326 0.000000649 0.000000126 16 6 -0.000000124 0.000000753 0.000000084 17 6 -0.000000125 0.000000571 0.000000547 18 6 -0.000000633 0.000000783 0.000001000 19 6 -0.000000652 0.000001073 0.000000996 20 6 -0.000000385 0.000000853 0.000000638 21 6 -0.000000042 0.000000370 -0.000000202 22 6 0.000000186 -0.000000046 -0.000000228 23 6 0.000000493 -0.000000890 -0.000000682 24 6 0.000000325 -0.000000942 -0.000000127 25 6 0.000000329 -0.000001613 0.000000023 26 6 0.000000616 -0.000002017 -0.000000412 27 6 0.000000516 -0.000002764 -0.000000076 28 6 0.000000451 -0.000002683 0.000000327 29 6 0.000000324 -0.000002093 0.000000576 30 6 0.000000165 -0.000001809 0.000000448 31 6 0.000000307 -0.000003035 0.000001037 32 1 -0.000000166 0.000002770 -0.000000876 33 1 -0.000000629 0.000002328 0.000000158 34 1 0.000000008 0.000000697 -0.000000333 35 1 -0.000000663 0.000000459 0.000001318 36 1 -0.000000161 0.000000290 0.000000182 37 1 0.000000644 -0.000001218 -0.000000885 38 1 0.000000680 -0.000002010 -0.000000616 39 1 0.000000695 -0.000002949 -0.000000170 40 1 0.000000077 -0.000002233 0.000001140 41 1 0.000000039 -0.000001324 0.000000706 42 1 -0.000000299 0.000001276 -0.000000064 43 1 0.000000085 0.000001264 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000100 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 93 DE= 1.82D-12 DEPred=-1.69D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00214 0.00488 0.00948 0.01099 Eigenvalues --- 0.01285 0.01582 0.01642 0.01699 0.01819 Eigenvalues --- 0.01871 0.01893 0.01965 0.02046 0.02075 Eigenvalues --- 0.02116 0.02144 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02262 0.02268 0.02381 0.02481 Eigenvalues --- 0.02503 0.02551 0.02594 0.02633 0.03043 Eigenvalues --- 0.03181 0.03586 0.04365 0.05251 0.05684 Eigenvalues --- 0.05983 0.06424 0.06807 0.07532 0.08127 Eigenvalues --- 0.08432 0.09180 0.10268 0.10937 0.12717 Eigenvalues --- 0.13862 0.15282 0.15749 0.15907 0.15981 Eigenvalues --- 0.16001 0.16007 0.16020 0.16040 0.16174 Eigenvalues --- 0.16693 0.17315 0.18313 0.20960 0.21026 Eigenvalues --- 0.22004 0.22699 0.22908 0.23122 0.23815 Eigenvalues --- 0.23949 0.24320 0.24570 0.24908 0.24984 Eigenvalues --- 0.25212 0.25846 0.26394 0.27405 0.28661 Eigenvalues --- 0.29971 0.30518 0.31317 0.31767 0.33239 Eigenvalues --- 0.33290 0.33671 0.34421 0.34863 0.35026 Eigenvalues --- 0.35106 0.35239 0.35314 0.35406 0.35443 Eigenvalues --- 0.35449 0.35525 0.35670 0.35737 0.36017 Eigenvalues --- 0.36124 0.36405 0.37858 0.40497 0.42360 Eigenvalues --- 0.42526 0.44290 0.45556 0.45832 0.46476 Eigenvalues --- 0.46744 0.47857 0.49127 0.49690 0.49999 Eigenvalues --- 0.51072 0.51915 0.52332 0.52772 0.53647 Eigenvalues --- 0.55191 0.55861 0.57088 0.58847 0.62099 Eigenvalues --- 0.64997 0.67393 1.29930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.84005212D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29079 0.70921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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0.00000 -0.00000 0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.173544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606812 5.318285 7.278268 2 9 0 -1.117588 7.949375 3.830000 3 9 0 3.886694 9.618562 3.858105 4 8 0 3.104089 5.630776 4.900760 5 1 0 3.259505 5.388346 3.966189 6 7 0 5.281256 7.428693 0.957494 7 7 0 4.376852 6.028863 2.470990 8 7 0 4.959891 7.077841 3.090275 9 7 0 2.045525 7.545528 8.477220 10 7 0 -0.362057 9.394107 15.463723 11 6 0 4.592484 6.285979 1.193340 12 6 0 5.490407 7.901360 2.173731 13 6 0 4.932933 7.176721 4.541281 14 6 0 3.528682 6.933778 5.059554 15 6 0 2.414496 8.012840 4.918581 16 6 0 1.056030 7.523334 4.579220 17 6 0 0.112342 8.380443 4.146405 18 6 0 0.347008 9.811573 4.260678 19 6 0 1.636147 10.187600 4.203204 20 6 0 2.660898 9.352329 4.356314 21 6 0 3.059338 7.586277 6.291723 22 6 0 2.276060 6.926767 7.357079 23 6 0 0.975911 5.536123 8.857411 24 6 0 1.308878 6.770030 9.345531 25 6 0 0.949584 7.317670 10.667249 26 6 0 0.334628 6.521065 11.642175 27 6 0 -0.006391 7.050528 12.876481 28 6 0 0.270972 8.394677 13.152911 29 6 0 0.890069 9.199493 12.190655 30 6 0 1.225442 8.659663 10.957980 31 6 0 -0.079682 8.948464 14.433023 32 1 0 4.240186 5.626605 0.413508 33 1 0 6.002605 8.815471 2.436782 34 1 0 0.824401 6.471848 4.695376 35 1 0 -0.477016 10.448599 4.576542 36 1 0 3.686039 8.378503 6.689133 37 1 0 0.399288 4.753543 9.328240 38 1 0 0.125920 5.475447 11.443471 39 1 0 -0.481450 6.430879 13.628543 40 1 0 1.103137 10.239266 12.412117 41 1 0 1.704693 9.273137 10.204437 42 1 0 5.314114 8.155709 4.821089 43 1 0 5.575871 6.399900 4.964212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948761 5.275397 0.000000 4 O 2.827018 4.934064 4.195478 0.000000 5 H 3.702184 5.073101 4.277824 0.977930 0.000000 6 N 7.609700 7.033322 3.892798 4.849939 4.159656 7 N 5.593564 5.976968 3.879470 2.771675 1.973410 8 N 5.646101 6.184054 2.862967 2.969150 2.552045 9 N 2.567209 5.636048 5.387355 4.192601 5.145539 10 N 9.353633 11.747408 12.360931 11.736823 12.702563 11 C 6.846679 6.505673 4.324954 4.048403 3.204882 12 C 6.914541 6.812572 2.890985 4.276301 3.808552 13 C 4.691264 6.140987 2.742979 2.421537 2.515825 14 C 3.350536 4.912339 2.963059 1.379605 1.912135 15 C 3.671662 3.696574 2.422874 2.479937 2.917029 16 C 3.528520 2.338260 3.594808 2.807081 3.128782 17 C 4.628046 1.341142 3.982686 4.132828 4.346234 18 C 5.557211 2.407968 3.567730 5.048789 5.304178 19 C 5.759089 3.568192 2.346883 4.837984 5.071913 20 C 5.091407 4.064756 1.349692 3.787189 4.027864 21 C 2.868256 4.861958 3.276766 2.400160 3.206099 22 C 1.743937 5.000287 4.699226 2.898056 3.851238 23 C 1.714405 5.956625 7.080397 4.493684 5.400064 24 C 2.543601 6.140006 6.698590 4.927137 5.886536 25 C 3.989321 7.170790 7.764352 6.382782 7.345899 26 C 4.702002 8.073356 9.099637 7.342289 8.292087 27 C 6.078082 9.158685 10.152932 8.677725 9.634429 28 C 6.764620 9.436263 10.048122 9.152251 10.117569 29 C 6.301511 8.688730 8.864917 8.413097 9.369146 30 C 4.985030 7.536736 7.642641 7.028043 7.982735 31 C 8.198352 10.700445 11.314153 10.583359 11.548992 32 H 7.358984 6.765606 5.284500 4.628841 3.693244 33 H 7.415746 7.306732 2.672489 4.961336 4.648534 34 H 2.934996 2.589070 4.469952 2.438557 2.763226 35 H 6.161313 2.685848 4.499675 6.011726 6.319832 36 H 3.746358 5.606571 3.097213 3.329707 4.066619 37 H 2.445289 6.537958 8.108809 5.261946 6.110270 38 H 4.423422 8.101332 9.425848 7.190320 8.107817 39 H 6.776776 9.935892 11.167070 9.469448 10.413582 40 H 7.129247 9.155761 9.016905 9.036730 9.975723 41 H 4.920660 7.095849 6.719849 6.584383 7.511642 42 H 5.275679 6.510885 2.259382 3.356463 3.551136 43 H 4.719976 6.963455 3.799550 2.589456 2.717507 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618924 6.142592 0.000000 10 N 15.688866 14.233525 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192204 14.598065 13 C 3.609480 2.431647 1.454621 4.895381 12.339103 14 C 4.488134 2.870353 2.438682 3.775505 11.377074 15 C 4.924404 3.711834 3.270468 3.608106 10.991686 16 C 5.565824 4.207842 4.201851 4.021690 11.134773 17 C 6.147573 5.150047 5.129416 4.815624 11.372522 18 C 6.398121 5.809607 5.488336 5.079286 11.233221 19 C 5.606516 5.273246 4.685775 5.041364 11.463932 20 C 4.703045 4.188601 3.472970 4.541484 11.511496 21 C 5.780636 4.331210 3.757642 2.409538 9.954887 22 C 7.087865 5.393832 5.042955 1.300279 8.874971 23 C 9.193830 7.252280 7.176967 2.307884 7.766438 24 C 9.304450 7.564464 7.249336 1.377683 6.863678 25 C 10.632735 8.976962 8.576166 2.459519 5.388706 26 C 11.809120 10.034564 9.738483 3.740806 4.831560 27 C 13.044711 11.337146 10.974267 4.879435 3.508943 28 C 13.219843 11.685836 11.179296 5.072689 2.596043 29 C 12.190248 10.801964 10.192241 4.226142 3.509796 30 C 10.861613 9.427698 8.851500 2.840423 4.833351 31 C 14.582155 13.094846 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574512 16.182821 33 H 2.152160 3.226364 2.129240 7.331993 14.510166 34 H 5.894987 4.214740 4.477260 4.116585 11.220721 35 H 7.441441 6.894016 6.567416 5.477803 10.938733 36 H 6.024827 4.877578 4.033138 2.565616 9.716582 37 H 10.052832 8.029280 8.069304 3.351046 7.730371 38 H 11.846872 9.943949 9.783192 4.094968 5.635285 39 H 13.955640 12.176030 11.877788 5.845013 3.487530 40 H 12.512570 11.281433 10.571939 4.860837 3.489038 41 H 10.084628 8.801815 8.125696 2.466592 5.652095 42 H 3.931539 3.305283 2.069538 4.941993 12.125107 43 H 4.147168 2.791321 2.085827 5.110482 12.428355 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621126 1.516426 0.000000 15 C 4.647914 4.124058 2.680293 1.557452 0.000000 16 C 5.049924 5.058950 3.892551 2.586949 1.483311 17 C 5.760125 5.748438 4.984272 3.820741 2.455871 18 C 6.313671 5.870163 5.296404 4.363824 2.818295 19 C 5.746465 4.919449 4.477554 3.860361 2.418093 20 C 4.810191 3.856825 3.151131 2.664017 1.473462 21 C 5.480403 4.792414 2.596563 1.471149 1.575847 22 C 6.615747 6.176484 3.879455 2.616818 2.673012 23 C 8.507636 8.405153 6.081000 4.784747 4.870117 24 C 8.801965 8.378533 6.031583 4.829487 4.729149 25 C 10.202453 9.648814 7.308517 6.184284 5.972973 26 C 11.285511 10.869163 8.485104 7.328248 7.194300 27 C 12.578950 12.061823 9.689603 8.579903 8.373465 28 C 12.890050 12.166686 9.868002 8.845865 8.517316 29 C 11.964003 11.098965 8.885340 7.933999 7.524299 30 C 10.598091 9.794283 7.557687 6.563157 6.189230 31 C 14.290107 13.506019 11.229957 10.244080 9.880330 32 H 1.080290 3.136232 4.463325 4.878594 5.415067 33 H 3.151653 1.080343 2.873780 4.066939 4.435996 34 H 5.147548 5.493069 4.171405 2.767515 2.225507 35 H 7.380602 6.918964 6.322497 5.350971 3.796150 36 H 5.950130 4.885925 2.759039 2.183465 2.210291 37 H 9.279432 9.328196 7.024294 5.724353 5.842018 38 H 11.210368 10.981387 8.581488 7.379697 7.365469 39 H 13.431309 13.001465 10.604252 9.474262 9.314104 40 H 12.396168 11.381498 9.273434 8.418415 7.926520 41 H 9.922818 8.983632 6.847469 5.938801 5.480186 42 H 4.144539 2.665385 1.087203 2.176637 2.904772 43 H 3.898654 3.169932 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053865 3.626881 2.650189 22 C 3.092065 4.135612 4.650920 4.581425 3.877634 23 C 4.717875 5.570412 6.309116 6.613153 6.136977 24 C 4.832092 5.572795 6.002658 6.183075 5.778279 25 C 6.092431 6.659720 6.901217 7.105754 6.848090 26 C 7.170097 7.726142 8.081713 8.394982 8.155449 27 C 8.378354 8.831592 9.054299 9.368292 9.219868 28 C 8.653538 9.007914 9.004731 9.229059 9.165640 29 C 7.795575 8.123156 7.972082 8.082844 8.033436 30 C 6.481398 6.907569 6.852182 6.937598 6.791341 31 C 10.020891 10.304078 10.217809 10.446470 10.450548 32 H 5.575804 6.209448 6.889958 6.476534 5.649858 33 H 5.543308 6.148760 6.025330 4.906011 3.890993 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370380 3.695232 2.727875 37 H 5.536808 6.331521 7.160069 7.571314 7.140292 38 H 7.223357 7.854067 8.393056 8.769644 8.466648 39 H 9.243784 9.698677 9.993614 10.365046 10.216822 40 H 8.290524 8.529883 8.197598 8.226362 8.252832 41 H 5.926689 6.327104 6.120580 6.070893 5.926309 42 H 4.311575 5.250156 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307783 7.332217 9.053352 9.470007 10.900779 33 H 5.003429 6.454740 8.788985 8.599169 9.773280 34 H 2.963987 3.065768 4.268615 4.684824 6.032773 35 H 4.862153 5.264420 6.676021 6.282081 6.995328 36 H 1.085500 2.131134 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292938 4.840251 2.722843 2.734353 2.162113 39 H 8.228065 6.868844 5.068351 4.654513 3.406394 40 H 6.951568 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146680 42 H 2.751551 4.143829 6.478745 6.199403 7.343638 43 H 3.082647 4.110006 6.087918 6.127004 7.400639 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922098 13.243364 13.627519 12.754999 11.378665 33 H 11.051222 12.174168 12.159938 11.019234 9.770178 34 H 6.964217 8.243517 8.690998 7.976438 6.645869 35 H 8.124497 8.980945 8.850547 7.836065 6.842617 36 H 6.262160 7.326721 7.310497 6.225609 4.935245 37 H 2.912492 4.246261 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716921 9.742158 8.658647 7.391390 43 H 8.490023 9.705100 9.958708 9.056265 7.743256 31 32 33 34 35 31 C 0.000000 32 H 15.041370 0.000000 33 H 13.450713 4.167569 0.000000 34 H 10.088249 5.542239 6.116176 0.000000 35 H 9.977900 7.926820 7.016493 4.185972 0.000000 36 H 8.629794 6.874846 4.862089 3.974843 5.106797 37 H 6.624619 9.746137 9.766709 4.959508 7.468615 38 H 4.587105 11.773281 11.261067 6.856930 8.500029 39 H 2.673357 14.056239 13.152367 9.028200 9.903576 40 H 2.673816 13.231945 11.204432 8.591812 7.996058 41 H 4.601124 10.751196 8.889205 6.242747 6.149372 42 H 11.050374 5.193887 2.567922 4.796740 6.233325 43 H 11.319843 4.805304 3.522071 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611045 2.251684 0.000000 39 H 8.325660 4.699123 2.460952 0.000000 40 H 6.548769 6.332366 4.958548 4.300514 0.000000 41 H 4.133214 4.785241 4.295367 4.958039 2.483773 42 H 2.487942 7.486299 8.829333 10.683391 8.927332 43 H 3.234453 6.967944 8.516888 10.571789 9.498283 41 42 43 41 H 0.000000 42 H 6.577006 0.000000 43 H 7.120496 1.780973 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484175894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1304. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3270 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2883 1790. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 -0.000000239 -0.000000803 2 9 -0.000000206 0.000000667 0.000000439 3 9 -0.000000537 0.000001424 0.000000596 4 8 0.000000270 0.000000907 -0.000000877 5 1 0.000000034 0.000001356 -0.000000855 6 7 -0.000000397 0.000002832 -0.000000300 7 7 -0.000000047 0.000002021 -0.000000829 8 7 -0.000000347 0.000001974 -0.000000480 9 7 0.000000098 -0.000000579 -0.000000107 10 7 0.000000461 -0.000003629 0.000000891 11 6 -0.000000455 0.000002502 -0.000000600 12 6 -0.000000329 0.000002198 -0.000000162 13 6 -0.000000072 0.000001367 -0.000000479 14 6 -0.000000167 0.000000561 -0.000000330 15 6 -0.000000019 0.000001016 0.000000334 16 6 -0.000000237 0.000000711 0.000000055 17 6 -0.000000563 0.000000516 0.000000436 18 6 -0.000000411 0.000000917 0.000000975 19 6 -0.000000583 0.000000747 0.000001036 20 6 -0.000000728 0.000001134 0.000000580 21 6 -0.000000061 0.000000455 -0.000000276 22 6 0.000000163 -0.000000139 -0.000000164 23 6 0.000000578 -0.000000927 -0.000000742 24 6 0.000000292 -0.000001096 -0.000000198 25 6 0.000000348 -0.000001598 0.000000007 26 6 0.000000597 -0.000002064 -0.000000278 27 6 0.000000571 -0.000002578 0.000000009 28 6 0.000000416 -0.000002700 0.000000414 29 6 0.000000193 -0.000002151 0.000000686 30 6 0.000000150 -0.000001706 0.000000483 31 6 0.000000340 -0.000003156 0.000000774 32 1 -0.000000246 0.000002765 -0.000000927 33 1 -0.000000569 0.000002297 0.000000164 34 1 -0.000000018 0.000000578 -0.000000297 35 1 -0.000000700 0.000000428 0.000001302 36 1 -0.000000122 0.000000306 0.000000225 37 1 0.000000680 -0.000001179 -0.000000888 38 1 0.000000743 -0.000002036 -0.000000617 39 1 0.000000765 -0.000002937 -0.000000202 40 1 0.000000031 -0.000002248 0.000001103 41 1 0.000000020 -0.000001317 0.000000654 42 1 -0.000000324 0.000001333 -0.000000030 43 1 0.000000080 0.000001271 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000039 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 94 DE= -6.37D-12 DEPred=-4.17D-11 R= 1.53D-01 Trust test= 1.53D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00222 0.00260 0.00928 0.01051 Eigenvalues --- 0.01273 0.01579 0.01635 0.01696 0.01818 Eigenvalues --- 0.01869 0.01913 0.01964 0.02042 0.02071 Eigenvalues --- 0.02118 0.02145 0.02154 0.02183 0.02198 Eigenvalues --- 0.02210 0.02259 0.02268 0.02349 0.02469 Eigenvalues --- 0.02500 0.02549 0.02593 0.02633 0.03036 Eigenvalues --- 0.03315 0.03568 0.04321 0.05248 0.05684 Eigenvalues --- 0.05980 0.06415 0.06613 0.07440 0.08152 Eigenvalues --- 0.08420 0.09148 0.10244 0.10642 0.12729 Eigenvalues --- 0.13797 0.15174 0.15718 0.15891 0.15983 Eigenvalues --- 0.16000 0.16004 0.16012 0.16024 0.16171 Eigenvalues --- 0.16700 0.17096 0.18270 0.20932 0.20998 Eigenvalues --- 0.22011 0.22572 0.22914 0.23108 0.23742 Eigenvalues --- 0.23953 0.24262 0.24586 0.24869 0.24987 Eigenvalues --- 0.25240 0.25811 0.26391 0.27488 0.28676 Eigenvalues --- 0.29862 0.30699 0.31092 0.31637 0.33187 Eigenvalues --- 0.33345 0.34129 0.34398 0.34841 0.35027 Eigenvalues --- 0.35108 0.35231 0.35322 0.35403 0.35445 Eigenvalues --- 0.35453 0.35529 0.35716 0.35783 0.36075 Eigenvalues --- 0.36222 0.36445 0.37970 0.40490 0.42356 Eigenvalues --- 0.42525 0.44586 0.45550 0.45839 0.46400 Eigenvalues --- 0.46559 0.47866 0.49053 0.49380 0.50100 Eigenvalues --- 0.51236 0.51699 0.51914 0.52483 0.53687 Eigenvalues --- 0.55156 0.55875 0.57087 0.58840 0.62232 Eigenvalues --- 0.65014 0.67607 1.29939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.58598472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73427 0.26573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 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0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 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 0.000006 0.000004 NO Predicted change in Energy=-5.200383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606819 5.318281 7.278271 2 9 0 -1.117588 7.949375 3.830007 3 9 0 3.886695 9.618561 3.858106 4 8 0 3.104090 5.630774 4.900759 5 1 0 3.259500 5.388347 3.966187 6 7 0 5.281255 7.428696 0.957492 7 7 0 4.376842 6.028869 2.470985 8 7 0 4.959889 7.077842 3.090272 9 7 0 2.045527 7.545526 8.477220 10 7 0 -0.362068 9.394112 15.463717 11 6 0 4.592474 6.285987 1.193336 12 6 0 5.490410 7.901359 2.173730 13 6 0 4.932934 7.176719 4.541278 14 6 0 3.528684 6.933776 5.059554 15 6 0 2.414499 8.012839 4.918584 16 6 0 1.056032 7.523333 4.579225 17 6 0 0.112343 8.380443 4.146410 18 6 0 0.347010 9.811573 4.260684 19 6 0 1.636149 10.187599 4.203207 20 6 0 2.660900 9.352328 4.356316 21 6 0 3.059342 7.586275 6.291724 22 6 0 2.276065 6.926764 7.357081 23 6 0 0.975917 5.536120 8.857414 24 6 0 1.308881 6.770028 9.345532 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334630 6.521065 11.642175 27 6 0 -0.006392 7.050529 12.876480 28 6 0 0.270967 8.394679 13.152908 29 6 0 0.890064 9.199495 12.190651 30 6 0 1.225439 8.659663 10.957977 31 6 0 -0.079691 8.948468 14.433018 32 1 0 4.240171 5.626617 0.413502 33 1 0 6.002615 8.815465 2.436783 34 1 0 0.824402 6.471848 4.695381 35 1 0 -0.477013 10.448599 4.576549 36 1 0 3.686045 8.378499 6.689134 37 1 0 0.399295 4.753540 9.328243 38 1 0 0.125925 5.475446 11.443474 39 1 0 -0.481450 6.430880 13.628543 40 1 0 1.103128 10.239270 12.412112 41 1 0 1.704690 9.273137 10.204434 42 1 0 5.314116 8.155706 4.821088 43 1 0 5.575872 6.399896 4.964207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948761 5.275397 0.000000 4 O 2.827018 4.934063 4.195478 0.000000 5 H 3.702183 5.073097 4.277822 0.977930 0.000000 6 N 7.609702 7.033323 3.892797 4.849941 4.159659 7 N 5.593564 5.976959 3.879463 2.771674 1.973411 8 N 5.646102 6.184052 2.862964 2.969151 2.552047 9 N 2.567209 5.636043 5.387354 4.192601 5.145539 10 N 9.353633 11.747395 12.360929 11.736825 12.702563 11 C 6.846680 6.505667 4.324948 4.048404 3.204884 12 C 6.914543 6.812576 2.890987 4.276303 3.808555 13 C 4.691263 6.140986 2.742979 2.421537 2.515826 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671663 3.696574 2.422874 2.479937 2.917027 16 C 3.528522 2.338260 3.594808 2.807081 3.128778 17 C 4.628049 1.341141 3.982686 4.132828 4.346230 18 C 5.557214 2.407968 3.567730 5.048789 5.304174 19 C 5.759091 3.568191 2.346883 4.837983 5.071910 20 C 5.091408 4.064757 1.349692 3.787189 4.027861 21 C 2.868256 4.861958 3.276766 2.400160 3.206099 22 C 1.743937 5.000286 4.699226 2.898057 3.851238 23 C 1.714405 5.956625 7.080398 4.493684 5.400064 24 C 2.543601 6.140002 6.698590 4.927137 5.886536 25 C 3.989321 7.170783 7.764351 6.382783 7.345898 26 C 4.702002 8.073350 9.099636 7.342290 8.292088 27 C 6.078082 9.158677 10.152930 8.677726 9.634430 28 C 6.764620 9.436252 10.048120 9.152252 10.117569 29 C 6.301511 8.688718 8.864915 8.413097 9.369145 30 C 4.985030 7.536726 7.642640 7.028044 7.982734 31 C 8.198352 10.700433 11.314151 10.583360 11.548992 32 H 7.358985 6.765596 5.284492 4.628841 3.693245 33 H 7.415748 7.306742 2.672497 4.961339 4.648537 34 H 2.934998 2.589070 4.469952 2.438557 2.763223 35 H 6.161317 2.685848 4.499675 6.011726 6.319828 36 H 3.746357 5.606571 3.097214 3.329707 4.066619 37 H 2.445289 6.537959 8.108810 5.261946 6.110270 38 H 4.423422 8.101328 9.425847 7.190321 8.107817 39 H 6.776777 9.935884 11.167069 9.469450 10.413583 40 H 7.129247 9.155748 9.016903 9.036731 9.975722 41 H 4.920660 7.095838 6.719847 6.584383 7.511641 42 H 5.275678 6.510885 2.259382 3.356463 3.551137 43 H 4.719975 6.963454 3.799550 2.589456 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618922 6.142592 0.000000 10 N 15.688866 14.233524 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192206 14.598068 13 C 3.609480 2.431647 1.454621 4.895383 12.339106 14 C 4.488135 2.870351 2.438682 3.775505 11.377075 15 C 4.924405 3.711828 3.270467 3.608104 10.991682 16 C 5.565826 4.207835 4.201850 4.021686 11.134765 17 C 6.147574 5.150038 5.129415 4.815620 11.372512 18 C 6.398121 5.809597 5.488334 5.079283 11.233211 19 C 5.606515 5.273237 4.685772 5.041362 11.463925 20 C 4.703044 4.188593 3.472968 4.541483 11.511492 21 C 5.780636 4.331208 3.757642 2.409539 9.954888 22 C 7.087866 5.393831 5.042955 1.300279 8.874971 23 C 9.193832 7.252280 7.176967 2.307884 7.766438 24 C 9.304451 7.564463 7.249337 1.377683 6.863678 25 C 10.632736 8.976961 8.576166 2.459519 5.388706 26 C 11.809122 10.034564 9.738484 3.740806 4.831560 27 C 13.044712 11.337145 10.974268 4.879435 3.508943 28 C 13.219844 11.685835 11.179297 5.072689 2.596043 29 C 12.190248 10.801962 10.192241 4.226142 3.509797 30 C 10.861613 9.427696 8.851501 2.840423 4.833351 31 C 14.582155 13.094845 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182818 33 H 2.152160 3.226364 2.129239 7.331996 14.510170 34 H 5.894990 4.214735 4.477260 4.116581 11.220714 35 H 7.441440 6.894006 6.567414 5.477799 10.938720 36 H 6.024827 4.877575 4.033137 2.565617 9.716583 37 H 10.052834 8.029280 8.069305 3.351046 7.730370 38 H 11.846874 9.943949 9.783193 4.094968 5.635285 39 H 13.955641 12.176030 11.877789 5.845013 3.487529 40 H 12.512569 11.281430 10.571940 4.860838 3.489038 41 H 10.084628 8.801812 8.125696 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125110 43 H 4.147167 2.791324 2.085827 5.110486 12.428362 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621128 1.516426 0.000000 15 C 4.647910 4.124061 2.680293 1.557453 0.000000 16 C 5.049920 5.058955 3.892550 2.586948 1.483311 17 C 5.760119 5.748443 4.984271 3.820741 2.455871 18 C 6.313664 5.870167 5.296403 4.363824 2.818295 19 C 5.746457 4.919451 4.477553 3.860361 2.418093 20 C 4.810184 3.856828 3.151131 2.664017 1.473462 21 C 5.480401 4.792415 2.596563 1.471149 1.575847 22 C 6.615746 6.176486 3.879455 2.616818 2.673012 23 C 8.507636 8.405155 6.081001 4.784747 4.870117 24 C 8.801965 8.378535 6.031584 4.829488 4.729148 25 C 10.202453 9.648816 7.308519 6.184284 5.972971 26 C 11.285511 10.869165 8.485106 7.328248 7.194298 27 C 12.578949 12.061825 9.689606 8.579903 8.373462 28 C 12.890049 12.166688 9.868005 8.845866 8.517313 29 C 11.964001 11.098966 8.885343 7.934000 7.524295 30 C 10.598089 9.794285 7.557689 6.563157 6.189226 31 C 14.290106 13.506021 11.229961 10.244081 9.880326 32 H 1.080290 3.136232 4.463325 4.878593 5.415062 33 H 3.151653 1.080343 2.873780 4.066942 4.436003 34 H 5.147546 5.493074 4.171405 2.767515 2.225507 35 H 7.380594 6.918967 6.322497 5.350971 3.796150 36 H 5.950128 4.885926 2.759039 2.183465 2.210291 37 H 9.279433 9.328198 7.024294 5.724353 5.842018 38 H 11.210369 10.981389 8.581490 7.379697 7.365468 39 H 13.431309 13.001468 10.604254 9.474263 9.314102 40 H 12.396165 11.381500 9.273438 8.418416 7.926515 41 H 9.922815 8.983633 6.847471 5.938801 5.480182 42 H 4.144538 2.665385 1.087203 2.176637 2.904771 43 H 3.898656 3.169930 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053865 3.626881 2.650189 22 C 3.092064 4.135611 4.650920 4.581425 3.877634 23 C 4.717874 5.570412 6.309117 6.613154 6.136977 24 C 4.832089 5.572791 6.002656 6.183073 5.778278 25 C 6.092427 6.659714 6.901212 7.105751 6.848087 26 C 7.170093 7.726137 8.081709 8.394979 8.155448 27 C 8.378349 8.831585 9.054293 9.368288 9.219866 28 C 8.653532 9.007905 9.004722 9.229053 9.165636 29 C 7.795567 8.123146 7.972072 8.082837 8.033431 30 C 6.481391 6.907561 6.852173 6.937592 6.791337 31 C 10.020884 10.304069 10.217799 10.446463 10.450544 32 H 5.575798 6.209438 6.889947 6.476523 5.649850 33 H 5.543316 6.148770 6.025339 4.906020 3.891001 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370381 3.695233 2.727875 37 H 5.536808 6.331521 7.160070 7.571315 7.140292 38 H 7.223355 7.854064 8.393054 8.769642 8.466647 39 H 9.243779 9.698671 9.993609 10.365043 10.216820 40 H 8.290515 8.529872 8.197586 8.226353 8.252827 41 H 5.926681 6.327095 6.120570 6.070886 5.926305 42 H 4.311574 5.250156 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307781 7.332215 9.053352 9.470006 10.900777 33 H 5.003432 6.454743 8.788987 8.599172 9.773284 34 H 2.963986 3.065766 4.268614 4.684820 6.032768 35 H 4.862154 5.264420 6.676022 6.282078 6.995322 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292938 4.840251 2.722843 2.734353 2.162113 39 H 8.228065 6.868844 5.068351 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199404 7.343639 43 H 3.082648 4.110008 6.087919 6.127007 7.400644 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627516 12.754996 11.378662 33 H 11.051225 12.174172 12.159942 11.019238 9.770181 34 H 6.964212 8.243512 8.690992 7.976431 6.645862 35 H 8.124492 8.980937 8.850537 7.836052 6.842607 36 H 6.262161 7.326721 7.310498 6.225611 4.935246 37 H 2.912492 4.246260 5.282274 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716922 9.742160 8.658649 7.391392 43 H 8.490027 9.705105 9.958714 9.056271 7.743262 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088241 5.542236 6.116183 0.000000 35 H 9.977888 7.926809 7.016502 4.185972 0.000000 36 H 8.629795 6.874843 4.862091 3.974842 5.106798 37 H 6.624619 9.746138 9.766712 4.959508 7.468616 38 H 4.587105 11.773281 11.261070 6.856927 8.500027 39 H 2.673357 14.056239 13.152370 9.028195 9.903569 40 H 2.673816 13.231940 11.204436 8.591804 7.996044 41 H 4.601125 10.751192 8.889209 6.242740 6.149361 42 H 11.050377 5.193887 2.567922 4.796740 6.233325 43 H 11.319849 4.805307 3.522067 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611045 2.251684 0.000000 39 H 8.325660 4.699123 2.460952 0.000000 40 H 6.548770 6.332366 4.958549 4.300514 0.000000 41 H 4.133216 4.785241 4.295367 4.958039 2.483773 42 H 2.487941 7.486298 8.829333 10.683393 8.927335 43 H 3.234454 6.967945 8.516891 10.571794 9.498290 41 42 43 41 H 0.000000 42 H 6.577008 0.000000 43 H 7.120502 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486116155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3335 3255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2496 1726. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 -0.000000234 -0.000000798 2 9 -0.000000160 0.000000664 0.000000434 3 9 -0.000000517 0.000001402 0.000000593 4 8 0.000000229 0.000000880 -0.000000880 5 1 0.000000069 0.000001339 -0.000000831 6 7 -0.000000420 0.000002889 -0.000000329 7 7 0.000000097 0.000001948 -0.000000773 8 7 -0.000000361 0.000002002 -0.000000529 9 7 0.000000156 -0.000000569 -0.000000043 10 7 0.000000504 -0.000003658 0.000000885 11 6 -0.000000382 0.000002425 -0.000000580 12 6 -0.000000481 0.000002255 -0.000000103 13 6 -0.000000071 0.000001373 -0.000000519 14 6 -0.000000136 0.000000575 -0.000000359 15 6 0.000000021 0.000001034 0.000000299 16 6 -0.000000274 0.000000679 0.000000058 17 6 -0.000000647 0.000000616 0.000000409 18 6 -0.000000349 0.000000886 0.000000969 19 6 -0.000000604 0.000000662 0.000001039 20 6 -0.000000778 0.000001258 0.000000600 21 6 -0.000000072 0.000000441 -0.000000174 22 6 0.000000115 -0.000000157 -0.000000200 23 6 0.000000548 -0.000000906 -0.000000748 24 6 0.000000291 -0.000001134 -0.000000222 25 6 0.000000344 -0.000001585 0.000000009 26 6 0.000000571 -0.000002055 -0.000000294 27 6 0.000000553 -0.000002655 -0.000000014 28 6 0.000000441 -0.000002741 0.000000361 29 6 0.000000257 -0.000002113 0.000000652 30 6 0.000000162 -0.000001729 0.000000460 31 6 0.000000283 -0.000003078 0.000000902 32 1 -0.000000211 0.000002741 -0.000000942 33 1 -0.000000615 0.000002319 0.000000145 34 1 -0.000000015 0.000000532 -0.000000300 35 1 -0.000000699 0.000000430 0.000001302 36 1 -0.000000111 0.000000328 0.000000207 37 1 0.000000682 -0.000001167 -0.000000909 38 1 0.000000716 -0.000002023 -0.000000622 39 1 0.000000749 -0.000002931 -0.000000199 40 1 0.000000052 -0.000002241 0.000001121 41 1 0.000000026 -0.000001314 0.000000664 42 1 -0.000000309 0.000001339 -0.000000027 43 1 0.000000052 0.000001274 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000068 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 95 DE= -5.91D-12 DEPred=-5.20D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00207 0.00439 0.00942 0.01070 Eigenvalues --- 0.01289 0.01583 0.01638 0.01698 0.01819 Eigenvalues --- 0.01871 0.01902 0.01967 0.02050 0.02078 Eigenvalues --- 0.02117 0.02145 0.02154 0.02184 0.02198 Eigenvalues --- 0.02209 0.02263 0.02268 0.02376 0.02489 Eigenvalues --- 0.02502 0.02551 0.02592 0.02629 0.03067 Eigenvalues --- 0.03270 0.03580 0.04315 0.05258 0.05680 Eigenvalues --- 0.05984 0.06424 0.06748 0.07489 0.08145 Eigenvalues --- 0.08419 0.09173 0.10320 0.10881 0.12706 Eigenvalues --- 0.13855 0.15396 0.15743 0.15909 0.15983 Eigenvalues --- 0.16001 0.16006 0.16016 0.16030 0.16179 Eigenvalues --- 0.16722 0.17330 0.18441 0.20933 0.20998 Eigenvalues --- 0.22002 0.22689 0.22912 0.23135 0.23774 Eigenvalues --- 0.23950 0.24315 0.24591 0.24889 0.24984 Eigenvalues --- 0.25217 0.25838 0.26429 0.27437 0.28671 Eigenvalues --- 0.29865 0.30553 0.31201 0.31663 0.33214 Eigenvalues --- 0.33373 0.33806 0.34399 0.34875 0.35026 Eigenvalues --- 0.35107 0.35232 0.35334 0.35403 0.35443 Eigenvalues --- 0.35452 0.35537 0.35685 0.35772 0.36023 Eigenvalues --- 0.36149 0.36470 0.37872 0.40552 0.42372 Eigenvalues --- 0.42525 0.44264 0.45568 0.45846 0.46446 Eigenvalues --- 0.46662 0.47860 0.49111 0.49605 0.49793 Eigenvalues --- 0.51238 0.51923 0.52186 0.52489 0.53745 Eigenvalues --- 0.55165 0.55923 0.57100 0.58837 0.62274 Eigenvalues --- 0.65055 0.67388 1.29927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.61772515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37703560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 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D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.941401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606802 5.318294 7.278262 2 9 0 -1.117594 7.949366 3.829991 3 9 0 3.886681 9.618569 3.858095 4 8 0 3.104092 5.630782 4.900762 5 1 0 3.259521 5.388345 3.966196 6 7 0 5.281256 7.428685 0.957496 7 7 0 4.376886 6.028844 2.471002 8 7 0 4.959897 7.077843 3.090279 9 7 0 2.045520 7.545532 8.477218 10 7 0 -0.362036 9.394097 15.463735 11 6 0 4.592513 6.285955 1.193350 12 6 0 5.490392 7.901368 2.173730 13 6 0 4.932931 7.176733 4.541284 14 6 0 3.528680 6.933786 5.059553 15 6 0 2.414490 8.012842 4.918574 16 6 0 1.056026 7.523331 4.579211 17 6 0 0.112335 8.380438 4.146398 18 6 0 0.346995 9.811569 4.260675 19 6 0 1.636133 10.187599 4.203199 20 6 0 2.660887 9.352333 4.356307 21 6 0 3.059330 7.586286 6.291720 22 6 0 2.276053 6.926774 7.357076 23 6 0 0.975902 5.536129 8.857406 24 6 0 1.308872 6.770034 9.345528 25 6 0 0.949583 7.317672 10.667249 26 6 0 0.334603 6.521073 11.642164 27 6 0 -0.006410 7.050532 12.876474 28 6 0 0.270983 8.394672 13.152917 29 6 0 0.890103 9.199482 12.190671 30 6 0 1.225469 8.659655 10.957992 31 6 0 -0.079665 8.948456 14.433032 32 1 0 4.240234 5.626565 0.413522 33 1 0 6.002565 8.815495 2.436774 34 1 0 0.824402 6.471843 4.695363 35 1 0 -0.477029 10.448592 4.576542 36 1 0 3.686026 8.378516 6.689130 37 1 0 0.399280 4.753548 9.328234 38 1 0 0.125870 5.475461 11.443450 39 1 0 -0.481487 6.430887 13.628527 40 1 0 1.103193 10.239249 12.412143 41 1 0 1.704738 9.273125 10.204457 42 1 0 5.314106 8.155725 4.821087 43 1 0 5.575872 6.399918 4.964223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122055 0.000000 3 F 5.948761 5.275396 0.000000 4 O 2.827018 4.934067 4.195479 0.000000 5 H 3.702184 5.073118 4.277828 0.977930 0.000000 6 N 7.609694 7.033322 3.892802 4.849932 4.159648 7 N 5.593567 5.977003 3.879491 2.771677 1.973410 8 N 5.646100 6.184062 2.862975 2.969149 2.552040 9 N 2.567209 5.636053 5.387360 4.192599 5.145540 10 N 9.353634 11.747429 12.360940 11.736821 12.702564 11 C 6.846677 6.505701 4.324972 4.048401 3.204878 12 C 6.914535 6.812561 2.890978 4.276295 3.808544 13 C 4.691266 6.140990 2.742982 2.421537 2.515822 14 C 3.350537 4.912340 2.963060 1.379605 1.912137 15 C 3.671659 3.696574 2.422874 2.479936 2.917035 16 C 3.528515 2.338260 3.594807 2.807082 3.128793 17 C 4.628037 1.341141 3.982685 4.132830 4.346249 18 C 5.557199 2.407968 3.567730 5.048789 5.304191 19 C 5.759080 3.568191 2.346883 4.837983 5.071923 20 C 5.091403 4.064756 1.349692 3.787189 4.027872 21 C 2.868256 4.861957 3.276768 2.400159 3.206101 22 C 1.743937 5.000286 4.699229 2.898055 3.851239 23 C 1.714405 5.956621 7.080399 4.493683 5.400064 24 C 2.543601 6.140009 6.698595 4.927135 5.886537 25 C 3.989321 7.170798 7.764357 6.382780 7.345899 26 C 4.702001 8.073348 9.099641 7.342288 8.292088 27 C 6.078082 9.158683 10.152937 8.677724 9.634430 28 C 6.764621 9.436280 10.048129 9.152249 10.117569 29 C 6.301511 8.688763 8.864927 8.413093 9.369146 30 C 4.985031 7.536767 7.642650 7.028040 7.982736 31 C 8.198353 10.700465 11.314161 10.583357 11.548992 32 H 7.358984 6.765648 5.284523 4.628840 3.693242 33 H 7.415737 7.306702 2.672461 4.961328 4.648524 34 H 2.934995 2.589071 4.469950 2.438557 2.763234 35 H 6.161298 2.685850 4.499675 6.011725 6.319845 36 H 3.746359 5.606568 3.097216 3.329707 4.066620 37 H 2.445288 6.537953 8.108811 5.261944 6.110270 38 H 4.423422 8.101306 9.425850 7.190320 8.107817 39 H 6.776776 9.935880 11.167074 9.469448 10.413582 40 H 7.129247 9.155806 9.016916 9.036726 9.975723 41 H 4.920661 7.095894 6.719860 6.584379 7.511643 42 H 5.275683 6.510885 2.259382 3.356464 3.551134 43 H 4.719979 6.963459 3.799552 2.589458 2.717502 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618931 6.142592 0.000000 10 N 15.688867 14.233531 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818468 15.422450 12 C 1.321511 2.198775 1.341523 7.192199 14.598061 13 C 3.609480 2.431646 1.454621 4.895379 12.339097 14 C 4.488131 2.870361 2.438682 3.775504 11.377073 15 C 4.924401 3.711853 3.270471 3.608111 10.991696 16 C 5.565819 4.207867 4.201855 4.021698 11.134789 17 C 6.147575 5.150082 5.129425 4.815629 11.372539 18 C 6.398129 5.809643 5.488346 5.079286 11.233234 19 C 5.606525 5.273280 4.685785 5.041364 11.463942 20 C 4.703049 4.188628 3.472978 4.541488 11.511505 21 C 5.780634 4.331220 3.757644 2.409538 9.954887 22 C 7.087861 5.393839 5.042955 1.300279 8.874971 23 C 9.193825 7.252284 7.176966 2.307883 7.766439 24 C 9.304447 7.564469 7.249336 1.377683 6.863679 25 C 10.632733 8.976968 8.576165 2.459519 5.388707 26 C 11.809118 10.034569 9.738484 3.740807 4.831560 27 C 13.044709 11.337150 10.974268 4.879436 3.508944 28 C 13.219843 11.685841 11.179294 5.072689 2.596043 29 C 12.190248 10.801970 10.192237 4.226141 3.509797 30 C 10.861612 9.427704 8.851497 2.840422 4.833352 31 C 14.582155 13.094852 12.552068 6.477370 1.157876 32 H 2.151109 2.100887 3.128762 8.574521 16.182833 33 H 2.152159 3.226364 2.129240 7.331983 14.510156 34 H 5.894976 4.214757 4.477259 4.116597 11.220741 35 H 7.441450 6.894053 6.567427 5.477799 10.938745 36 H 6.024829 4.877586 4.033141 2.565615 9.716579 37 H 10.052825 8.029282 8.069303 3.351046 7.730373 38 H 11.846870 9.943953 9.783195 4.094971 5.635285 39 H 13.955638 12.176034 11.877789 5.845014 3.487530 40 H 12.512570 11.281439 10.571935 4.860836 3.489039 41 H 10.084629 8.801822 8.125691 2.466590 5.652096 42 H 3.931539 3.305284 2.069539 4.941992 12.125102 43 H 4.147170 2.791311 2.085827 5.110474 12.428338 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481096 2.537947 0.000000 14 C 4.061890 3.621119 1.516426 0.000000 15 C 4.647926 4.124047 2.680293 1.557452 0.000000 16 C 5.049940 5.058938 3.892552 2.586950 1.483312 17 C 5.760152 5.748428 4.984274 3.820742 2.455871 18 C 6.313704 5.870156 5.296405 4.363823 2.818294 19 C 5.746495 4.919442 4.477555 3.860359 2.418092 20 C 4.810213 3.856817 3.151132 2.664017 1.473462 21 C 5.480409 4.792409 2.596563 1.471149 1.575848 22 C 6.615750 6.176479 3.879454 2.616818 2.673013 23 C 8.507636 8.405147 6.081000 4.784747 4.870117 24 C 8.801968 8.378527 6.031581 4.829487 4.729153 25 C 10.202457 9.648809 7.308514 6.184284 5.972979 26 C 11.285513 10.869160 8.485105 7.328249 7.194302 27 C 12.578953 12.061819 9.689603 8.579904 8.373468 28 C 12.890056 12.166681 9.867996 8.845864 8.517324 29 C 11.964010 11.098958 8.885330 7.933997 7.524311 30 C 10.598098 9.794276 7.557677 6.563154 6.189242 31 C 14.290113 13.506014 11.229951 10.244079 9.880339 32 H 1.080290 3.136232 4.463325 4.878600 5.415086 33 H 3.151653 1.080343 2.873781 4.066928 4.435974 34 H 5.147554 5.493054 4.171406 2.767516 2.225507 35 H 7.380637 6.918957 6.322498 5.350968 3.796149 36 H 5.950136 4.885923 2.759039 2.183466 2.210291 37 H 9.279430 9.328190 7.024294 5.724353 5.842018 38 H 11.210368 10.981386 8.581496 7.379700 7.365467 39 H 13.431311 13.001463 10.604254 9.474264 9.314105 40 H 12.396177 11.381490 9.273420 8.418412 7.926535 41 H 9.922827 8.983623 6.847454 5.938797 5.480203 42 H 4.144540 2.665385 1.087203 2.176637 2.904771 43 H 3.898649 3.169939 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636261 3.730665 4.053860 3.626877 2.650188 22 C 3.092067 4.135610 4.650914 4.581421 3.877634 23 C 4.717875 5.570407 6.309108 6.613147 6.136976 24 C 4.832098 5.572796 6.002655 6.183073 5.778282 25 C 6.092440 6.659726 6.901219 7.105756 6.848094 26 C 7.170097 7.726135 8.081702 8.394975 8.155449 27 C 8.378358 8.831590 9.054293 9.368289 9.219870 28 C 8.653552 9.007928 9.004740 9.229066 9.165648 29 C 7.795597 8.123182 7.972104 8.082860 8.033448 30 C 6.481419 6.907594 6.852203 6.937614 6.791353 31 C 10.020907 10.304094 10.217820 10.446479 10.450557 32 H 5.575829 6.209487 6.890004 6.476576 5.649888 33 H 5.543282 6.148732 6.025300 4.905982 3.890966 34 H 1.082944 2.109771 3.401564 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161702 3.331187 36 H 3.478505 4.385973 4.370372 3.695225 2.727873 37 H 5.536807 6.331516 7.160060 7.571307 7.140290 38 H 7.223347 7.854047 8.393032 8.769628 8.466643 39 H 9.243782 9.698668 9.993600 10.365038 10.216821 40 H 8.290553 8.529920 8.197632 8.226387 8.252850 41 H 5.926720 6.327142 6.120616 6.070920 5.926328 42 H 4.311574 5.250155 5.265745 4.247091 2.947450 43 H 4.673253 5.868691 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022624 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488880 5.518125 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705809 4.230831 32 H 6.307793 7.332223 9.053354 9.470013 10.900786 33 H 5.003418 6.454729 8.788976 8.599160 9.773271 34 H 2.963991 3.065774 4.268620 4.684834 6.032787 35 H 4.862146 5.264412 6.676008 6.282074 6.995326 36 H 1.085500 2.131134 4.486129 3.910822 4.943576 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068350 4.654513 3.406394 40 H 6.951566 6.156444 5.896753 4.634855 3.406445 41 H 4.471002 3.733544 4.038674 2.675805 2.146680 42 H 2.751552 4.143830 6.478747 6.199404 7.343637 43 H 3.082645 4.110003 6.087916 6.126998 7.400630 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438168 2.455942 3.723262 32 H 11.922102 13.243370 13.627529 12.755013 11.378678 33 H 11.051216 12.174162 12.159928 11.019220 9.770164 34 H 6.964222 8.243525 8.691016 7.976464 6.645894 35 H 8.124479 8.980933 8.850554 7.836088 6.842638 36 H 6.262163 7.326722 7.310494 6.225602 4.935237 37 H 2.912490 4.246260 5.282276 5.310441 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602014 9.716923 9.742154 8.658637 7.391381 43 H 8.490022 9.705095 9.958694 9.056243 7.743235 31 32 33 34 35 31 C 0.000000 32 H 15.041381 0.000000 33 H 13.450703 4.167569 0.000000 34 H 10.088268 5.542253 6.116151 0.000000 35 H 9.977910 7.926869 7.016463 4.185973 0.000000 36 H 8.629791 6.874855 4.862081 3.974846 5.106786 37 H 6.624621 9.746137 9.766700 4.959513 7.468602 38 H 4.587105 11.773281 11.261065 6.856924 8.499996 39 H 2.673357 14.056243 13.152362 9.028203 9.903555 40 H 2.673816 13.231961 11.204415 8.591843 7.996097 41 H 4.601125 10.751212 8.889187 6.242780 6.149411 42 H 11.050370 5.193889 2.567922 4.796740 6.233321 43 H 11.319827 4.805298 3.522084 4.759614 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611052 2.251678 0.000000 39 H 8.325663 4.699121 2.460952 0.000000 40 H 6.548758 6.332370 4.958549 4.300514 0.000000 41 H 4.133202 4.785245 4.295367 4.958039 2.483773 42 H 2.487944 7.486301 8.829344 10.683397 8.927317 43 H 3.234450 6.967943 8.516897 10.571789 9.498254 41 42 43 41 H 0.000000 42 H 6.576990 0.000000 43 H 7.120467 1.780973 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267946 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5478520707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000009 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2460 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2880 1737. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000000300 -0.000000917 2 9 -0.000000377 0.000000631 0.000000385 3 9 -0.000000524 0.000001450 0.000000566 4 8 0.000000447 0.000001085 -0.000000910 5 1 0.000000007 0.000001317 -0.000000857 6 7 -0.000000476 0.000002787 -0.000000395 7 7 -0.000000064 0.000001836 -0.000000844 8 7 -0.000000508 0.000001944 -0.000000275 9 7 -0.000000018 -0.000000556 -0.000000037 10 7 0.000000481 -0.000003567 0.000001020 11 6 -0.000000362 0.000002814 -0.000000544 12 6 -0.000000173 0.000002086 -0.000000473 13 6 -0.000000235 0.000001393 -0.000000335 14 6 -0.000000217 0.000000449 -0.000000207 15 6 -0.000000111 0.000001050 0.000000382 16 6 -0.000000144 0.000000800 0.000000086 17 6 -0.000000240 0.000000373 0.000000563 18 6 -0.000000656 0.000000975 0.000000979 19 6 -0.000000752 0.000001132 0.000000953 20 6 -0.000000464 0.000000656 0.000000735 21 6 0.000000002 0.000000405 -0.000000671 22 6 0.000000169 -0.000000168 -0.000000062 23 6 0.000000628 -0.000000958 -0.000000758 24 6 0.000000382 -0.000000936 -0.000000173 25 6 0.000000342 -0.000001587 -0.000000016 26 6 0.000000620 -0.000002103 -0.000000333 27 6 0.000000547 -0.000002444 0.000000108 28 6 0.000000437 -0.000002569 0.000000543 29 6 0.000000130 -0.000002198 0.000000792 30 6 0.000000127 -0.000001726 0.000000510 31 6 0.000000339 -0.000003361 0.000000367 32 1 -0.000000236 0.000002786 -0.000000821 33 1 -0.000000531 0.000002333 0.000000230 34 1 -0.000000029 0.000000717 -0.000000297 35 1 -0.000000663 0.000000363 0.000001260 36 1 -0.000000136 0.000000252 0.000000263 37 1 0.000000677 -0.000001192 -0.000000880 38 1 0.000000758 -0.000002016 -0.000000609 39 1 0.000000779 -0.000002935 -0.000000215 40 1 0.000000030 -0.000002304 0.000001087 41 1 0.000000025 -0.000001333 0.000000652 42 1 -0.000000363 0.000001319 -0.000000061 43 1 0.000000103 0.000001299 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000070 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 96 DE= -1.32D-11 DEPred=-1.94D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00223 0.00275 0.00935 0.01054 Eigenvalues --- 0.01287 0.01581 0.01635 0.01697 0.01818 Eigenvalues --- 0.01869 0.01912 0.01966 0.02045 0.02073 Eigenvalues --- 0.02118 0.02145 0.02154 0.02183 0.02198 Eigenvalues --- 0.02210 0.02261 0.02268 0.02357 0.02480 Eigenvalues --- 0.02499 0.02549 0.02591 0.02630 0.03059 Eigenvalues --- 0.03305 0.03570 0.04344 0.05254 0.05681 Eigenvalues --- 0.05979 0.06430 0.06636 0.07439 0.08147 Eigenvalues --- 0.08422 0.09157 0.10325 0.10727 0.12762 Eigenvalues --- 0.13795 0.15371 0.15725 0.15890 0.15986 Eigenvalues --- 0.16004 0.16007 0.16013 0.16024 0.16185 Eigenvalues --- 0.16753 0.17196 0.18376 0.20915 0.20989 Eigenvalues --- 0.22005 0.22567 0.22917 0.23129 0.23743 Eigenvalues --- 0.23955 0.24270 0.24602 0.24876 0.24990 Eigenvalues --- 0.25237 0.25817 0.26428 0.27496 0.28672 Eigenvalues --- 0.29849 0.30877 0.31128 0.31631 0.33173 Eigenvalues --- 0.33357 0.33949 0.34378 0.34861 0.35030 Eigenvalues --- 0.35116 0.35234 0.35335 0.35404 0.35444 Eigenvalues --- 0.35452 0.35531 0.35728 0.35782 0.36073 Eigenvalues --- 0.36208 0.36565 0.37878 0.40540 0.42392 Eigenvalues --- 0.42525 0.44320 0.45494 0.45829 0.46408 Eigenvalues --- 0.46594 0.47869 0.49083 0.49504 0.49993 Eigenvalues --- 0.51192 0.51783 0.51929 0.52447 0.53775 Eigenvalues --- 0.55306 0.55993 0.57148 0.58795 0.62315 Eigenvalues --- 0.65076 0.67690 1.29945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.55313722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00620210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R43 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87049 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 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0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.041911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318275 7.278276 2 9 0 -1.117584 7.949374 3.830013 3 9 0 3.886701 9.618558 3.858111 4 8 0 3.104091 5.630771 4.900759 5 1 0 3.259491 5.388349 3.966184 6 7 0 5.281253 7.428702 0.957490 7 7 0 4.376820 6.028883 2.470978 8 7 0 4.959885 7.077843 3.090269 9 7 0 2.045530 7.545524 8.477221 10 7 0 -0.362082 9.394120 15.463710 11 6 0 4.592454 6.286003 1.193330 12 6 0 5.490418 7.901356 2.173730 13 6 0 4.932935 7.176714 4.541276 14 6 0 3.528687 6.933772 5.059555 15 6 0 2.414503 8.012837 4.918589 16 6 0 1.056035 7.523332 4.579232 17 6 0 0.112348 8.380441 4.146415 18 6 0 0.347015 9.811572 4.260685 19 6 0 1.636154 10.187597 4.203209 20 6 0 2.660905 9.352326 4.356320 21 6 0 3.059349 7.586270 6.291726 22 6 0 2.276071 6.926760 7.357084 23 6 0 0.975927 5.536115 8.857418 24 6 0 1.308885 6.770026 9.345534 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334634 6.521064 11.642177 27 6 0 -0.006392 7.050530 12.876481 28 6 0 0.270960 8.394683 13.152904 29 6 0 0.890053 9.199499 12.190645 30 6 0 1.225432 8.659665 10.957974 31 6 0 -0.079702 8.948473 14.433012 32 1 0 4.240139 5.626643 0.413493 33 1 0 6.002638 8.815453 2.436786 34 1 0 0.824404 6.471847 4.695391 35 1 0 -0.477008 10.448599 4.576548 36 1 0 3.686053 8.378493 6.689137 37 1 0 0.399306 4.753534 9.328249 38 1 0 0.125935 5.475443 11.443479 39 1 0 -0.481447 6.430881 13.628544 40 1 0 1.103112 10.239275 12.412103 41 1 0 1.704681 9.273139 10.204429 42 1 0 5.314121 8.155699 4.821088 43 1 0 5.575874 6.399888 4.964199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948762 5.275399 0.000000 4 O 2.827018 4.934061 4.195478 0.000000 5 H 3.702182 5.073083 4.277820 0.977930 0.000000 6 N 7.609706 7.033321 3.892794 4.849944 4.159664 7 N 5.593561 5.976934 3.879448 2.771672 1.973411 8 N 5.646101 6.184045 2.862959 2.969152 2.552050 9 N 2.567210 5.636039 5.387351 4.192602 5.145538 10 N 9.353633 11.747382 12.360924 11.736826 12.702562 11 C 6.846680 6.505646 4.324936 4.048406 3.204886 12 C 6.914546 6.812582 2.890991 4.276307 3.808561 13 C 4.691262 6.140984 2.742977 2.421536 2.515829 14 C 3.350535 4.912337 2.963059 1.379605 1.912134 15 C 3.671665 3.696574 2.422874 2.479938 2.917022 16 C 3.528526 2.338260 3.594809 2.807081 3.128770 17 C 4.628055 1.341141 3.982687 4.132826 4.346218 18 C 5.557221 2.407968 3.567730 5.048788 5.304163 19 C 5.759097 3.568192 2.346883 4.837983 5.071902 20 C 5.091411 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861959 3.276765 2.400160 3.206097 22 C 1.743937 5.000286 4.699225 2.898057 3.851237 23 C 1.714405 5.956627 7.080397 4.493684 5.400062 24 C 2.543601 6.139999 6.698587 4.927138 5.886535 25 C 3.989321 7.170776 7.764347 6.382784 7.345897 26 C 4.702002 8.073346 9.099634 7.342291 8.292087 27 C 6.078082 9.158671 10.152927 8.677727 9.634429 28 C 6.764620 9.436241 10.048115 9.152253 10.117568 29 C 6.301511 8.688705 8.864910 8.413098 9.369144 30 C 4.985030 7.536714 7.642635 7.028044 7.982733 31 C 8.198352 10.700420 11.314146 10.583361 11.548991 32 H 7.358984 6.765565 5.284477 4.628842 3.693246 33 H 7.415753 7.306759 2.672514 4.961344 4.648543 34 H 2.934998 2.589070 4.469954 2.438557 2.763215 35 H 6.161326 2.685848 4.499675 6.011726 6.319818 36 H 3.746357 5.606573 3.097212 3.329707 4.066619 37 H 2.445289 6.537962 8.108809 5.261946 6.110269 38 H 4.423423 8.101329 9.425845 7.190322 8.107817 39 H 6.776777 9.935880 11.167066 9.469451 10.413582 40 H 7.129246 9.155731 9.016897 9.036732 9.975721 41 H 4.920660 7.095824 6.719842 6.584384 7.511640 42 H 5.275676 6.510885 2.259382 3.356463 3.551140 43 H 4.719973 6.963451 3.799548 2.589454 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618918 6.142592 0.000000 10 N 15.688866 14.233520 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422437 12 C 1.321511 2.198775 1.341523 7.192209 14.598071 13 C 3.609480 2.431648 1.454621 4.895385 12.339111 14 C 4.488137 2.870345 2.438682 3.775505 11.377075 15 C 4.924406 3.711814 3.270464 3.608100 10.991676 16 C 5.565827 4.207817 4.201846 4.021681 11.134755 17 C 6.147571 5.150014 5.129407 4.815617 11.372502 18 C 6.398114 5.809571 5.488325 5.079282 11.233203 19 C 5.606508 5.273213 4.685764 5.041361 11.463919 20 C 4.703041 4.188574 3.472962 4.541481 11.511486 21 C 5.780637 4.331201 3.757640 2.409539 9.954888 22 C 7.087867 5.393826 5.042954 1.300279 8.874970 23 C 9.193834 7.252277 7.176967 2.307884 7.766437 24 C 9.304453 7.564459 7.249337 1.377683 6.863678 25 C 10.632737 8.976957 8.576167 2.459519 5.388706 26 C 11.809123 10.034561 9.738485 3.740806 4.831560 27 C 13.044713 11.337142 10.974269 4.879435 3.508943 28 C 13.219844 11.685830 11.179298 5.072689 2.596043 29 C 12.190247 10.801957 10.192242 4.226142 3.509796 30 C 10.861612 9.427691 8.851501 2.840423 4.833351 31 C 14.582155 13.094841 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182810 33 H 2.152160 3.226364 2.129239 7.332003 14.510177 34 H 5.894996 4.214723 4.477259 4.116573 11.220700 35 H 7.441433 6.893980 6.567406 5.477800 10.938713 36 H 6.024827 4.877570 4.033136 2.565619 9.716585 37 H 10.052837 8.029278 8.069305 3.351046 7.730370 38 H 11.846877 9.943947 9.783193 4.094968 5.635285 39 H 13.955643 12.176028 11.877790 5.845013 3.487529 40 H 12.512567 11.281424 10.571941 4.860838 3.489038 41 H 10.084627 8.801806 8.125697 2.466593 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125113 43 H 4.147165 2.791330 2.085828 5.110492 12.428373 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621131 1.516426 0.000000 15 C 4.647901 4.124067 2.680293 1.557453 0.000000 16 C 5.049908 5.058961 3.892549 2.586948 1.483311 17 C 5.760099 5.748448 4.984269 3.820740 2.455871 18 C 6.313640 5.870170 5.296402 4.363825 2.818296 19 C 5.746435 4.919454 4.477552 3.860361 2.418093 20 C 4.810169 3.856833 3.151130 2.664017 1.473462 21 C 5.480397 4.792418 2.596563 1.471149 1.575846 22 C 6.615744 6.176489 3.879456 2.616818 2.673011 23 C 8.507636 8.405159 6.081001 4.784747 4.870116 24 C 8.801962 8.378538 6.031586 4.829488 4.729145 25 C 10.202449 9.648819 7.308522 6.184285 5.972967 26 C 11.285509 10.869168 8.485108 7.328248 7.194295 27 C 12.578947 12.061828 9.689609 8.579904 8.373459 28 C 12.890045 12.166691 9.868009 8.845866 8.517308 29 C 11.963995 11.098970 8.885348 7.934000 7.524289 30 C 10.598084 9.794288 7.557694 6.563158 6.189220 31 C 14.290101 13.506024 11.229965 10.244081 9.880320 32 H 1.080290 3.136232 4.463326 4.878589 5.415049 33 H 3.151653 1.080343 2.873779 4.066948 4.436017 34 H 5.147540 5.493082 4.171405 2.767514 2.225507 35 H 7.380570 6.918970 6.322497 5.350972 3.796151 36 H 5.950124 4.885928 2.759039 2.183465 2.210291 37 H 9.279433 9.328202 7.024294 5.724353 5.842019 38 H 11.210368 10.981392 8.581491 7.379697 7.365467 39 H 13.431308 13.001471 10.604256 9.474263 9.314099 40 H 12.396159 11.381503 9.273443 8.418416 7.926508 41 H 9.922808 8.983637 6.847476 5.938802 5.480175 42 H 4.144538 2.665384 1.087203 2.176637 2.904772 43 H 3.898659 3.169925 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092062 4.135612 4.650923 4.581428 3.877635 23 C 4.717874 5.570414 6.309122 6.613158 6.136978 24 C 4.832084 5.572789 6.002657 6.183074 5.778277 25 C 6.092420 6.659709 6.901210 7.105749 6.848085 26 C 7.170088 7.726134 8.081709 8.394979 8.155446 27 C 8.378343 8.831580 9.054291 9.368287 9.219863 28 C 8.653522 9.007897 9.004717 9.229049 9.165632 29 C 7.795556 8.123135 7.972064 8.082831 8.033426 30 C 6.481381 6.907551 6.852166 6.937587 6.791332 31 C 10.020874 10.304059 10.217792 10.446457 10.450538 32 H 5.575780 6.209409 6.889915 6.476495 5.649829 33 H 5.543331 6.148787 6.025357 4.906038 3.891018 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385979 4.370386 3.695238 2.727877 37 H 5.536808 6.331525 7.160076 7.571319 7.140294 38 H 7.223353 7.854065 8.393058 8.769645 8.466647 39 H 9.243774 9.698668 9.993608 10.365042 10.216817 40 H 8.290503 8.529858 8.197575 8.226345 8.252820 41 H 5.926669 6.327082 6.120561 6.070879 5.926299 42 H 4.311575 5.250156 5.265749 4.247096 2.947453 43 H 4.673250 5.868686 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307775 7.332211 9.053350 9.470001 10.900771 33 H 5.003439 6.454749 8.788993 8.599179 9.773290 34 H 2.963984 3.065761 4.268609 4.684812 6.032758 35 H 4.862158 5.264425 6.676029 6.282081 6.995322 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292937 4.840251 2.722843 2.734353 2.162113 39 H 8.228065 6.868844 5.068351 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199405 7.343641 43 H 3.082650 4.110011 6.087920 6.127013 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627509 12.754986 11.378653 33 H 11.051231 12.174178 12.159949 11.019246 9.770189 34 H 6.964204 8.243502 8.690979 7.976417 6.645849 35 H 8.124495 8.980938 8.850532 7.836044 6.842601 36 H 6.262162 7.326723 7.310500 6.225614 4.935249 37 H 2.912492 4.246260 5.282274 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602011 9.716924 9.742163 8.658653 7.391396 43 H 8.490034 9.705113 9.958725 9.056283 7.743272 31 32 33 34 35 31 C 0.000000 32 H 15.041359 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088228 5.542225 6.116198 0.000000 35 H 9.977882 7.926775 7.016520 4.185971 0.000000 36 H 8.629797 6.874837 4.862096 3.974840 5.106804 37 H 6.624618 9.746137 9.766717 4.959504 7.468625 38 H 4.587105 11.773280 11.261075 6.856921 8.500033 39 H 2.673357 14.056235 13.152376 9.028187 9.903571 40 H 2.673816 13.231929 11.204444 8.591789 7.996032 41 H 4.601124 10.751181 8.889217 6.242726 6.149351 42 H 11.050381 5.193886 2.567922 4.796740 6.233327 43 H 11.319861 4.805311 3.522058 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611045 2.251684 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548774 6.332366 4.958548 4.300514 0.000000 41 H 4.133220 4.785240 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829333 10.683394 8.927340 43 H 3.234456 6.967946 8.516895 10.571801 9.498303 41 42 43 41 H 0.000000 42 H 6.577013 0.000000 43 H 7.120514 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267962 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490562920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000021 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2343 1833. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000000260 -0.000000782 2 9 -0.000000317 0.000000624 0.000000426 3 9 -0.000000618 0.000001401 0.000000639 4 8 0.000000106 0.000000921 -0.000000835 5 1 0.000000118 0.000001318 -0.000000876 6 7 -0.000000519 0.000002822 -0.000000367 7 7 -0.000000074 0.000001977 -0.000000846 8 7 -0.000000163 0.000001950 -0.000000386 9 7 0.000000182 -0.000000634 -0.000000085 10 7 0.000000453 -0.000003637 0.000000881 11 6 -0.000000292 0.000002500 -0.000000618 12 6 -0.000000461 0.000002257 -0.000000186 13 6 -0.000000202 0.000001355 -0.000000435 14 6 -0.000000021 0.000000869 -0.000000425 15 6 -0.000000123 0.000000794 0.000000204 16 6 -0.000000253 0.000000726 0.000000054 17 6 -0.000000396 0.000000637 0.000000456 18 6 -0.000000465 0.000000824 0.000000986 19 6 -0.000000606 0.000000838 0.000001036 20 6 -0.000000573 0.000001116 0.000000599 21 6 -0.000000113 0.000000412 -0.000000079 22 6 0.000000154 -0.000000087 -0.000000183 23 6 0.000000501 -0.000000933 -0.000000753 24 6 0.000000326 -0.000001050 -0.000000214 25 6 0.000000344 -0.000001598 0.000000009 26 6 0.000000571 -0.000002085 -0.000000269 27 6 0.000000572 -0.000002543 0.000000011 28 6 0.000000392 -0.000002680 0.000000441 29 6 0.000000186 -0.000002167 0.000000746 30 6 0.000000173 -0.000001696 0.000000466 31 6 0.000000388 -0.000003170 0.000000755 32 1 -0.000000221 0.000002760 -0.000000932 33 1 -0.000000576 0.000002312 0.000000157 34 1 -0.000000008 0.000000561 -0.000000321 35 1 -0.000000670 0.000000442 0.000001305 36 1 -0.000000139 0.000000321 0.000000191 37 1 0.000000673 -0.000001190 -0.000000901 38 1 0.000000720 -0.000002031 -0.000000623 39 1 0.000000748 -0.000002944 -0.000000222 40 1 0.000000054 -0.000002257 0.000001091 41 1 0.000000035 -0.000001315 0.000000654 42 1 -0.000000295 0.000001293 -0.000000044 43 1 0.000000065 0.000001252 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000033 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 97 DE= 1.55D-11 DEPred=-3.04D-11 R=-5.08D-01 Trust test=-5.08D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00214 0.00312 0.00935 0.01060 Eigenvalues --- 0.01274 0.01584 0.01637 0.01694 0.01818 Eigenvalues --- 0.01871 0.01916 0.01966 0.02046 0.02077 Eigenvalues --- 0.02120 0.02145 0.02154 0.02183 0.02198 Eigenvalues --- 0.02210 0.02261 0.02268 0.02363 0.02480 Eigenvalues --- 0.02501 0.02550 0.02593 0.02628 0.03069 Eigenvalues --- 0.03266 0.03569 0.04338 0.05254 0.05680 Eigenvalues --- 0.05982 0.06430 0.06662 0.07460 0.08142 Eigenvalues --- 0.08420 0.09166 0.10362 0.10753 0.12711 Eigenvalues --- 0.13840 0.15497 0.15727 0.15896 0.15985 Eigenvalues --- 0.16003 0.16006 0.16013 0.16027 0.16200 Eigenvalues --- 0.16756 0.17251 0.18431 0.20952 0.20993 Eigenvalues --- 0.22003 0.22620 0.22904 0.23116 0.23770 Eigenvalues --- 0.23955 0.24294 0.24599 0.24875 0.24989 Eigenvalues --- 0.25242 0.25825 0.26441 0.27473 0.28677 Eigenvalues --- 0.29855 0.30810 0.31115 0.31624 0.33203 Eigenvalues --- 0.33356 0.33851 0.34382 0.34871 0.35029 Eigenvalues --- 0.35123 0.35235 0.35338 0.35404 0.35444 Eigenvalues --- 0.35453 0.35534 0.35721 0.35789 0.36062 Eigenvalues --- 0.36181 0.36595 0.37880 0.40567 0.42418 Eigenvalues --- 0.42525 0.44260 0.45517 0.45831 0.46429 Eigenvalues --- 0.46607 0.47863 0.49175 0.49516 0.49913 Eigenvalues --- 0.51233 0.51857 0.51974 0.52457 0.53755 Eigenvalues --- 0.55253 0.56068 0.57118 0.58827 0.62421 Eigenvalues --- 0.65124 0.67509 1.29936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.36604496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63769173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 0.00000 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0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.894398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606836 5.318275 7.278276 2 9 0 -1.117588 7.949367 3.830019 3 9 0 3.886693 9.618562 3.858108 4 8 0 3.104096 5.630773 4.900759 5 1 0 3.259505 5.388346 3.966187 6 7 0 5.281243 7.428704 0.957487 7 7 0 4.376840 6.028873 2.470982 8 7 0 4.959887 7.077845 3.090268 9 7 0 2.045533 7.545524 8.477221 10 7 0 -0.362083 9.394121 15.463708 11 6 0 4.592466 6.285993 1.193332 12 6 0 5.490402 7.901366 2.173724 13 6 0 4.932937 7.176720 4.541274 14 6 0 3.528689 6.933775 5.059554 15 6 0 2.414501 8.012836 4.918587 16 6 0 1.056035 7.523328 4.579230 17 6 0 0.112344 8.380436 4.146419 18 6 0 0.347008 9.811567 4.260693 19 6 0 1.636146 10.187595 4.203215 20 6 0 2.660899 9.352326 4.356320 21 6 0 3.059349 7.586272 6.291725 22 6 0 2.276074 6.926760 7.357083 23 6 0 0.975930 5.536114 8.857418 24 6 0 1.308888 6.770025 9.345533 25 6 0 0.949587 7.317670 10.667248 26 6 0 0.334610 6.521072 11.642167 27 6 0 -0.006416 7.050538 12.876470 28 6 0 0.270961 8.394684 13.152903 29 6 0 0.890079 9.199492 12.190654 30 6 0 1.225458 8.659658 10.957983 31 6 0 -0.079701 8.948475 14.433011 32 1 0 4.240161 5.626623 0.413498 33 1 0 6.002605 8.815473 2.436777 34 1 0 0.824407 6.471842 4.695386 35 1 0 -0.477016 10.448591 4.576561 36 1 0 3.686050 8.378499 6.689134 37 1 0 0.399313 4.753532 9.328249 38 1 0 0.125888 5.475457 11.443460 39 1 0 -0.481492 6.430895 13.628526 40 1 0 1.103157 10.239263 12.412119 41 1 0 1.704725 9.273127 10.204445 42 1 0 5.314119 8.155707 4.821084 43 1 0 5.575877 6.399898 4.964200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934063 4.195479 0.000000 5 H 3.702184 5.073096 4.277823 0.977931 0.000000 6 N 7.609702 7.033318 3.892795 4.849940 4.159658 7 N 5.593564 5.976957 3.879463 2.771675 1.973411 8 N 5.646101 6.184051 2.862965 2.969151 2.552046 9 N 2.567209 5.636036 5.387352 4.192602 5.145539 10 N 9.353633 11.747375 12.360923 11.736826 12.702564 11 C 6.846679 6.505662 4.324947 4.048404 3.204884 12 C 6.914542 6.812572 2.890985 4.276303 3.808555 13 C 4.691263 6.140986 2.742979 2.421537 2.515826 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917026 16 C 3.528525 2.338260 3.594809 2.807081 3.128778 17 C 4.628052 1.341141 3.982687 4.132827 4.346229 18 C 5.557216 2.407968 3.567730 5.048788 5.304174 19 C 5.759093 3.568192 2.346883 4.837983 5.071910 20 C 5.091409 4.064757 1.349692 3.787189 4.027862 21 C 2.868256 4.861958 3.276765 2.400160 3.206099 22 C 1.743937 5.000285 4.699225 2.898057 3.851238 23 C 1.714405 5.956622 7.080396 4.493684 5.400064 24 C 2.543601 6.139994 6.698587 4.927138 5.886537 25 C 3.989321 7.170771 7.764347 6.382783 7.345899 26 C 4.702002 8.073324 9.099632 7.342293 8.292090 27 C 6.078083 9.158650 10.152925 8.677729 9.634431 28 C 6.764621 9.436236 10.048114 9.152253 10.117569 29 C 6.301511 8.688715 8.864910 8.413097 9.369145 30 C 4.985031 7.536726 7.642636 7.028042 7.982733 31 C 8.198353 10.700415 11.314144 10.583361 11.548992 32 H 7.358985 6.765591 5.284492 4.628841 3.693245 33 H 7.415747 7.306737 2.672494 4.961339 4.648536 34 H 2.935001 2.589070 4.469953 2.438556 2.763222 35 H 6.161319 2.685848 4.499675 6.011725 6.319828 36 H 3.746357 5.606570 3.097212 3.329707 4.066619 37 H 2.445288 6.537957 8.108809 5.261946 6.110270 38 H 4.423423 8.101293 9.425844 7.190325 8.107821 39 H 6.776777 9.935850 11.167063 9.469453 10.413585 40 H 7.129247 9.155751 9.016897 9.036729 9.975721 41 H 4.920661 7.095851 6.719844 6.584380 7.511639 42 H 5.275678 6.510886 2.259383 3.356463 3.551137 43 H 4.719973 6.963454 3.799550 2.589455 2.717507 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618923 6.142593 0.000000 10 N 15.688863 14.233525 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192205 14.598067 13 C 3.609480 2.431647 1.454621 4.895385 12.339111 14 C 4.488134 2.870351 2.438682 3.775505 11.377075 15 C 4.924401 3.711826 3.270466 3.608102 10.991677 16 C 5.565821 4.207833 4.201848 4.021682 11.134755 17 C 6.147569 5.150036 5.129413 4.815615 11.372496 18 C 6.398116 5.809595 5.488332 5.079276 11.233192 19 C 5.606511 5.273235 4.685771 5.041356 11.463910 20 C 4.703041 4.188592 3.472967 4.541479 11.511482 21 C 5.780635 4.331208 3.757642 2.409539 9.954887 22 C 7.087864 5.393831 5.042955 1.300279 8.874971 23 C 9.193831 7.252280 7.176968 2.307883 7.766438 24 C 9.304450 7.564463 7.249338 1.377683 6.863678 25 C 10.632734 8.976962 8.576168 2.459519 5.388706 26 C 11.809122 10.034566 9.738489 3.740808 4.831560 27 C 13.044712 11.337148 10.974273 4.879436 3.508943 28 C 13.219842 11.685835 11.179298 5.072689 2.596043 29 C 12.190244 10.801961 10.192240 4.226141 3.509796 30 C 10.861609 9.427695 8.851498 2.840422 4.833351 31 C 14.582153 13.094846 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182815 33 H 2.152160 3.226364 2.129240 7.331996 14.510170 34 H 5.894986 4.214733 4.477258 4.116578 11.220706 35 H 7.441435 6.894004 6.567413 5.477791 10.938696 36 H 6.024826 4.877576 4.033138 2.565618 9.716584 37 H 10.052833 8.029280 8.069305 3.351046 7.730372 38 H 11.846877 9.943955 9.783201 4.094971 5.635285 39 H 13.955642 12.176034 11.877795 5.845014 3.487529 40 H 12.512563 11.281427 10.571936 4.860836 3.489038 41 H 10.084623 8.801809 8.125691 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941996 12.125114 43 H 4.147168 2.791323 2.085828 5.110490 12.428371 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621127 1.516426 0.000000 15 C 4.647907 4.124058 2.680293 1.557452 0.000000 16 C 5.049916 5.058951 3.892550 2.586948 1.483311 17 C 5.760114 5.748438 4.984271 3.820740 2.455871 18 C 6.313660 5.870163 5.296403 4.363824 2.818295 19 C 5.746454 4.919448 4.477554 3.860360 2.418093 20 C 4.810182 3.856825 3.151131 2.664017 1.473462 21 C 5.480401 4.792414 2.596564 1.471149 1.575847 22 C 6.615746 6.176485 3.879456 2.616818 2.673011 23 C 8.507636 8.405155 6.081002 4.784747 4.870116 24 C 8.801964 8.378534 6.031587 4.829488 4.729146 25 C 10.202452 9.648816 7.308522 6.184285 5.972967 26 C 11.285511 10.869168 8.485114 7.328251 7.194292 27 C 12.578949 12.061827 9.689614 8.579906 8.373456 28 C 12.890048 12.166687 9.868009 8.845866 8.517308 29 C 11.963998 11.098963 8.885343 7.933998 7.524293 30 C 10.598086 9.794281 7.557688 6.563155 6.189225 31 C 14.290104 13.506021 11.229965 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878593 5.415059 33 H 3.151653 1.080343 2.873780 4.066941 4.436000 34 H 5.147542 5.493070 4.171405 2.767515 2.225507 35 H 7.380590 6.918963 6.322497 5.350970 3.796150 36 H 5.950128 4.885925 2.759040 2.183465 2.210291 37 H 9.279432 9.328198 7.024295 5.724353 5.842018 38 H 11.210371 10.981395 8.581502 7.379702 7.365461 39 H 13.431310 13.001472 10.604264 9.474266 9.314094 40 H 12.396161 11.381494 9.273434 8.418413 7.926515 41 H 9.922811 8.983627 6.847465 5.938798 5.480184 42 H 4.144539 2.665385 1.087203 2.176637 2.904773 43 H 3.898656 3.169931 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053865 3.626881 2.650189 22 C 3.092063 4.135610 4.650918 4.581424 3.877633 23 C 4.717873 5.570409 6.309114 6.613151 6.136976 24 C 4.832085 5.572785 6.002648 6.183068 5.778275 25 C 6.092420 6.659704 6.901200 7.105742 6.848082 26 C 7.170080 7.726116 8.081687 8.394963 8.155439 27 C 8.378336 8.831564 9.054269 9.368271 9.219856 28 C 8.653523 9.007892 9.004706 9.229040 9.165629 29 C 7.795565 8.123142 7.972066 8.082831 8.033427 30 C 6.481391 6.907560 6.852171 6.937589 6.791335 31 C 10.020875 10.304054 10.217781 10.446449 10.450535 32 H 5.575794 6.209433 6.889943 6.476520 5.649848 33 H 5.543312 6.148765 6.025335 4.906016 3.890998 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161702 3.331187 36 H 3.478504 4.385976 4.370379 3.695232 2.727874 37 H 5.536807 6.331520 7.160068 7.571313 7.140292 38 H 7.223337 7.854037 8.393026 8.769623 8.466637 39 H 9.243762 9.698644 9.993579 10.365022 10.216808 40 H 8.290517 8.529874 8.197587 8.226352 8.252825 41 H 5.926689 6.327105 6.120580 6.070892 5.926306 42 H 4.311575 5.250157 5.265749 4.247096 2.947454 43 H 4.673251 5.868688 6.282952 5.517901 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332214 9.053351 9.470004 10.900775 33 H 5.003431 6.454742 8.788987 8.599172 9.773284 34 H 2.963987 3.065766 4.268613 4.684816 6.032763 35 H 4.862153 5.264418 6.676018 6.282069 6.995307 36 H 1.085500 2.131134 4.486129 3.910824 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146680 42 H 2.751551 4.143830 6.478746 6.199407 7.343643 43 H 3.082649 4.110010 6.087921 6.127012 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627514 12.754993 11.378659 33 H 11.051229 12.174175 12.159941 11.019234 9.770177 34 H 6.964200 8.243500 8.690985 7.976430 6.645863 35 H 8.124464 8.980908 8.850516 7.836045 6.842604 36 H 6.262165 7.326725 7.310499 6.225609 4.935243 37 H 2.912490 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602019 9.716931 9.742165 8.658648 7.391390 43 H 8.490042 9.705120 9.958723 9.056273 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088234 5.542231 6.116180 0.000000 35 H 9.977866 7.926804 7.016498 4.185971 0.000000 36 H 8.629796 6.874843 4.862090 3.974842 5.106796 37 H 6.624620 9.746137 9.766711 4.959508 7.468614 38 H 4.587105 11.773281 11.261077 6.856910 8.499991 39 H 2.673357 14.056237 13.152375 9.028180 9.903532 40 H 2.673816 13.231936 11.204429 8.591806 7.996045 41 H 4.601124 10.751189 8.889201 6.242747 6.149373 42 H 11.050382 5.193887 2.567922 4.796740 6.233326 43 H 11.319859 4.805307 3.522069 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611053 2.251678 0.000000 39 H 8.325666 4.699121 2.460952 0.000000 40 H 6.548766 6.332369 4.958548 4.300514 0.000000 41 H 4.133209 4.785244 4.295367 4.958039 2.483773 42 H 2.487943 7.486299 8.829346 10.683404 8.927331 43 H 3.234456 6.967946 8.516912 10.571813 9.498287 41 42 43 41 H 0.000000 42 H 6.577000 0.000000 43 H 7.120494 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489349585 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000012 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2103 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3334 326. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000000214 -0.000000829 2 9 -0.000000298 0.000000654 0.000000405 3 9 -0.000000553 0.000001412 0.000000586 4 8 0.000000322 0.000000931 -0.000000935 5 1 0.000000017 0.000001346 -0.000000800 6 7 -0.000000343 0.000002900 -0.000000324 7 7 -0.000000084 0.000001989 -0.000000808 8 7 -0.000000359 0.000001999 -0.000000555 9 7 0.000000086 -0.000000525 -0.000000072 10 7 0.000000469 -0.000003598 0.000000978 11 6 -0.000000450 0.000002492 -0.000000471 12 6 -0.000000324 0.000002152 -0.000000177 13 6 -0.000000143 0.000001371 -0.000000477 14 6 -0.000000182 0.000000539 -0.000000291 15 6 -0.000000073 0.000001056 0.000000313 16 6 -0.000000239 0.000000740 0.000000080 17 6 -0.000000411 0.000000395 0.000000513 18 6 -0.000000488 0.000000940 0.000000954 19 6 -0.000000555 0.000000921 0.000000981 20 6 -0.000000663 0.000000970 0.000000672 21 6 -0.000000043 0.000000417 -0.000000339 22 6 0.000000167 -0.000000204 -0.000000203 23 6 0.000000589 -0.000000920 -0.000000801 24 6 0.000000306 -0.000001116 -0.000000160 25 6 0.000000355 -0.000001572 -0.000000020 26 6 0.000000598 -0.000002108 -0.000000257 27 6 0.000000615 -0.000002345 0.000000125 28 6 0.000000399 -0.000002641 0.000000543 29 6 0.000000080 -0.000002249 0.000000846 30 6 0.000000117 -0.000001673 0.000000502 31 6 0.000000403 -0.000003332 0.000000389 32 1 -0.000000254 0.000002768 -0.000000927 33 1 -0.000000546 0.000002280 0.000000172 34 1 -0.000000012 0.000000643 -0.000000304 35 1 -0.000000715 0.000000432 0.000001291 36 1 -0.000000121 0.000000299 0.000000225 37 1 0.000000678 -0.000001173 -0.000000885 38 1 0.000000775 -0.000002056 -0.000000619 39 1 0.000000807 -0.000002950 -0.000000236 40 1 0.000000015 -0.000002279 0.000001058 41 1 0.000000007 -0.000001311 0.000000622 42 1 -0.000000323 0.000001343 -0.000000029 43 1 0.000000080 0.000001278 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000068 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 98 DE= -3.77D-11 DEPred=-5.89D-12 R= 6.40D+00 Trust test= 6.40D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00222 0.00329 0.00917 0.01042 Eigenvalues --- 0.01285 0.01579 0.01635 0.01695 0.01818 Eigenvalues --- 0.01868 0.01909 0.01966 0.02045 0.02075 Eigenvalues --- 0.02120 0.02145 0.02154 0.02183 0.02198 Eigenvalues --- 0.02210 0.02258 0.02269 0.02342 0.02479 Eigenvalues --- 0.02500 0.02550 0.02595 0.02636 0.03042 Eigenvalues --- 0.03414 0.03567 0.04412 0.05270 0.05678 Eigenvalues --- 0.05981 0.06417 0.06572 0.07405 0.08131 Eigenvalues --- 0.08418 0.09146 0.10319 0.10629 0.12701 Eigenvalues --- 0.13735 0.15480 0.15706 0.15889 0.15985 Eigenvalues --- 0.15992 0.16004 0.16011 0.16022 0.16195 Eigenvalues --- 0.16771 0.17163 0.18345 0.20920 0.20984 Eigenvalues --- 0.22001 0.22568 0.22909 0.23113 0.23721 Eigenvalues --- 0.23950 0.24264 0.24597 0.24877 0.24991 Eigenvalues --- 0.25228 0.25794 0.26422 0.27561 0.28662 Eigenvalues --- 0.29806 0.30836 0.30996 0.31604 0.33204 Eigenvalues --- 0.33374 0.33897 0.34374 0.34860 0.35027 Eigenvalues --- 0.35128 0.35223 0.35339 0.35404 0.35443 Eigenvalues --- 0.35452 0.35528 0.35728 0.35825 0.36078 Eigenvalues --- 0.36215 0.36658 0.37842 0.40509 0.42465 Eigenvalues --- 0.42531 0.44310 0.45404 0.45816 0.46383 Eigenvalues --- 0.46567 0.47850 0.48932 0.49398 0.49994 Eigenvalues --- 0.51208 0.51658 0.51976 0.52463 0.53780 Eigenvalues --- 0.55250 0.56124 0.57129 0.58839 0.62508 Eigenvalues --- 0.65131 0.67634 1.29923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.23863906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03436085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 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0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.107515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606846 5.318265 7.278283 2 9 0 -1.117581 7.949385 3.830034 3 9 0 3.886711 9.618550 3.858112 4 8 0 3.104089 5.630764 4.900756 5 1 0 3.259469 5.388353 3.966175 6 7 0 5.281258 7.428707 0.957487 7 7 0 4.376782 6.028905 2.470963 8 7 0 4.959879 7.077842 3.090263 9 7 0 2.045535 7.545520 8.477222 10 7 0 -0.362110 9.394132 15.463695 11 6 0 4.592423 6.286029 1.193317 12 6 0 5.490438 7.901345 2.173730 13 6 0 4.932938 7.176702 4.541270 14 6 0 3.528691 6.933763 5.059554 15 6 0 2.414511 8.012834 4.918596 16 6 0 1.056040 7.523335 4.579244 17 6 0 0.112354 8.380447 4.146431 18 6 0 0.347027 9.811577 4.260700 19 6 0 1.636168 10.187597 4.203219 20 6 0 2.660916 9.352322 4.356326 21 6 0 3.059360 7.586261 6.291729 22 6 0 2.276081 6.926753 7.357087 23 6 0 0.975939 5.536107 8.857424 24 6 0 1.308892 6.770021 9.345536 25 6 0 0.949586 7.317668 10.667247 26 6 0 0.334659 6.521057 11.642187 27 6 0 -0.006374 7.050527 12.876486 28 6 0 0.270946 8.394689 13.152895 29 6 0 0.890015 9.199511 12.190626 30 6 0 1.225402 8.659674 10.957958 31 6 0 -0.079724 8.948483 14.433000 32 1 0 4.240086 5.626685 0.413476 33 1 0 6.002687 8.815424 2.436794 34 1 0 0.824405 6.471851 4.695405 35 1 0 -0.476992 10.448607 4.576567 36 1 0 3.686070 8.378479 6.689140 37 1 0 0.399320 4.753527 9.328257 38 1 0 0.125986 5.475429 11.443500 39 1 0 -0.481410 6.430874 13.628558 40 1 0 1.103050 10.239294 12.412073 41 1 0 1.704632 9.273152 10.204405 42 1 0 5.314128 8.155684 4.821087 43 1 0 5.575875 6.399871 4.964186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122081 0.000000 3 F 5.948765 5.275399 0.000000 4 O 2.827018 4.934059 4.195478 0.000000 5 H 3.702180 5.073064 4.277812 0.977930 0.000000 6 N 7.609714 7.033333 3.892788 4.849952 4.159673 7 N 5.593557 5.976900 3.879420 2.771670 1.973411 8 N 5.646101 6.184041 2.862949 2.969154 2.552056 9 N 2.567209 5.636024 5.387351 4.192604 5.145537 10 N 9.353632 11.747344 12.360922 11.736829 12.702561 11 C 6.846682 6.505626 4.324912 4.048409 3.204891 12 C 6.914554 6.812603 2.890999 4.276315 3.808571 13 C 4.691259 6.140983 2.742976 2.421536 2.515835 14 C 3.350534 4.912336 2.963060 1.379605 1.912133 15 C 3.671669 3.696575 2.422874 2.479938 2.917013 16 C 3.528532 2.338260 3.594809 2.807080 3.128754 17 C 4.628063 1.341141 3.982687 4.132825 4.346200 18 C 5.557230 2.407968 3.567730 5.048788 5.304147 19 C 5.759104 3.568191 2.346882 4.837982 5.071887 20 C 5.091416 4.064757 1.349692 3.787189 4.027845 21 C 2.868256 4.861958 3.276767 2.400161 3.206095 22 C 1.743937 5.000282 4.699226 2.898059 3.851235 23 C 1.714405 5.956625 7.080399 4.493685 5.400061 24 C 2.543601 6.139986 6.698588 4.927140 5.886534 25 C 3.989321 7.170756 7.764347 6.382786 7.345897 26 C 4.702002 8.073342 9.099635 7.342292 8.292086 27 C 6.078082 9.158659 10.152927 8.677729 9.634428 28 C 6.764620 9.436210 10.048114 9.152256 10.117567 29 C 6.301510 8.688657 8.864907 8.413102 9.369143 30 C 4.985029 7.536670 7.642632 7.028048 7.982732 31 C 8.198351 10.700385 11.314144 10.583364 11.548990 32 H 7.358985 6.765530 5.284447 4.628843 3.693248 33 H 7.415764 7.306801 2.672548 4.961354 4.648555 34 H 2.935002 2.589070 4.469954 2.438556 2.763201 35 H 6.161336 2.685848 4.499675 6.011726 6.319802 36 H 3.746355 5.606574 3.097217 3.329708 4.066618 37 H 2.445289 6.537962 8.108812 5.261947 6.110269 38 H 4.423423 8.101344 9.425848 7.190322 8.107816 39 H 6.776777 9.935878 11.167067 9.469452 10.413582 40 H 7.129245 9.155670 9.016892 9.036736 9.975720 41 H 4.920659 7.095764 6.719837 6.584388 7.511638 42 H 5.275671 6.510885 2.259385 3.356462 3.551144 43 H 4.719969 6.963450 3.799549 2.589454 2.717522 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618910 6.142593 0.000000 10 N 15.688868 14.233514 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818454 15.422431 12 C 1.321511 2.198775 1.341523 7.192216 14.598078 13 C 3.609479 2.431649 1.454621 4.895389 12.339120 14 C 4.488143 2.870336 2.438682 3.775506 11.377077 15 C 4.924412 3.711790 3.270460 3.608094 10.991666 16 C 5.565838 4.207789 4.201843 4.021669 11.134734 17 C 6.147581 5.149979 5.129403 4.815604 11.372473 18 C 6.398119 5.809534 5.488318 5.079271 11.233175 19 C 5.606508 5.273176 4.685755 5.041354 11.463900 20 C 4.703041 4.188542 3.472953 4.541477 11.511476 21 C 5.780640 4.331190 3.757639 2.409539 9.954888 22 C 7.087872 5.393818 5.042954 1.300279 8.874970 23 C 9.193842 7.252273 7.176968 2.307884 7.766436 24 C 9.304458 7.564453 7.249338 1.377683 6.863678 25 C 10.632741 8.976951 8.576168 2.459519 5.388706 26 C 11.809128 10.034556 9.738484 3.740805 4.831559 27 C 13.044717 11.337137 10.974269 4.879434 3.508943 28 C 13.219847 11.685824 11.179300 5.072690 2.596043 29 C 12.190250 10.801950 10.192246 4.226143 3.509796 30 C 10.861615 9.427684 8.851505 2.840425 4.833351 31 C 14.582157 13.094834 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574496 16.182798 33 H 2.152160 3.226364 2.129239 7.332017 14.510192 34 H 5.895010 4.214703 4.477259 4.116559 11.220678 35 H 7.441437 6.893943 6.567398 5.477788 10.938677 36 H 6.024827 4.877560 4.033133 2.565621 9.716590 37 H 10.052846 8.029276 8.069307 3.351046 7.730368 38 H 11.846881 9.943943 9.783190 4.094966 5.635285 39 H 13.955647 12.176023 11.877789 5.845012 3.487528 40 H 12.512569 11.281417 10.571947 4.860839 3.489038 41 H 10.084629 8.801798 8.125702 2.466595 5.652095 42 H 3.931537 3.305282 2.069538 4.941996 12.125120 43 H 4.147161 2.791343 2.085829 5.110502 12.428393 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481098 2.537945 0.000000 14 C 4.061881 3.621140 1.516426 0.000000 15 C 4.647888 4.124081 2.680292 1.557453 0.000000 16 C 5.049894 5.058980 3.892548 2.586947 1.483312 17 C 5.760077 5.748468 4.984268 3.820739 2.455872 18 C 6.313614 5.870188 5.296401 4.363824 2.818296 19 C 5.746407 4.919469 4.477551 3.860361 2.418093 20 C 4.810146 3.856846 3.151129 2.664018 1.473462 21 C 5.480392 4.792425 2.596563 1.471149 1.575846 22 C 6.615741 6.176497 3.879457 2.616818 2.673009 23 C 8.507637 8.405166 6.081001 4.784746 4.870117 24 C 8.801960 8.378546 6.031589 4.829488 4.729141 25 C 10.202446 9.648827 7.308526 6.184285 5.972961 26 C 11.285507 10.869173 8.485108 7.328248 7.194294 27 C 12.578944 12.061834 9.689610 8.579903 8.373455 28 C 12.890040 12.166699 9.868016 8.845867 8.517298 29 C 11.963988 11.098979 8.885360 7.934003 7.524275 30 C 10.598077 9.794298 7.557705 6.563160 6.189207 31 C 14.290095 13.506032 11.229973 10.244083 9.880310 32 H 1.080290 3.136233 4.463327 4.878584 5.415029 33 H 3.151654 1.080343 2.873777 4.066962 4.436045 34 H 5.147534 5.493102 4.171404 2.767513 2.225507 35 H 7.380543 6.918988 6.322496 5.350972 3.796151 36 H 5.950118 4.885932 2.759038 2.183466 2.210291 37 H 9.279436 9.328210 7.024294 5.724353 5.842020 38 H 11.210369 10.981395 8.581485 7.379695 7.365470 39 H 13.431307 13.001475 10.604255 9.474262 9.314097 40 H 12.396150 11.381514 9.273460 8.418421 7.926491 41 H 9.922800 8.983648 6.847493 5.938806 5.480156 42 H 4.144537 2.665384 1.087203 2.176636 2.904771 43 H 3.898665 3.169916 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730668 4.053870 3.626885 2.650191 22 C 3.092058 4.135608 4.650922 4.581427 3.877635 23 C 4.717872 5.570414 6.309124 6.613160 6.136980 24 C 4.832075 5.572779 6.002649 6.183070 5.778275 25 C 6.092407 6.659693 6.901196 7.105741 6.848080 26 C 7.170084 7.726132 8.081709 8.394979 8.155446 27 C 8.378335 8.831572 9.054284 9.368283 9.219861 28 C 8.653504 9.007872 9.004693 9.229033 9.165623 29 C 7.795529 8.123097 7.972025 8.082805 8.033412 30 C 6.481354 6.907514 6.852131 6.937563 6.791319 31 C 10.020854 10.304031 10.217765 10.446440 10.450529 32 H 5.575756 6.209375 6.889874 6.476454 5.649798 33 H 5.543365 6.148828 6.025399 4.906078 3.891053 34 H 1.082944 2.109770 3.401563 3.835098 3.432909 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385981 4.370389 3.695242 2.727881 37 H 5.536808 6.331526 7.160080 7.571322 7.140296 38 H 7.223360 7.854077 8.393072 8.769654 8.466652 39 H 9.243772 9.698667 9.993610 10.365044 10.216818 40 H 8.290468 8.529809 8.197524 8.226310 8.252801 41 H 5.926633 6.327032 6.120509 6.070843 5.926279 42 H 4.311574 5.250156 5.265749 4.247096 2.947454 43 H 4.673249 5.868685 6.282951 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613326 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307766 7.332205 9.053349 9.469996 10.900764 33 H 5.003453 6.454762 8.789005 8.599192 9.773304 34 H 2.963981 3.065754 4.268604 4.684800 6.032743 35 H 4.862159 5.264424 6.676032 6.282073 6.995305 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292935 4.840249 2.722845 2.734353 2.162112 39 H 8.228064 6.868843 5.068352 4.654513 3.406394 40 H 6.951572 6.156446 5.896750 4.634855 3.406445 41 H 4.471009 3.733546 4.038670 2.675805 2.146680 42 H 2.751547 4.143827 6.478741 6.199405 7.343643 43 H 3.082651 4.110015 6.087922 6.127021 7.400663 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922090 13.243353 13.627499 12.754973 11.378640 33 H 11.051240 12.174188 12.159963 11.019264 9.770207 34 H 6.964198 8.243492 8.690959 7.976389 6.645822 35 H 8.124494 8.980929 8.850503 7.835997 6.842557 36 H 6.262160 7.326722 7.310504 6.225622 4.935257 37 H 2.912493 4.246261 5.282272 5.310435 4.312345 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602007 9.716922 9.742168 8.658664 7.391406 43 H 8.490037 9.705120 9.958741 9.056308 7.743296 31 32 33 34 35 31 C 0.000000 32 H 15.041348 0.000000 33 H 13.450739 4.167569 0.000000 34 H 10.088207 5.542211 6.116229 0.000000 35 H 9.977849 7.926732 7.016563 4.185970 0.000000 36 H 8.629801 6.874829 4.862107 3.974838 5.106807 37 H 6.624616 9.746139 9.766729 4.959501 7.468629 38 H 4.587105 11.773280 11.261080 6.856926 8.500050 39 H 2.673356 14.056232 13.152383 9.028182 9.903573 40 H 2.673816 13.231912 11.204465 8.591755 7.995968 41 H 4.601124 10.751165 8.889239 6.242690 6.149288 42 H 11.050387 5.193885 2.567922 4.796739 6.233327 43 H 11.319879 4.805321 3.522041 4.759610 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611039 2.251690 0.000000 39 H 8.325658 4.699125 2.460953 0.000000 40 H 6.548785 6.332362 4.958549 4.300514 0.000000 41 H 4.133234 4.785236 4.295367 4.958039 2.483773 42 H 2.487938 7.486294 8.829322 10.683389 8.927356 43 H 3.234458 6.967947 8.516888 10.571803 9.498335 41 42 43 41 H 0.000000 42 H 6.577029 0.000000 43 H 7.120545 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267971 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5497141658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000006 0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3383 1194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1789 1279. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000000317 -0.000000846 2 9 -0.000000433 0.000000569 0.000000393 3 9 -0.000000636 0.000001367 0.000000677 4 8 -0.000000029 0.000000977 -0.000000738 5 1 0.000000236 0.000001233 -0.000000916 6 7 -0.000000678 0.000002857 -0.000000633 7 7 -0.000000126 0.000001982 -0.000000675 8 7 -0.000000123 0.000001703 -0.000000393 9 7 0.000000150 -0.000000599 0.000000103 10 7 0.000000432 -0.000003604 0.000000890 11 6 0.000000017 0.000002638 -0.000000541 12 6 -0.000000564 0.000002232 -0.000000184 13 6 -0.000000387 0.000001341 -0.000000384 14 6 0.000000203 0.000001163 -0.000000479 15 6 -0.000000337 0.000000616 0.000000033 16 6 -0.000000277 0.000000700 0.000000056 17 6 -0.000000138 0.000000935 0.000000531 18 6 -0.000000727 0.000000542 0.000000986 19 6 -0.000000741 0.000001141 0.000001022 20 6 -0.000000277 0.000000949 0.000000667 21 6 -0.000000136 0.000000279 0.000000076 22 6 0.000000117 -0.000000188 -0.000000217 23 6 0.000000462 -0.000000910 -0.000000716 24 6 0.000000443 -0.000000959 -0.000000285 25 6 0.000000351 -0.000001557 0.000000013 26 6 0.000000564 -0.000002114 -0.000000278 27 6 0.000000554 -0.000002563 0.000000014 28 6 0.000000400 -0.000002656 0.000000413 29 6 0.000000188 -0.000002156 0.000000795 30 6 0.000000191 -0.000001726 0.000000422 31 6 0.000000430 -0.000003210 0.000000755 32 1 -0.000000199 0.000002812 -0.000000889 33 1 -0.000000551 0.000002307 0.000000113 34 1 0.000000016 0.000000625 -0.000000330 35 1 -0.000000590 0.000000455 0.000001286 36 1 -0.000000158 0.000000343 0.000000116 37 1 0.000000662 -0.000001200 -0.000000952 38 1 0.000000705 -0.000002002 -0.000000624 39 1 0.000000733 -0.000002951 -0.000000226 40 1 0.000000066 -0.000002257 0.000001080 41 1 0.000000031 -0.000001318 0.000000683 42 1 -0.000000231 0.000001260 -0.000000062 43 1 -0.000000001 0.000001265 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003604 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000066 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 99 DE= 6.73D-11 DEPred=-4.11D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00212 0.00333 0.00933 0.01058 Eigenvalues --- 0.01290 0.01578 0.01636 0.01697 0.01818 Eigenvalues --- 0.01871 0.01908 0.01964 0.02045 0.02079 Eigenvalues --- 0.02119 0.02145 0.02154 0.02183 0.02198 Eigenvalues --- 0.02210 0.02260 0.02269 0.02357 0.02482 Eigenvalues --- 0.02500 0.02550 0.02591 0.02630 0.03039 Eigenvalues --- 0.03288 0.03567 0.04422 0.05267 0.05683 Eigenvalues --- 0.05983 0.06424 0.06674 0.07459 0.08112 Eigenvalues --- 0.08419 0.09166 0.10303 0.10879 0.12672 Eigenvalues --- 0.13807 0.15514 0.15741 0.15893 0.15985 Eigenvalues --- 0.16002 0.16005 0.16015 0.16029 0.16199 Eigenvalues --- 0.16769 0.17242 0.18369 0.20947 0.21019 Eigenvalues --- 0.22000 0.22637 0.22914 0.23111 0.23779 Eigenvalues --- 0.23947 0.24306 0.24590 0.24906 0.24988 Eigenvalues --- 0.25244 0.25831 0.26436 0.27511 0.28669 Eigenvalues --- 0.29808 0.30713 0.31104 0.31612 0.33184 Eigenvalues --- 0.33349 0.33621 0.34386 0.34869 0.35028 Eigenvalues --- 0.35119 0.35234 0.35335 0.35407 0.35444 Eigenvalues --- 0.35453 0.35531 0.35712 0.35778 0.36032 Eigenvalues --- 0.36146 0.36591 0.37869 0.40592 0.42433 Eigenvalues --- 0.42529 0.44177 0.45501 0.45821 0.46468 Eigenvalues --- 0.46671 0.47839 0.49211 0.49662 0.49755 Eigenvalues --- 0.51094 0.51957 0.51985 0.52533 0.53799 Eigenvalues --- 0.55204 0.56265 0.57125 0.58855 0.62738 Eigenvalues --- 0.65212 0.67407 1.29928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.56412619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58139 0.41861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 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-0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.670773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606819 5.318279 7.278273 2 9 0 -1.117584 7.949377 3.830005 3 9 0 3.886702 9.618557 3.858110 4 8 0 3.104088 5.630771 4.900758 5 1 0 3.259489 5.388349 3.966184 6 7 0 5.281260 7.428700 0.957494 7 7 0 4.376823 6.028882 2.470980 8 7 0 4.959887 7.077842 3.090272 9 7 0 2.045527 7.545525 8.477221 10 7 0 -0.362070 9.394115 15.463716 11 6 0 4.592460 6.286002 1.193332 12 6 0 5.490423 7.901354 2.173734 13 6 0 4.932934 7.176713 4.541279 14 6 0 3.528684 6.933772 5.059555 15 6 0 2.414501 8.012838 4.918587 16 6 0 1.056034 7.523334 4.579228 17 6 0 0.112347 8.380443 4.146409 18 6 0 0.347016 9.811574 4.260678 19 6 0 1.636155 10.187598 4.203204 20 6 0 2.660905 9.352326 4.356318 21 6 0 3.059344 7.586271 6.291725 22 6 0 2.276065 6.926762 7.357082 23 6 0 0.975917 5.536118 8.857416 24 6 0 1.308881 6.770027 9.345533 25 6 0 0.949584 7.317670 10.667249 26 6 0 0.334644 6.521061 11.642182 27 6 0 -0.006379 7.050526 12.876487 28 6 0 0.270964 8.394681 13.152907 29 6 0 0.890046 9.199500 12.190644 30 6 0 1.225422 8.659668 10.957971 31 6 0 -0.079694 8.948470 14.433017 32 1 0 4.240146 5.626641 0.413495 33 1 0 6.002643 8.815450 2.436791 34 1 0 0.824402 6.471849 4.695387 35 1 0 -0.477007 10.448602 4.576539 36 1 0 3.686050 8.378493 6.689137 37 1 0 0.399295 4.753539 9.328246 38 1 0 0.125953 5.475438 11.443486 39 1 0 -0.481425 6.430874 13.628554 40 1 0 1.103099 10.239279 12.412099 41 1 0 1.704662 9.273144 10.204423 42 1 0 5.314118 8.155699 4.821091 43 1 0 5.575871 6.399888 4.964204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122070 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073083 4.277819 0.977930 0.000000 6 N 7.609707 7.033323 3.892794 4.849945 4.159664 7 N 5.593562 5.976935 3.879448 2.771673 1.973411 8 N 5.646102 6.184046 2.862959 2.969152 2.552050 9 N 2.567210 5.636043 5.387352 4.192602 5.145538 10 N 9.353633 11.747396 12.360927 11.736826 12.702562 11 C 6.846681 6.505648 4.324935 4.048406 3.204887 12 C 6.914548 6.812583 2.890991 4.276308 3.808561 13 C 4.691263 6.140984 2.742977 2.421537 2.515829 14 C 3.350536 4.912337 2.963059 1.379605 1.912134 15 C 3.671664 3.696575 2.422874 2.479938 2.917022 16 C 3.528523 2.338260 3.594809 2.807081 3.128769 17 C 4.628053 1.341141 3.982687 4.132826 4.346218 18 C 5.557219 2.407968 3.567730 5.048788 5.304163 19 C 5.759095 3.568192 2.346883 4.837983 5.071901 20 C 5.091410 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861959 3.276765 2.400160 3.206097 22 C 1.743937 5.000287 4.699225 2.898058 3.851237 23 C 1.714405 5.956629 7.080397 4.493685 5.400063 24 C 2.543601 6.140004 6.698589 4.927138 5.886536 25 C 3.989321 7.170784 7.764349 6.382784 7.345898 26 C 4.702002 8.073362 9.099636 7.342291 8.292087 27 C 6.078083 9.158687 10.152929 8.677727 9.634429 28 C 6.764620 9.436253 10.048118 9.152253 10.117568 29 C 6.301511 8.688710 8.864912 8.413099 9.369145 30 C 4.985030 7.536716 7.642637 7.028045 7.982734 31 C 8.198352 10.700433 11.314148 10.583361 11.548991 32 H 7.358985 6.765567 5.284476 4.628842 3.693246 33 H 7.415754 7.306761 2.672515 4.961344 4.648544 34 H 2.934996 2.589070 4.469953 2.438556 2.763215 35 H 6.161324 2.685848 4.499675 6.011726 6.319818 36 H 3.746357 5.606574 3.097213 3.329707 4.066619 37 H 2.445289 6.537963 8.108810 5.261947 6.110271 38 H 4.423423 8.101349 9.425847 7.190320 8.107816 39 H 6.776777 9.935900 11.167068 9.469450 10.413582 40 H 7.129246 9.155732 9.016899 9.036733 9.975722 41 H 4.920660 7.095819 6.719843 6.584385 7.511641 42 H 5.275676 6.510884 2.259381 3.356462 3.551139 43 H 4.719975 6.963452 3.799548 2.589455 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618918 6.142592 0.000000 10 N 15.688866 14.233520 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895384 12.339107 14 C 4.488138 2.870346 2.438682 3.775505 11.377075 15 C 4.924407 3.711815 3.270465 3.608102 10.991679 16 C 5.565829 4.207819 4.201847 4.021683 11.134762 17 C 6.147573 5.150015 5.129408 4.815621 11.372513 18 C 6.398116 5.809572 5.488326 5.079287 11.233216 19 C 5.606509 5.273213 4.685765 5.041364 11.463928 20 C 4.703042 4.188574 3.472962 4.541482 11.511491 21 C 5.780637 4.331201 3.757641 2.409539 9.954888 22 C 7.087868 5.393827 5.042955 1.300279 8.874970 23 C 9.193836 7.252278 7.176968 2.307884 7.766437 24 C 9.304453 7.564459 7.249337 1.377683 6.863678 25 C 10.632737 8.976958 8.576166 2.459519 5.388706 26 C 11.809123 10.034560 9.738483 3.740806 4.831559 27 C 13.044713 11.337142 10.974267 4.879435 3.508943 28 C 13.219844 11.685831 11.179297 5.072689 2.596043 29 C 12.190249 10.801958 10.192242 4.226143 3.509796 30 C 10.861614 9.427692 8.851502 2.840424 4.833351 31 C 14.582155 13.094841 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182812 33 H 2.152160 3.226364 2.129239 7.332003 14.510175 34 H 5.894998 4.214724 4.477260 4.116575 11.220707 35 H 7.441434 6.893981 6.567407 5.477806 10.938728 36 H 6.024827 4.877570 4.033135 2.565618 9.716584 37 H 10.052839 8.029279 8.069306 3.351046 7.730369 38 H 11.846876 9.943946 9.783190 4.094967 5.635285 39 H 13.955643 12.176027 11.877787 5.845012 3.487529 40 H 12.512569 11.281426 10.571942 4.860838 3.489038 41 H 10.084628 8.801808 8.125699 2.466594 5.652095 42 H 3.931538 3.305282 2.069538 4.941992 12.125109 43 H 4.147165 2.791331 2.085828 5.110490 12.428367 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621132 1.516426 0.000000 15 C 4.647902 4.124069 2.680293 1.557453 0.000000 16 C 5.049910 5.058963 3.892549 2.586948 1.483311 17 C 5.760100 5.748449 4.984269 3.820740 2.455872 18 C 6.313642 5.870172 5.296402 4.363825 2.818296 19 C 5.746436 4.919455 4.477552 3.860361 2.418093 20 C 4.810169 3.856834 3.151130 2.664018 1.473462 21 C 5.480398 4.792418 2.596563 1.471149 1.575846 22 C 6.615745 6.176490 3.879456 2.616818 2.673011 23 C 8.507637 8.405159 6.081001 4.784747 4.870117 24 C 8.801963 8.378538 6.031585 4.829488 4.729146 25 C 10.202450 9.648819 7.308520 6.184284 5.972969 26 C 11.285509 10.869167 8.485103 7.328247 7.194299 27 C 12.578948 12.061827 9.689604 8.579903 8.373462 28 C 12.890046 12.166691 9.868006 8.845866 8.517310 29 C 11.963997 11.098970 8.885347 7.934001 7.524290 30 C 10.598085 9.794289 7.557694 6.563158 6.189221 31 C 14.290102 13.506024 11.229962 10.244081 9.880323 32 H 1.080290 3.136232 4.463326 4.878590 5.415050 33 H 3.151653 1.080343 2.873779 4.066949 4.436018 34 H 5.147542 5.493084 4.171405 2.767514 2.225507 35 H 7.380571 6.918972 6.322497 5.350972 3.796151 36 H 5.950124 4.885928 2.759038 2.183465 2.210291 37 H 9.279434 9.328203 7.024294 5.724353 5.842019 38 H 11.210369 10.981390 8.581484 7.379695 7.365471 39 H 13.431308 13.001469 10.604250 9.474261 9.314103 40 H 12.396160 11.381504 9.273444 8.418418 7.926509 41 H 9.922810 8.983639 6.847479 5.938804 5.480174 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898659 3.169925 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626885 2.650190 22 C 3.092062 4.135612 4.650924 4.581429 3.877635 23 C 4.717874 5.570415 6.309123 6.613158 6.136979 24 C 4.832087 5.572793 6.002661 6.183077 5.778279 25 C 6.092424 6.659716 6.901217 7.105754 6.848087 26 C 7.170096 7.726146 8.081722 8.394988 8.155451 27 C 8.378351 8.831593 9.054305 9.368296 9.219868 28 C 8.653528 9.007906 9.004727 9.229056 9.165636 29 C 7.795559 8.123139 7.972068 8.082834 8.033428 30 C 6.481382 6.907553 6.852169 6.937589 6.791334 31 C 10.020880 10.304069 10.217803 10.446466 10.450543 32 H 5.575782 6.209411 6.889916 6.476495 5.649830 33 H 5.543333 6.148789 6.025358 4.906039 3.891019 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370387 3.695239 2.727878 37 H 5.536808 6.331525 7.160077 7.571320 7.140294 38 H 7.223363 7.854081 8.393073 8.769655 8.466652 39 H 9.243784 9.698683 9.993625 10.365054 10.216823 40 H 8.290503 8.529859 8.197577 8.226347 8.252822 41 H 5.926666 6.327078 6.120557 6.070877 5.926298 42 H 4.311573 5.250155 5.265747 4.247094 2.947452 43 H 4.673250 5.868686 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267654 2.792664 29 C 6.488883 5.518126 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230830 32 H 6.307775 7.332212 9.053352 9.470002 10.900773 33 H 5.003439 6.454749 8.788993 8.599178 9.773289 34 H 2.963984 3.065762 4.268610 4.684815 6.032762 35 H 4.862159 5.264427 6.676031 6.282087 6.995331 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722845 2.734353 2.162112 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471008 3.733546 4.038671 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199402 7.343638 43 H 3.082649 4.110010 6.087920 6.127011 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627511 12.754988 11.378655 33 H 11.051229 12.174175 12.159947 11.019246 9.770190 34 H 6.964212 8.243510 8.690985 7.976420 6.645851 35 H 8.124510 8.980955 8.850545 7.836050 6.842604 36 H 6.262159 7.326720 7.310499 6.225614 4.935250 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602005 9.716918 9.742159 8.658652 7.391395 43 H 8.490026 9.705105 9.958720 9.056281 7.743272 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088234 5.542227 6.116200 0.000000 35 H 9.977896 7.926776 7.016521 4.185971 0.000000 36 H 8.629796 6.874837 4.862096 3.974840 5.106806 37 H 6.624618 9.746139 9.766718 4.959505 7.468626 38 H 4.587105 11.773281 11.261071 6.856932 8.500052 39 H 2.673356 14.056237 13.152372 9.028197 9.903592 40 H 2.673816 13.231931 11.204445 8.591790 7.996034 41 H 4.601124 10.751183 8.889219 6.242723 6.149347 42 H 11.050376 5.193886 2.567922 4.796739 6.233326 43 H 11.319855 4.805312 3.522057 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611040 2.251687 0.000000 39 H 8.325657 4.699124 2.460952 0.000000 40 H 6.548775 6.332364 4.958548 4.300514 0.000000 41 H 4.133223 4.785238 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829325 10.683386 8.927340 43 H 3.234455 6.967946 8.516885 10.571791 9.498303 41 42 43 41 H 0.000000 42 H 6.577015 0.000000 43 H 7.120517 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488537023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000020 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2933 870. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000000257 -0.000000787 2 9 -0.000000305 0.000000648 0.000000440 3 9 -0.000000553 0.000001409 0.000000591 4 8 0.000000101 0.000000853 -0.000000807 5 1 0.000000094 0.000001306 -0.000000917 6 7 -0.000000423 0.000002719 -0.000000223 7 7 -0.000000353 0.000002087 -0.000000764 8 7 -0.000000094 0.000001901 -0.000000474 9 7 0.000000075 -0.000000608 0.000000024 10 7 0.000000387 -0.000003622 0.000000823 11 6 -0.000000295 0.000002557 -0.000000753 12 6 -0.000000398 0.000002292 -0.000000187 13 6 -0.000000110 0.000001328 -0.000000385 14 6 -0.000000041 0.000000921 -0.000000403 15 6 -0.000000195 0.000000797 0.000000103 16 6 -0.000000176 0.000000646 0.000000061 17 6 -0.000000448 0.000000726 0.000000445 18 6 -0.000000485 0.000000742 0.000000988 19 6 -0.000000554 0.000000797 0.000001062 20 6 -0.000000673 0.000001192 0.000000579 21 6 -0.000000068 0.000000390 0.000000010 22 6 0.000000159 -0.000000164 -0.000000282 23 6 0.000000506 -0.000000872 -0.000000636 24 6 0.000000328 -0.000001065 -0.000000220 25 6 0.000000375 -0.000001611 0.000000003 26 6 0.000000638 -0.000002050 -0.000000314 27 6 0.000000570 -0.000002821 -0.000000089 28 6 0.000000401 -0.000002708 0.000000338 29 6 0.000000262 -0.000002070 0.000000520 30 6 0.000000161 -0.000001746 0.000000431 31 6 0.000000376 -0.000003042 0.000001091 32 1 -0.000000279 0.000002800 -0.000000919 33 1 -0.000000534 0.000002233 0.000000126 34 1 -0.000000005 0.000000590 -0.000000306 35 1 -0.000000681 0.000000467 0.000001328 36 1 -0.000000138 0.000000342 0.000000160 37 1 0.000000667 -0.000001188 -0.000000927 38 1 0.000000743 -0.000002027 -0.000000597 39 1 0.000000748 -0.000002959 -0.000000164 40 1 0.000000007 -0.000002188 0.000001106 41 1 -0.000000018 -0.000001306 0.000000695 42 1 -0.000000242 0.000001299 -0.000000049 43 1 0.000000021 0.000001263 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000086 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 100 DE= -6.05D-11 DEPred=-2.67D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.00202 0.00278 0.00899 0.01048 Eigenvalues --- 0.01279 0.01562 0.01628 0.01695 0.01817 Eigenvalues --- 0.01865 0.01905 0.01961 0.02039 0.02076 Eigenvalues --- 0.02121 0.02145 0.02153 0.02183 0.02198 Eigenvalues --- 0.02210 0.02258 0.02268 0.02337 0.02481 Eigenvalues --- 0.02504 0.02549 0.02593 0.02638 0.02986 Eigenvalues --- 0.03350 0.03561 0.04545 0.05256 0.05684 Eigenvalues --- 0.05978 0.06387 0.06468 0.07466 0.08108 Eigenvalues --- 0.08440 0.09143 0.10222 0.10757 0.12691 Eigenvalues --- 0.13688 0.15404 0.15716 0.15888 0.15984 Eigenvalues --- 0.15988 0.16004 0.16010 0.16026 0.16191 Eigenvalues --- 0.16763 0.17151 0.18262 0.20922 0.21021 Eigenvalues --- 0.22006 0.22563 0.22910 0.23098 0.23721 Eigenvalues --- 0.23952 0.24263 0.24604 0.24893 0.24999 Eigenvalues --- 0.25253 0.25739 0.26379 0.27633 0.28662 Eigenvalues --- 0.30037 0.30758 0.31127 0.31709 0.33230 Eigenvalues --- 0.33362 0.34133 0.34568 0.34879 0.35028 Eigenvalues --- 0.35143 0.35225 0.35334 0.35406 0.35446 Eigenvalues --- 0.35463 0.35524 0.35733 0.35827 0.36105 Eigenvalues --- 0.36411 0.36595 0.38017 0.40695 0.42425 Eigenvalues --- 0.42530 0.44541 0.45360 0.45830 0.46381 Eigenvalues --- 0.46547 0.47878 0.48919 0.49390 0.50277 Eigenvalues --- 0.51278 0.51952 0.52041 0.52541 0.53781 Eigenvalues --- 0.55391 0.56328 0.57162 0.59006 0.62808 Eigenvalues --- 0.65186 0.68122 1.29898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.57865352D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38731 0.61269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 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0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.232095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606856 5.318261 7.278285 2 9 0 -1.117583 7.949382 3.830045 3 9 0 3.886706 9.618553 3.858113 4 8 0 3.104094 5.630765 4.900756 5 1 0 3.259482 5.388349 3.966177 6 7 0 5.281243 7.428712 0.957481 7 7 0 4.376794 6.028897 2.470964 8 7 0 4.959880 7.077843 3.090260 9 7 0 2.045540 7.545518 8.477222 10 7 0 -0.362121 9.394138 15.463687 11 6 0 4.592426 6.286023 1.193316 12 6 0 5.490423 7.901353 2.173723 13 6 0 4.932940 7.176705 4.541267 14 6 0 3.528694 6.933764 5.059553 15 6 0 2.414512 8.012833 4.918596 16 6 0 1.056040 7.523332 4.579246 17 6 0 0.112352 8.380445 4.146440 18 6 0 0.347024 9.811575 4.260713 19 6 0 1.636164 10.187597 4.203229 20 6 0 2.660913 9.352322 4.356330 21 6 0 3.059363 7.586260 6.291729 22 6 0 2.276087 6.926750 7.357088 23 6 0 0.975948 5.536104 8.857425 24 6 0 1.308897 6.770019 9.345536 25 6 0 0.949588 7.317668 10.667246 26 6 0 0.334641 6.521063 11.642178 27 6 0 -0.006395 7.050534 12.876476 28 6 0 0.270942 8.394692 13.152891 29 6 0 0.890031 9.199507 12.190630 30 6 0 1.225421 8.659668 10.957963 31 6 0 -0.079731 8.948487 14.432994 32 1 0 4.240095 5.626674 0.413477 33 1 0 6.002660 8.815439 2.436784 34 1 0 0.824408 6.471847 4.695404 35 1 0 -0.476995 10.448603 4.576585 36 1 0 3.686071 8.378481 6.689139 37 1 0 0.399331 4.753522 9.328258 38 1 0 0.125953 5.475439 11.443486 39 1 0 -0.481447 6.430886 13.628542 40 1 0 1.103079 10.239287 12.412081 41 1 0 1.704666 9.273141 10.204416 42 1 0 5.314130 8.155688 4.821082 43 1 0 5.575878 6.399875 4.964182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122082 0.000000 3 F 5.948765 5.275399 0.000000 4 O 2.827018 4.934062 4.195478 0.000000 5 H 3.702181 5.073078 4.277816 0.977930 0.000000 6 N 7.609710 7.033328 3.892788 4.849949 4.159669 7 N 5.593559 5.976918 3.879432 2.771671 1.973411 8 N 5.646101 6.184046 2.862954 2.969153 2.552053 9 N 2.567210 5.636018 5.387349 4.192604 5.145538 10 N 9.353633 11.747326 12.360916 11.736829 12.702563 11 C 6.846681 6.505637 4.324920 4.048407 3.204889 12 C 6.914550 6.812595 2.890995 4.276311 3.808566 13 C 4.691259 6.140985 2.742977 2.421536 2.515831 14 C 3.350535 4.912337 2.963059 1.379605 1.912134 15 C 3.671670 3.696574 2.422874 2.479937 2.917018 16 C 3.528533 2.338260 3.594809 2.807081 3.128764 17 C 4.628064 1.341141 3.982687 4.132827 4.346212 18 C 5.557229 2.407968 3.567730 5.048788 5.304158 19 C 5.759103 3.568192 2.346883 4.837983 5.071897 20 C 5.091416 4.064757 1.349692 3.787189 4.027851 21 C 2.868256 4.861957 3.276766 2.400160 3.206096 22 C 1.743937 5.000280 4.699225 2.898058 3.851236 23 C 1.714405 5.956621 7.080397 4.493685 5.400062 24 C 2.543601 6.139979 6.698586 4.927140 5.886535 25 C 3.989321 7.170745 7.764343 6.382786 7.345898 26 C 4.702002 8.073318 9.099631 7.342294 8.292088 27 C 6.078083 9.158634 10.152922 8.677731 9.634430 28 C 6.764620 9.436194 10.048109 9.152256 10.117568 29 C 6.301511 8.688653 8.864902 8.413101 9.369143 30 C 4.985030 7.536670 7.642629 7.028046 7.982732 31 C 8.198353 10.700368 11.314138 10.583365 11.548991 32 H 7.358985 6.765547 5.284458 4.628842 3.693247 33 H 7.415759 7.306784 2.672532 4.961349 4.648550 34 H 2.935007 2.589070 4.469953 2.438557 2.763209 35 H 6.161333 2.685848 4.499675 6.011726 6.319812 36 H 3.746355 5.606571 3.097214 3.329708 4.066619 37 H 2.445289 6.537959 8.108810 5.261946 6.110269 38 H 4.423423 8.101312 9.425844 7.190325 8.107820 39 H 6.776777 9.935846 11.167062 9.469454 10.413584 40 H 7.129246 9.155673 9.016888 9.036734 9.975719 41 H 4.920659 7.095776 6.719834 6.584385 7.511637 42 H 5.275672 6.510887 2.259385 3.356462 3.551141 43 H 4.719968 6.963452 3.799549 2.589453 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618913 6.142594 0.000000 10 N 15.688865 14.233517 13.667137 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818455 15.422432 12 C 1.321511 2.198775 1.341523 7.192213 14.598076 13 C 3.609480 2.431648 1.454621 4.895390 12.339122 14 C 4.488139 2.870340 2.438682 3.775506 11.377077 15 C 4.924406 3.711799 3.270462 3.608094 10.991662 16 C 5.565831 4.207802 4.201846 4.021668 11.134727 17 C 6.147576 5.149997 5.129407 4.815599 11.372458 18 C 6.398117 5.809553 5.488323 5.079263 11.233155 19 C 5.606508 5.273194 4.685761 5.041348 11.463884 20 C 4.703039 4.188556 3.472958 4.541473 11.511467 21 C 5.780637 4.331195 3.757640 2.409539 9.954888 22 C 7.087869 5.393822 5.042955 1.300279 8.874971 23 C 9.193837 7.252275 7.176968 2.307883 7.766438 24 C 9.304454 7.564456 7.249339 1.377683 6.863678 25 C 10.632737 8.976954 8.576170 2.459519 5.388706 26 C 11.809125 10.034560 9.738488 3.740806 4.831560 27 C 13.044715 11.337141 10.974273 4.879435 3.508943 28 C 13.219843 11.685828 11.179302 5.072690 2.596043 29 C 12.190245 10.801953 10.192245 4.226142 3.509797 30 C 10.861611 9.427686 8.851504 2.840423 4.833351 31 C 14.582154 13.094838 12.552077 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574498 16.182800 33 H 2.152160 3.226364 2.129239 7.332011 14.510187 34 H 5.895001 4.214711 4.477259 4.116562 11.220676 35 H 7.441435 6.893962 6.567404 5.477778 10.938651 36 H 6.024826 4.877565 4.033135 2.565621 9.716590 37 H 10.052841 8.029276 8.069306 3.351046 7.730370 38 H 11.846881 9.943949 9.783197 4.094968 5.635286 39 H 13.955646 12.176028 11.877794 5.845013 3.487529 40 H 12.512564 11.281419 10.571944 4.860838 3.489038 41 H 10.084623 8.801799 8.125698 2.466592 5.652095 42 H 3.931537 3.305282 2.069538 4.941998 12.125124 43 H 4.147164 2.791337 2.085828 5.110502 12.428397 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061881 3.621135 1.516426 0.000000 15 C 4.647891 4.124074 2.680292 1.557453 0.000000 16 C 5.049899 5.058971 3.892549 2.586948 1.483312 17 C 5.760087 5.748460 4.984270 3.820740 2.455871 18 C 6.313626 5.870181 5.296402 4.363824 2.818295 19 C 5.746420 4.919463 4.477552 3.860361 2.418093 20 C 4.810155 3.856839 3.151130 2.664017 1.473462 21 C 5.480393 4.792421 2.596563 1.471149 1.575846 22 C 6.615741 6.176493 3.879457 2.616818 2.673009 23 C 8.507635 8.405163 6.081001 4.784747 4.870116 24 C 8.801960 8.378542 6.031590 4.829488 4.729140 25 C 10.202446 9.648824 7.308528 6.184286 5.972959 26 C 11.285508 10.869173 8.485114 7.328250 7.194289 27 C 12.578945 12.061833 9.689616 8.579906 8.373450 28 C 12.890040 12.166696 9.868018 8.845868 8.517296 29 C 11.963988 11.098974 8.885358 7.934002 7.524275 30 C 10.598077 9.794292 7.557702 6.563159 6.189208 31 C 14.290096 13.506030 11.229976 10.244083 9.880307 32 H 1.080290 3.136232 4.463326 4.878586 5.415035 33 H 3.151653 1.080343 2.873778 4.066955 4.436031 34 H 5.147534 5.493092 4.171405 2.767514 2.225507 35 H 7.380556 6.918981 6.322496 5.350971 3.796150 36 H 5.950120 4.885930 2.759040 2.183466 2.210290 37 H 9.279433 9.328206 7.024294 5.724353 5.842019 38 H 11.210370 10.981398 8.581495 7.379699 7.365464 39 H 13.431307 13.001476 10.604263 9.474265 9.314091 40 H 12.396150 11.381507 9.273455 8.418418 7.926492 41 H 9.922800 8.983640 6.847485 5.938803 5.480160 42 H 4.144537 2.665384 1.087203 2.176636 2.904772 43 H 3.898663 3.169921 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636258 3.730666 4.053867 3.626883 2.650190 22 C 3.092059 4.135606 4.650918 4.581424 3.877633 23 C 4.717871 5.570409 6.309117 6.613155 6.136978 24 C 4.832073 5.572773 6.002640 6.183063 5.778271 25 C 6.092403 6.659683 6.901183 7.105730 6.848074 26 C 7.170074 7.726112 8.081686 8.394963 8.155437 27 C 8.378325 8.831552 9.054260 9.368265 9.219852 28 C 8.653498 9.007859 9.004676 9.229019 9.165616 29 C 7.795529 8.123093 7.972017 8.082797 8.033407 30 C 6.481356 6.907514 6.852126 6.937558 6.791316 31 C 10.020848 10.304018 10.217747 10.446425 10.450521 32 H 5.575764 6.209390 6.889893 6.476472 5.649810 33 H 5.543350 6.148810 6.025381 4.906061 3.891037 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370383 3.695236 2.727877 37 H 5.536807 6.331523 7.160074 7.571318 7.140294 38 H 7.223345 7.854052 8.393043 8.769635 8.466642 39 H 9.243758 9.698642 9.993580 10.365022 10.216807 40 H 8.290472 8.529810 8.197522 8.226306 8.252799 41 H 5.926642 6.327041 6.120515 6.070846 5.926280 42 H 4.311575 5.250157 5.265749 4.247097 2.947455 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307769 7.332206 9.053348 9.469996 10.900765 33 H 5.003446 6.454756 8.788999 8.599186 9.773298 34 H 2.963983 3.065758 4.268607 4.684802 6.032743 35 H 4.862155 5.264419 6.676023 6.282060 6.995288 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292938 4.840251 2.722844 2.734354 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733544 4.038671 2.675805 2.146679 42 H 2.751549 4.143829 6.478743 6.199407 7.343646 43 H 3.082651 4.110014 6.087922 6.127022 7.400665 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922090 13.243353 13.627500 12.754975 11.378642 33 H 11.051239 12.174186 12.159958 11.019255 9.770198 34 H 6.964192 8.243486 8.690958 7.976393 6.645828 35 H 8.124465 8.980898 8.850480 7.835986 6.842550 36 H 6.262163 7.326725 7.310504 6.225619 4.935254 37 H 2.912492 4.246261 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716930 9.742172 8.658663 7.391404 43 H 8.490046 9.705129 9.958745 9.056304 7.743291 31 32 33 34 35 31 C 0.000000 32 H 15.041350 0.000000 33 H 13.450734 4.167569 0.000000 34 H 10.088205 5.542214 6.116214 0.000000 35 H 9.977824 7.926752 7.016544 4.185971 0.000000 36 H 8.629802 6.874832 4.862102 3.974840 5.106800 37 H 6.624618 9.746137 9.766723 4.959504 7.468621 38 H 4.587105 11.773280 11.261082 6.856915 8.500014 39 H 2.673357 14.056232 13.152384 9.028173 9.903535 40 H 2.673816 13.231915 11.204454 8.591762 7.995965 41 H 4.601125 10.751168 8.889227 6.242702 6.149296 42 H 11.050390 5.193885 2.567922 4.796740 6.233327 43 H 11.319883 4.805317 3.522050 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611045 2.251685 0.000000 39 H 8.325663 4.699124 2.460952 0.000000 40 H 6.548780 6.332365 4.958548 4.300514 0.000000 41 H 4.133226 4.785239 4.295367 4.958039 2.483773 42 H 2.487940 7.486295 8.829334 10.683399 8.927352 43 H 3.234459 6.967946 8.516903 10.571816 9.498327 41 42 43 41 H 0.000000 42 H 6.577022 0.000000 43 H 7.120533 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267971 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5497976729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000033 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3226 1110. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1224 350. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000000191 -0.000000807 2 9 -0.000000318 0.000000653 0.000000405 3 9 -0.000000588 0.000001426 0.000000622 4 8 0.000000099 0.000000928 -0.000000746 5 1 0.000000128 0.000001266 -0.000000980 6 7 -0.000000476 0.000002707 -0.000000271 7 7 -0.000000061 0.000001973 -0.000000820 8 7 -0.000000210 0.000001895 -0.000000394 9 7 0.000000187 -0.000000641 -0.000000007 10 7 0.000000465 -0.000003642 0.000000912 11 6 -0.000000260 0.000002523 -0.000000697 12 6 -0.000000538 0.000002405 -0.000000230 13 6 -0.000000152 0.000001334 -0.000000395 14 6 -0.000000061 0.000000944 -0.000000327 15 6 -0.000000294 0.000000770 0.000000172 16 6 -0.000000195 0.000000706 0.000000062 17 6 -0.000000298 0.000000667 0.000000488 18 6 -0.000000685 0.000000660 0.000000980 19 6 -0.000000665 0.000001056 0.000001013 20 6 -0.000000383 0.000000930 0.000000647 21 6 -0.000000006 0.000000363 -0.000000130 22 6 0.000000104 -0.000000106 -0.000000282 23 6 0.000000437 -0.000000944 -0.000000660 24 6 0.000000341 -0.000001052 -0.000000248 25 6 0.000000338 -0.000001645 0.000000001 26 6 0.000000548 -0.000002074 -0.000000210 27 6 0.000000592 -0.000002611 -0.000000043 28 6 0.000000417 -0.000002633 0.000000471 29 6 0.000000212 -0.000002217 0.000000692 30 6 0.000000162 -0.000001598 0.000000526 31 6 0.000000403 -0.000003187 0.000000634 32 1 -0.000000218 0.000002764 -0.000000909 33 1 -0.000000576 0.000002298 0.000000135 34 1 0.000000007 0.000000662 -0.000000302 35 1 -0.000000650 0.000000459 0.000001281 36 1 -0.000000135 0.000000301 0.000000166 37 1 0.000000649 -0.000001189 -0.000000905 38 1 0.000000720 -0.000002033 -0.000000625 39 1 0.000000749 -0.000002951 -0.000000213 40 1 0.000000051 -0.000002243 0.000001089 41 1 0.000000009 -0.000001315 0.000000683 42 1 -0.000000267 0.000001289 -0.000000056 43 1 0.000000013 0.000001294 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000039 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 101 DE= 3.14D-11 DEPred=-3.23D-11 R=-9.71D-01 Trust test=-9.71D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00145 0.00216 0.00295 0.00925 0.01055 Eigenvalues --- 0.01303 0.01549 0.01636 0.01695 0.01817 Eigenvalues --- 0.01862 0.01884 0.01963 0.02045 0.02081 Eigenvalues --- 0.02122 0.02145 0.02153 0.02182 0.02198 Eigenvalues --- 0.02210 0.02262 0.02269 0.02361 0.02492 Eigenvalues --- 0.02503 0.02548 0.02568 0.02625 0.02995 Eigenvalues --- 0.03311 0.03564 0.04481 0.05260 0.05684 Eigenvalues --- 0.05962 0.06438 0.06646 0.07469 0.08085 Eigenvalues --- 0.08406 0.09163 0.10308 0.10906 0.12712 Eigenvalues --- 0.13818 0.15460 0.15736 0.15809 0.15968 Eigenvalues --- 0.15987 0.16004 0.16012 0.16027 0.16196 Eigenvalues --- 0.16753 0.17192 0.18313 0.20898 0.20992 Eigenvalues --- 0.21994 0.22625 0.22878 0.23124 0.23730 Eigenvalues --- 0.23949 0.24284 0.24612 0.24869 0.24990 Eigenvalues --- 0.25191 0.25759 0.26365 0.27525 0.28631 Eigenvalues --- 0.29500 0.30690 0.30767 0.31544 0.33122 Eigenvalues --- 0.33311 0.33571 0.34362 0.34867 0.35028 Eigenvalues --- 0.35137 0.35244 0.35333 0.35403 0.35448 Eigenvalues --- 0.35462 0.35513 0.35709 0.35763 0.36027 Eigenvalues --- 0.36140 0.36575 0.37833 0.40653 0.42519 Eigenvalues --- 0.42567 0.44013 0.45322 0.45817 0.46391 Eigenvalues --- 0.46503 0.47740 0.49130 0.49348 0.49809 Eigenvalues --- 0.50524 0.51900 0.51995 0.52558 0.53792 Eigenvalues --- 0.54943 0.56372 0.56957 0.58827 0.62774 Eigenvalues --- 0.65183 0.67136 1.29870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.31396984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70859 0.29141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.309389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318273 7.278277 2 9 0 -1.117584 7.949382 3.830022 3 9 0 3.886704 9.618554 3.858109 4 8 0 3.104088 5.630768 4.900757 5 1 0 3.259482 5.388350 3.966180 6 7 0 5.281259 7.428702 0.957490 7 7 0 4.376808 6.028890 2.470973 8 7 0 4.959884 7.077841 3.090267 9 7 0 2.045531 7.545522 8.477221 10 7 0 -0.362089 9.394122 15.463706 11 6 0 4.592447 6.286010 1.193326 12 6 0 5.490429 7.901350 2.173731 13 6 0 4.932935 7.176709 4.541274 14 6 0 3.528687 6.933768 5.059554 15 6 0 2.414505 8.012837 4.918590 16 6 0 1.056036 7.523335 4.579235 17 6 0 0.112349 8.380446 4.146422 18 6 0 0.347020 9.811577 4.260693 19 6 0 1.636160 10.187598 4.203214 20 6 0 2.660909 9.352325 4.356322 21 6 0 3.059351 7.586266 6.291726 22 6 0 2.276072 6.926757 7.357084 23 6 0 0.975927 5.536114 8.857419 24 6 0 1.308886 6.770024 9.345533 25 6 0 0.949585 7.317669 10.667248 26 6 0 0.334650 6.521060 11.642183 27 6 0 -0.006378 7.050526 12.876486 28 6 0 0.270956 8.394685 13.152901 29 6 0 0.890032 9.199505 12.190635 30 6 0 1.225414 8.659670 10.957965 31 6 0 -0.079708 8.948476 14.433009 32 1 0 4.240124 5.626656 0.413487 33 1 0 6.002659 8.815440 2.436791 34 1 0 0.824403 6.471850 4.695393 35 1 0 -0.477001 10.448605 4.576559 36 1 0 3.686059 8.378487 6.689138 37 1 0 0.399305 4.753534 9.328250 38 1 0 0.125967 5.475434 11.443491 39 1 0 -0.481420 6.430874 13.628555 40 1 0 1.103077 10.239285 12.412087 41 1 0 1.704650 9.273147 10.204415 42 1 0 5.314122 8.155693 4.821088 43 1 0 5.575873 6.399882 4.964196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948764 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702182 5.073079 4.277816 0.977930 0.000000 6 N 7.609710 7.033331 3.892792 4.849948 4.159668 7 N 5.593560 5.976927 3.879438 2.771672 1.973411 8 N 5.646102 6.184047 2.862956 2.969153 2.552052 9 N 2.567210 5.636032 5.387353 4.192603 5.145538 10 N 9.353633 11.747368 12.360926 11.736827 12.702563 11 C 6.846682 6.505646 4.324926 4.048407 3.204888 12 C 6.914550 6.812594 2.890995 4.276310 3.808564 13 C 4.691262 6.140984 2.742977 2.421537 2.515831 14 C 3.350536 4.912337 2.963059 1.379605 1.912134 15 C 3.671666 3.696575 2.422874 2.479938 2.917019 16 C 3.528526 2.338260 3.594808 2.807081 3.128766 17 C 4.628055 1.341141 3.982686 4.132826 4.346214 18 C 5.557222 2.407968 3.567730 5.048789 5.304159 19 C 5.759097 3.568192 2.346883 4.837983 5.071898 20 C 5.091412 4.064757 1.349692 3.787189 4.027852 21 C 2.868256 4.861957 3.276767 2.400161 3.206097 22 C 1.743937 5.000283 4.699226 2.898058 3.851237 23 C 1.714405 5.956624 7.080398 4.493685 5.400063 24 C 2.543601 6.139992 6.698589 4.927139 5.886535 25 C 3.989321 7.170767 7.764349 6.382785 7.345898 26 C 4.702002 8.073348 9.099636 7.342291 8.292087 27 C 6.078083 9.158669 10.152929 8.677728 9.634429 28 C 6.764620 9.436228 10.048117 9.152254 10.117568 29 C 6.301510 8.688682 8.864911 8.413100 9.369144 30 C 4.985030 7.536691 7.642636 7.028046 7.982733 31 C 8.198352 10.700407 11.314148 10.583363 11.548991 32 H 7.358985 6.765560 5.284465 4.628842 3.693247 33 H 7.415758 7.306779 2.672527 4.961348 4.648548 34 H 2.934999 2.589070 4.469953 2.438557 2.763211 35 H 6.161326 2.685848 4.499675 6.011726 6.319814 36 H 3.746356 5.606573 3.097217 3.329708 4.066618 37 H 2.445289 6.537959 8.108811 5.261947 6.110270 38 H 4.423423 8.101343 9.425848 7.190321 8.107816 39 H 6.776777 9.935885 11.167069 9.469451 10.413582 40 H 7.129246 9.155700 9.016897 9.036734 9.975721 41 H 4.920659 7.095790 6.719842 6.584386 7.511640 42 H 5.275674 6.510884 2.259383 3.356462 3.551141 43 H 4.719973 6.963453 3.799549 2.589455 2.717517 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187182 6.618915 6.142593 0.000000 10 N 15.688868 14.233518 13.667133 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192212 14.598074 13 C 3.609480 2.431648 1.454621 4.895386 12.339113 14 C 4.488140 2.870342 2.438682 3.775506 11.377076 15 C 4.924410 3.711807 3.270464 3.608098 10.991673 16 C 5.565834 4.207810 4.201848 4.021677 11.134748 17 C 6.147580 5.150006 5.129409 4.815611 11.372491 18 C 6.398122 5.809562 5.488326 5.079276 11.233192 19 C 5.606513 5.273203 4.685764 5.041357 11.463912 20 C 4.703044 4.188564 3.472961 4.541479 11.511483 21 C 5.780639 4.331198 3.757640 2.409539 9.954888 22 C 7.087870 5.393824 5.042955 1.300279 8.874971 23 C 9.193838 7.252276 7.176968 2.307883 7.766437 24 C 9.304455 7.564457 7.249338 1.377683 6.863678 25 C 10.632739 8.976956 8.576168 2.459519 5.388706 26 C 11.809125 10.034559 9.738484 3.740805 4.831560 27 C 13.044715 11.337140 10.974269 4.879435 3.508943 28 C 13.219846 11.685829 11.179299 5.072690 2.596043 29 C 12.190250 10.801956 10.192245 4.226143 3.509797 30 C 10.861615 9.427689 8.851504 2.840424 4.833351 31 C 14.582157 13.094839 12.552073 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574502 16.182807 33 H 2.152160 3.226364 2.129239 7.332009 14.510183 34 H 5.895003 4.214718 4.477261 4.116569 11.220695 35 H 7.441440 6.893971 6.567406 5.477793 10.938698 36 H 6.024828 4.877567 4.033135 2.565619 9.716587 37 H 10.052842 8.029278 8.069307 3.351046 7.730369 38 H 11.846878 9.943945 9.783190 4.094967 5.635285 39 H 13.955645 12.176026 11.877788 5.845012 3.487529 40 H 12.512570 11.281423 10.571945 4.860839 3.489038 41 H 10.084629 8.801805 8.125701 2.466594 5.652096 42 H 3.931538 3.305282 2.069538 4.941994 12.125114 43 H 4.147164 2.791335 2.085828 5.110494 12.428378 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061883 3.621135 1.516426 0.000000 15 C 4.647898 4.124074 2.680292 1.557453 0.000000 16 C 5.049907 5.058971 3.892549 2.586948 1.483312 17 C 5.760097 5.748459 4.984270 3.820740 2.455872 18 C 6.313636 5.870181 5.296402 4.363825 2.818296 19 C 5.746429 4.919464 4.477552 3.860361 2.418093 20 C 4.810163 3.856840 3.151129 2.664018 1.473462 21 C 5.480396 4.792421 2.596563 1.471149 1.575846 22 C 6.615744 6.176493 3.879456 2.616818 2.673010 23 C 8.507637 8.405162 6.081001 4.784747 4.870116 24 C 8.801962 8.378541 6.031586 4.829488 4.729144 25 C 10.202449 9.648823 7.308523 6.184285 5.972965 26 C 11.285509 10.869170 8.485105 7.328248 7.194296 27 C 12.578947 12.061830 9.689607 8.579903 8.373459 28 C 12.890044 12.166694 9.868010 8.845867 8.517305 29 C 11.963994 11.098974 8.885353 7.934002 7.524283 30 C 10.598083 9.794293 7.557699 6.563159 6.189215 31 C 14.290100 13.506028 11.229967 10.244082 9.880318 32 H 1.080290 3.136232 4.463326 4.878588 5.415044 33 H 3.151653 1.080343 2.873778 4.066954 4.436029 34 H 5.147540 5.493091 4.171405 2.767514 2.225507 35 H 7.380566 6.918981 6.322496 5.350971 3.796151 36 H 5.950122 4.885930 2.759038 2.183466 2.210291 37 H 9.279435 9.328206 7.024294 5.724353 5.842019 38 H 11.210369 10.981392 8.581484 7.379695 7.365470 39 H 13.431308 13.001472 10.604253 9.474262 9.314100 40 H 12.396157 11.381509 9.273451 8.418419 7.926501 41 H 9.922807 8.983643 6.847484 5.938805 5.480166 42 H 4.144537 2.665384 1.087203 2.176636 2.904770 43 H 3.898661 3.169922 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636258 3.730667 4.053868 3.626884 2.650190 22 C 3.092060 4.135609 4.650921 4.581426 3.877635 23 C 4.717872 5.570412 6.309120 6.613156 6.136978 24 C 4.832081 5.572784 6.002652 6.183071 5.778276 25 C 6.092415 6.659702 6.901203 7.105745 6.848083 26 C 7.170090 7.726136 8.081711 8.394981 8.155447 27 C 8.378343 8.831580 9.054291 9.368287 9.219864 28 C 8.653516 9.007887 9.004706 9.229042 9.165629 29 C 7.795545 8.123117 7.972044 8.082817 8.033420 30 C 6.481368 6.907532 6.852147 6.937574 6.791326 31 C 10.020868 10.304049 10.217781 10.446451 10.450536 32 H 5.575775 6.209403 6.889906 6.476485 5.649820 33 H 5.543346 6.148806 6.025376 4.906056 3.891033 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385979 4.370386 3.695238 2.727879 37 H 5.536807 6.331523 7.160074 7.571318 7.140294 38 H 7.223360 7.854076 8.393068 8.769652 8.466651 39 H 9.243778 9.698672 9.993613 10.365046 10.216820 40 H 8.290487 8.529833 8.197548 8.226327 8.252812 41 H 5.926651 6.327055 6.120531 6.070859 5.926289 42 H 4.311573 5.250155 5.265747 4.247094 2.947452 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307773 7.332210 9.053351 9.470000 10.900770 33 H 5.003445 6.454755 8.788998 8.599184 9.773295 34 H 2.963983 3.065759 4.268608 4.684809 6.032754 35 H 4.862157 5.264422 6.676027 6.282075 6.995313 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292935 4.840250 2.722845 2.734353 2.162112 39 H 8.228064 6.868843 5.068352 4.654513 3.406394 40 H 6.951571 6.156445 5.896750 4.634855 3.406445 41 H 4.471008 3.733546 4.038670 2.675805 2.146679 42 H 2.751548 4.143827 6.478742 6.199404 7.343640 43 H 3.082649 4.110011 6.087921 6.127014 7.400654 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922093 13.243357 13.627507 12.754983 11.378650 33 H 11.051234 12.174181 12.159954 11.019254 9.770197 34 H 6.964206 8.243502 8.690974 7.976407 6.645838 35 H 8.124496 8.980936 8.850518 7.836019 6.842576 36 H 6.262159 7.326721 7.310501 6.225617 4.935253 37 H 2.912493 4.246261 5.282273 5.310435 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602006 9.716921 9.742164 8.658657 7.391400 43 H 8.490030 9.705111 9.958728 9.056292 7.743281 31 32 33 34 35 31 C 0.000000 32 H 15.041357 0.000000 33 H 13.450730 4.167569 0.000000 34 H 10.088223 5.542222 6.116211 0.000000 35 H 9.977868 7.926766 7.016540 4.185971 0.000000 36 H 8.629798 6.874835 4.862101 3.974840 5.106803 37 H 6.624617 9.746139 9.766722 4.959504 7.468622 38 H 4.587105 11.773281 11.261075 6.856930 8.500045 39 H 2.673357 14.056235 13.152377 9.028191 9.903576 40 H 2.673816 13.231924 11.204454 8.591775 7.995997 41 H 4.601125 10.751176 8.889228 6.242709 6.149314 42 H 11.050381 5.193885 2.567922 4.796739 6.233325 43 H 11.319865 4.805315 3.522051 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611039 2.251688 0.000000 39 H 8.325658 4.699125 2.460953 0.000000 40 H 6.548780 6.332363 4.958549 4.300514 0.000000 41 H 4.133228 4.785237 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829324 10.683388 8.927347 43 H 3.234455 6.967947 8.516886 10.571796 9.498316 41 42 43 41 H 0.000000 42 H 6.577021 0.000000 43 H 7.120528 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491884378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000026 0.000015 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2883 1790. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000000223 -0.000000766 2 9 -0.000000285 0.000000641 0.000000430 3 9 -0.000000539 0.000001418 0.000000613 4 8 0.000000069 0.000000874 -0.000000823 5 1 0.000000129 0.000001271 -0.000000907 6 7 -0.000000523 0.000002767 -0.000000324 7 7 -0.000000126 0.000002049 -0.000000726 8 7 -0.000000156 0.000001861 -0.000000473 9 7 0.000000128 -0.000000561 -0.000000002 10 7 0.000000380 -0.000003590 0.000000885 11 6 -0.000000281 0.000002504 -0.000000740 12 6 -0.000000479 0.000002341 -0.000000082 13 6 -0.000000103 0.000001325 -0.000000410 14 6 0.000000005 0.000000970 -0.000000404 15 6 -0.000000212 0.000000763 0.000000090 16 6 -0.000000176 0.000000650 0.000000057 17 6 -0.000000459 0.000000841 0.000000439 18 6 -0.000000513 0.000000662 0.000001015 19 6 -0.000000605 0.000000823 0.000001062 20 6 -0.000000645 0.000001174 0.000000571 21 6 -0.000000060 0.000000369 0.000000022 22 6 0.000000155 -0.000000181 -0.000000301 23 6 0.000000484 -0.000000949 -0.000000645 24 6 0.000000328 -0.000001099 -0.000000268 25 6 0.000000382 -0.000001610 -0.000000003 26 6 0.000000520 -0.000002084 -0.000000179 27 6 0.000000587 -0.000002513 -0.000000016 28 6 0.000000366 -0.000002624 0.000000520 29 6 0.000000158 -0.000002244 0.000000799 30 6 0.000000213 -0.000001620 0.000000515 31 6 0.000000518 -0.000003284 0.000000539 32 1 -0.000000250 0.000002784 -0.000000925 33 1 -0.000000571 0.000002275 0.000000116 34 1 -0.000000007 0.000000580 -0.000000306 35 1 -0.000000656 0.000000462 0.000001313 36 1 -0.000000147 0.000000349 0.000000151 37 1 0.000000663 -0.000001190 -0.000000929 38 1 0.000000697 -0.000002033 -0.000000637 39 1 0.000000732 -0.000002944 -0.000000251 40 1 0.000000059 -0.000002249 0.000001073 41 1 0.000000030 -0.000001315 0.000000684 42 1 -0.000000236 0.000001278 -0.000000050 43 1 -0.000000009 0.000001280 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000049 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 102 DE= -1.91D-11 DEPred=-6.31D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00185 0.00264 0.00919 0.01053 Eigenvalues --- 0.01287 0.01531 0.01636 0.01691 0.01815 Eigenvalues --- 0.01862 0.01895 0.01959 0.02037 0.02075 Eigenvalues --- 0.02121 0.02145 0.02153 0.02182 0.02198 Eigenvalues --- 0.02210 0.02261 0.02269 0.02355 0.02482 Eigenvalues --- 0.02498 0.02549 0.02584 0.02626 0.02946 Eigenvalues --- 0.03267 0.03569 0.04389 0.05236 0.05683 Eigenvalues --- 0.05941 0.06427 0.06578 0.07469 0.08086 Eigenvalues --- 0.08419 0.09150 0.10255 0.10855 0.12744 Eigenvalues --- 0.13872 0.15450 0.15734 0.15797 0.15986 Eigenvalues --- 0.15988 0.16004 0.16012 0.16026 0.16189 Eigenvalues --- 0.16737 0.17180 0.18214 0.20930 0.20959 Eigenvalues --- 0.21967 0.22551 0.22890 0.23025 0.23721 Eigenvalues --- 0.23952 0.24282 0.24613 0.24866 0.24988 Eigenvalues --- 0.25182 0.25825 0.26368 0.27604 0.28625 Eigenvalues --- 0.29846 0.30766 0.31135 0.31614 0.33174 Eigenvalues --- 0.33339 0.34007 0.34383 0.34862 0.35029 Eigenvalues --- 0.35139 0.35233 0.35333 0.35402 0.35447 Eigenvalues --- 0.35460 0.35527 0.35719 0.35805 0.36072 Eigenvalues --- 0.36193 0.36619 0.37894 0.40590 0.42517 Eigenvalues --- 0.42575 0.43677 0.45381 0.45824 0.46409 Eigenvalues --- 0.46572 0.47840 0.49099 0.49437 0.49816 Eigenvalues --- 0.51051 0.51783 0.51981 0.52586 0.53872 Eigenvalues --- 0.55210 0.56388 0.57039 0.58835 0.62973 Eigenvalues --- 0.65148 0.67363 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.83950402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33708 0.66292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 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0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.204560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606839 5.318272 7.278277 2 9 0 -1.117587 7.949376 3.830027 3 9 0 3.886697 9.618559 3.858108 4 8 0 3.104094 5.630771 4.900758 5 1 0 3.259498 5.388347 3.966184 6 7 0 5.281244 7.428703 0.957486 7 7 0 4.376828 6.028878 2.470978 8 7 0 4.959886 7.077843 3.090266 9 7 0 2.045534 7.545523 8.477221 10 7 0 -0.362094 9.394124 15.463703 11 6 0 4.592455 6.285998 1.193328 12 6 0 5.490409 7.901360 2.173724 13 6 0 4.932937 7.176715 4.541273 14 6 0 3.528690 6.933772 5.059553 15 6 0 2.414505 8.012836 4.918589 16 6 0 1.056036 7.523331 4.579235 17 6 0 0.112346 8.380442 4.146426 18 6 0 0.347014 9.811572 4.260700 19 6 0 1.636153 10.187598 4.203219 20 6 0 2.660904 9.352326 4.356322 21 6 0 3.059352 7.586270 6.291726 22 6 0 2.276077 6.926758 7.357084 23 6 0 0.975934 5.536113 8.857419 24 6 0 1.308890 6.770024 9.345534 25 6 0 0.949587 7.317669 10.667247 26 6 0 0.334625 6.521067 11.642172 27 6 0 -0.006404 7.050534 12.876474 28 6 0 0.270955 8.394685 13.152900 29 6 0 0.890059 9.199497 12.190645 30 6 0 1.225442 8.659663 10.957975 31 6 0 -0.079710 8.948477 14.433007 32 1 0 4.240142 5.626634 0.413494 33 1 0 6.002622 8.815461 2.436778 34 1 0 0.824406 6.471846 4.695390 35 1 0 -0.477008 10.448598 4.576569 36 1 0 3.686056 8.378493 6.689135 37 1 0 0.399316 4.753530 9.328251 38 1 0 0.125918 5.475448 11.443471 39 1 0 -0.481468 6.430888 13.628534 40 1 0 1.103124 10.239272 12.412105 41 1 0 1.704698 9.273134 10.204433 42 1 0 5.314122 8.155701 4.821083 43 1 0 5.575877 6.399891 4.964196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827017 4.934063 4.195478 0.000000 5 H 3.702182 5.073094 4.277821 0.977930 0.000000 6 N 7.609703 7.033323 3.892793 4.849942 4.159660 7 N 5.593561 5.976949 3.879455 2.771673 1.973410 8 N 5.646101 6.184052 2.862962 2.969152 2.552048 9 N 2.567209 5.636030 5.387352 4.192602 5.145539 10 N 9.353633 11.747360 12.360924 11.736826 12.702563 11 C 6.846678 6.505658 4.324940 4.048404 3.204884 12 C 6.914544 6.812580 2.890988 4.276305 3.808557 13 C 4.691262 6.140987 2.742979 2.421537 2.515827 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671666 3.696574 2.422874 2.479936 2.917025 16 C 3.528527 2.338260 3.594808 2.807081 3.128775 17 C 4.628054 1.341141 3.982686 4.132827 4.346226 18 C 5.557219 2.407968 3.567730 5.048788 5.304171 19 C 5.759095 3.568192 2.346883 4.837983 5.071908 20 C 5.091411 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000283 4.699226 2.898057 3.851237 23 C 1.714405 5.956621 7.080397 4.493684 5.400063 24 C 2.543601 6.139989 6.698588 4.927138 5.886536 25 C 3.989321 7.170763 7.764348 6.382784 7.345898 26 C 4.702002 8.073325 9.099634 7.342292 8.292088 27 C 6.078082 9.158648 10.152927 8.677728 9.634430 28 C 6.764620 9.436223 10.048115 9.152253 10.117569 29 C 6.301511 8.688692 8.864910 8.413098 9.369145 30 C 4.985030 7.536705 7.642636 7.028044 7.982733 31 C 8.198352 10.700400 11.314145 10.583362 11.548992 32 H 7.358983 6.765581 5.284482 4.628840 3.693244 33 H 7.415750 7.306752 2.672505 4.961341 4.648540 34 H 2.935002 2.589070 4.469952 2.438556 2.763220 35 H 6.161322 2.685848 4.499675 6.011726 6.319825 36 H 3.746357 5.606570 3.097214 3.329708 4.066619 37 H 2.445289 6.537957 8.108810 5.261945 6.110269 38 H 4.423423 8.101305 9.425846 7.190324 8.107819 39 H 6.776777 9.935853 11.167065 9.469452 10.413584 40 H 7.129247 9.155722 9.016897 9.036731 9.975721 41 H 4.920660 7.095821 6.719843 6.584382 7.511640 42 H 5.275676 6.510886 2.259384 3.356463 3.551138 43 H 4.719971 6.963454 3.799550 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142593 0.000000 10 N 15.688865 14.233522 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192208 14.598070 13 C 3.609480 2.431648 1.454621 4.895386 12.339114 14 C 4.488135 2.870347 2.438682 3.775506 11.377076 15 C 4.924403 3.711819 3.270465 3.608100 10.991673 16 C 5.565824 4.207826 4.201849 4.021678 11.134747 17 C 6.147573 5.150027 5.129413 4.815609 11.372484 18 C 6.398118 5.809586 5.488332 5.079272 11.233181 19 C 5.606512 5.273226 4.685771 5.041354 11.463903 20 C 4.703041 4.188583 3.472966 4.541478 11.511479 21 C 5.780635 4.331204 3.757642 2.409539 9.954888 22 C 7.087865 5.393828 5.042955 1.300279 8.874971 23 C 9.193832 7.252277 7.176967 2.307883 7.766438 24 C 9.304451 7.564460 7.249338 1.377683 6.863678 25 C 10.632735 8.976959 8.576168 2.459519 5.388706 26 C 11.809122 10.034563 9.738487 3.740807 4.831560 27 C 13.044712 11.337145 10.974272 4.879436 3.508943 28 C 13.219842 11.685833 11.179300 5.072690 2.596043 29 C 12.190246 10.801959 10.192243 4.226142 3.509796 30 C 10.861610 9.427693 8.851501 2.840423 4.833351 31 C 14.582154 13.094843 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182810 33 H 2.152160 3.226364 2.129239 7.332001 14.510177 34 H 5.894990 4.214728 4.477259 4.116574 11.220697 35 H 7.441438 6.893995 6.567412 5.477787 10.938683 36 H 6.024827 4.877573 4.033137 2.565619 9.716587 37 H 10.052834 8.029278 8.069305 3.351046 7.730370 38 H 11.846876 9.943950 9.783197 4.094970 5.635285 39 H 13.955642 12.176030 11.877794 5.845013 3.487529 40 H 12.512565 11.281426 10.571941 4.860837 3.489038 41 H 10.084624 8.801807 8.125696 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941996 12.125117 43 H 4.147167 2.791327 2.085828 5.110492 12.428377 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647903 4.124063 2.680293 1.557452 0.000000 16 C 5.049913 5.058957 3.892550 2.586948 1.483311 17 C 5.760109 5.748446 4.984272 3.820740 2.455871 18 C 6.313653 5.870170 5.296403 4.363824 2.818295 19 C 5.746446 4.919454 4.477554 3.860361 2.418093 20 C 4.810175 3.856830 3.151131 2.664017 1.473462 21 C 5.480398 4.792416 2.596563 1.471149 1.575847 22 C 6.615744 6.176487 3.879456 2.616818 2.673011 23 C 8.507634 8.405157 6.081001 4.784747 4.870116 24 C 8.801962 8.378536 6.031587 4.829488 4.729144 25 C 10.202449 9.648818 7.308523 6.184285 5.972966 26 C 11.285509 10.869168 8.485112 7.328250 7.194293 27 C 12.578947 12.061828 9.689613 8.579905 8.373456 28 C 12.890045 12.166691 9.868011 8.845867 8.517305 29 C 11.963996 11.098968 8.885348 7.934000 7.524288 30 C 10.598084 9.794286 7.557693 6.563157 6.189220 31 C 14.290101 13.506024 11.229968 10.244082 9.880318 32 H 1.080290 3.136232 4.463325 4.878590 5.415053 33 H 3.151653 1.080343 2.873780 4.066945 4.436009 34 H 5.147540 5.493076 4.171405 2.767515 2.225507 35 H 7.380583 6.918970 6.322497 5.350970 3.796150 36 H 5.950125 4.885927 2.759039 2.183466 2.210291 37 H 9.279431 9.328200 7.024294 5.724353 5.842018 38 H 11.210369 10.981394 8.581497 7.379700 7.365464 39 H 13.431308 13.001472 10.604262 9.474265 9.314095 40 H 12.396159 11.381500 9.273442 8.418416 7.926508 41 H 9.922809 8.983633 6.847473 5.938801 5.480176 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898658 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053865 3.626881 2.650189 22 C 3.092062 4.135608 4.650917 4.581423 3.877633 23 C 4.717872 5.570409 6.309114 6.613152 6.136977 24 C 4.832081 5.572781 6.002646 6.183066 5.778274 25 C 6.092415 6.659698 6.901195 7.105739 6.848081 26 C 7.170080 7.726118 8.081689 8.394965 8.155440 27 C 8.378335 8.831562 9.054269 9.368271 9.219857 28 C 8.653516 9.007882 9.004697 9.229035 9.165626 29 C 7.795553 8.123125 7.972049 8.082820 8.033422 30 C 6.481379 6.907543 6.852155 6.937579 6.791329 31 C 10.020867 10.304043 10.217771 10.446442 10.450532 32 H 5.575786 6.209423 6.889931 6.476509 5.649838 33 H 5.543323 6.148780 6.025350 4.906030 3.891010 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370380 3.695233 2.727876 37 H 5.536807 6.331520 7.160069 7.571315 7.140292 38 H 7.223343 7.854046 8.393036 8.769630 8.466641 39 H 9.243764 9.698647 9.993584 10.365025 10.216810 40 H 8.290501 8.529850 8.197563 8.226336 8.252817 41 H 5.926671 6.327080 6.120555 6.070874 5.926298 42 H 4.311575 5.250157 5.265748 4.247096 2.947453 43 H 4.673251 5.868688 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307777 7.332211 9.053349 9.470001 10.900771 33 H 5.003436 6.454746 8.788990 8.599176 9.773288 34 H 2.963986 3.065763 4.268611 4.684812 6.032758 35 H 4.862153 5.264417 6.676019 6.282066 6.995302 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751550 4.143829 6.478745 6.199406 7.343644 43 H 3.082649 4.110010 6.087920 6.127013 7.400653 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627509 12.754988 11.378654 33 H 11.051231 12.174178 12.159947 11.019243 9.770186 34 H 6.964200 8.243498 8.690977 7.976418 6.645851 35 H 8.124468 8.980909 8.850506 7.836024 6.842585 36 H 6.262164 7.326725 7.310501 6.225613 4.935248 37 H 2.912491 4.246260 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716929 9.742167 8.658654 7.391396 43 H 8.490039 9.705119 9.958728 9.056282 7.743271 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088226 5.542226 6.116190 0.000000 35 H 9.977854 7.926793 7.016513 4.185972 0.000000 36 H 8.629798 6.874840 4.862094 3.974842 5.106797 37 H 6.624619 9.746135 9.766715 4.959506 7.468615 38 H 4.587105 11.773279 11.261077 6.856915 8.500005 39 H 2.673357 14.056234 13.152377 9.028180 9.903539 40 H 2.673816 13.231931 11.204440 8.591791 7.996015 41 H 4.601124 10.751183 8.889212 6.242731 6.149342 42 H 11.050384 5.193886 2.567922 4.796740 6.233326 43 H 11.319864 4.805310 3.522064 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611049 2.251682 0.000000 39 H 8.325664 4.699122 2.460952 0.000000 40 H 6.548772 6.332367 4.958548 4.300514 0.000000 41 H 4.133217 4.785242 4.295367 4.958039 2.483773 42 H 2.487942 7.486297 8.829340 10.683400 8.927339 43 H 3.234456 6.967945 8.516903 10.571809 9.498301 41 42 43 41 H 0.000000 42 H 6.577010 0.000000 43 H 7.120508 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267963 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491813875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000014 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2970 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000000218 -0.000000866 2 9 -0.000000349 0.000000641 0.000000398 3 9 -0.000000649 0.000001425 0.000000645 4 8 0.000000308 0.000000877 -0.000000822 5 1 0.000000037 0.000001329 -0.000000908 6 7 -0.000000393 0.000002741 -0.000000254 7 7 -0.000000209 0.000001961 -0.000000774 8 7 -0.000000360 0.000001942 -0.000000411 9 7 0.000000117 -0.000000628 -0.000000096 10 7 0.000000474 -0.000003628 0.000000900 11 6 -0.000000273 0.000002705 -0.000000662 12 6 -0.000000331 0.000002179 -0.000000362 13 6 -0.000000137 0.000001337 -0.000000348 14 6 -0.000000199 0.000000734 -0.000000311 15 6 -0.000000233 0.000001051 0.000000230 16 6 -0.000000117 0.000000727 0.000000097 17 6 -0.000000322 0.000000526 0.000000494 18 6 -0.000000645 0.000000787 0.000000947 19 6 -0.000000541 0.000000998 0.000000995 20 6 -0.000000463 0.000000856 0.000000633 21 6 -0.000000021 0.000000386 -0.000000218 22 6 0.000000140 -0.000000130 -0.000000189 23 6 0.000000526 -0.000000939 -0.000000695 24 6 0.000000339 -0.000001006 -0.000000171 25 6 0.000000344 -0.000001597 0.000000002 26 6 0.000000635 -0.000002070 -0.000000300 27 6 0.000000594 -0.000002709 -0.000000014 28 6 0.000000427 -0.000002672 0.000000423 29 6 0.000000211 -0.000002114 0.000000581 30 6 0.000000119 -0.000001716 0.000000445 31 6 0.000000312 -0.000003122 0.000000866 32 1 -0.000000244 0.000002778 -0.000000883 33 1 -0.000000561 0.000002277 0.000000160 34 1 -0.000000024 0.000000669 -0.000000297 35 1 -0.000000678 0.000000454 0.000001293 36 1 -0.000000150 0.000000278 0.000000189 37 1 0.000000649 -0.000001187 -0.000000901 38 1 0.000000772 -0.000002035 -0.000000601 39 1 0.000000791 -0.000002952 -0.000000166 40 1 0.000000002 -0.000002221 0.000001103 41 1 -0.000000027 -0.000001311 0.000000657 42 1 -0.000000305 0.000001317 -0.000000062 43 1 0.000000067 0.000001281 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000072 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 103 DE= 2.23D-11 DEPred=-1.20D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00176 0.00199 0.00399 0.00890 0.01047 Eigenvalues --- 0.01253 0.01539 0.01632 0.01693 0.01817 Eigenvalues --- 0.01861 0.01898 0.01964 0.02042 0.02074 Eigenvalues --- 0.02121 0.02145 0.02154 0.02183 0.02198 Eigenvalues --- 0.02210 0.02262 0.02270 0.02339 0.02471 Eigenvalues --- 0.02500 0.02549 0.02597 0.02641 0.03001 Eigenvalues --- 0.03466 0.03582 0.04472 0.05274 0.05683 Eigenvalues --- 0.05940 0.06405 0.06540 0.07376 0.08088 Eigenvalues --- 0.08415 0.09142 0.10298 0.10621 0.12682 Eigenvalues --- 0.13761 0.15419 0.15709 0.15887 0.15983 Eigenvalues --- 0.15986 0.16004 0.16011 0.16025 0.16180 Eigenvalues --- 0.16750 0.17098 0.18275 0.20894 0.20971 Eigenvalues --- 0.22000 0.22512 0.22903 0.23159 0.23733 Eigenvalues --- 0.23940 0.24247 0.24602 0.24869 0.24995 Eigenvalues --- 0.25229 0.25799 0.26378 0.27616 0.28671 Eigenvalues --- 0.29859 0.30742 0.30948 0.31571 0.33187 Eigenvalues --- 0.33338 0.33932 0.34380 0.34872 0.35029 Eigenvalues --- 0.35145 0.35220 0.35332 0.35404 0.35447 Eigenvalues --- 0.35466 0.35519 0.35730 0.35795 0.36087 Eigenvalues --- 0.36186 0.36595 0.37875 0.40487 0.42409 Eigenvalues --- 0.42529 0.44143 0.44985 0.45829 0.46393 Eigenvalues --- 0.46536 0.47850 0.48807 0.49326 0.50043 Eigenvalues --- 0.51299 0.51663 0.52014 0.52537 0.53754 Eigenvalues --- 0.55244 0.56268 0.57069 0.58839 0.62853 Eigenvalues --- 0.65209 0.67482 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.22571371D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75752778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 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R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64356 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.731279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606863 5.318254 7.278290 2 9 0 -1.117580 7.949396 3.830062 3 9 0 3.886716 9.618544 3.858111 4 8 0 3.104090 5.630758 4.900752 5 1 0 3.259452 5.388356 3.966166 6 7 0 5.281264 7.428710 0.957482 7 7 0 4.376749 6.028924 2.470949 8 7 0 4.959874 7.077841 3.090256 9 7 0 2.045539 7.545515 8.477221 10 7 0 -0.362138 9.394145 15.463678 11 6 0 4.592397 6.286049 1.193304 12 6 0 5.490456 7.901335 2.173728 13 6 0 4.932940 7.176692 4.541264 14 6 0 3.528695 6.933756 5.059553 15 6 0 2.414519 8.012830 4.918601 16 6 0 1.056044 7.523336 4.579256 17 6 0 0.112358 8.380452 4.146452 18 6 0 0.347037 9.811581 4.260725 19 6 0 1.636178 10.187598 4.203237 20 6 0 2.660924 9.352319 4.356333 21 6 0 3.059371 7.586252 6.291731 22 6 0 2.276091 6.926745 7.357089 23 6 0 0.975952 5.536099 8.857429 24 6 0 1.308897 6.770017 9.345536 25 6 0 0.949586 7.317668 10.667245 26 6 0 0.334677 6.521053 11.642192 27 6 0 -0.006363 7.050526 12.876488 28 6 0 0.270932 8.394696 13.152885 29 6 0 0.889983 9.199521 12.190608 30 6 0 1.225377 8.659680 10.957944 31 6 0 -0.079745 8.948494 14.432987 32 1 0 4.240043 5.626720 0.413459 33 1 0 6.002728 8.815399 2.436798 34 1 0 0.824407 6.471852 4.695415 35 1 0 -0.476978 10.448612 4.576601 36 1 0 3.686085 8.378467 6.689143 37 1 0 0.399334 4.753519 9.328263 38 1 0 0.126026 5.475418 11.443515 39 1 0 -0.481384 6.430870 13.628567 40 1 0 1.102998 10.239311 12.412046 41 1 0 1.704593 9.273161 10.204384 42 1 0 5.314135 8.155672 4.821084 43 1 0 5.575877 6.399857 4.964172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122088 0.000000 3 F 5.948769 5.275398 0.000000 4 O 2.827018 4.934061 4.195479 0.000000 5 H 3.702179 5.073052 4.277807 0.977931 0.000000 6 N 7.609722 7.033352 3.892786 4.849959 4.159682 7 N 5.593554 5.976876 3.879397 2.771667 1.973411 8 N 5.646102 6.184041 2.862942 2.969155 2.552061 9 N 2.567209 5.636003 5.387352 4.192606 5.145536 10 N 9.353632 11.747299 12.360919 11.736832 12.702561 11 C 6.846685 6.505617 4.324893 4.048411 3.204896 12 C 6.914561 6.812627 2.891009 4.276322 3.808580 13 C 4.691257 6.140983 2.742978 2.421536 2.515840 14 C 3.350534 4.912336 2.963061 1.379605 1.912132 15 C 3.671673 3.696575 2.422875 2.479938 2.917004 16 C 3.528538 2.338260 3.594809 2.807080 3.128742 17 C 4.628069 1.341141 3.982687 4.132826 4.346188 18 C 5.557234 2.407968 3.567729 5.048788 5.304135 19 C 5.759108 3.568191 2.346882 4.837983 5.071878 20 C 5.091420 4.064757 1.349691 3.787189 4.027837 21 C 2.868256 4.861956 3.276770 2.400162 3.206094 22 C 1.743938 5.000274 4.699228 2.898060 3.851234 23 C 1.714405 5.956618 7.080402 4.493687 5.400061 24 C 2.543601 6.139966 6.698589 4.927142 5.886533 25 C 3.989321 7.170727 7.764346 6.382788 7.345896 26 C 4.702002 8.073326 9.099635 7.342294 8.292086 27 C 6.078083 9.158636 10.152927 8.677731 9.634428 28 C 6.764619 9.436170 10.048111 9.152258 10.117566 29 C 6.301509 8.688605 8.864902 8.413105 9.369142 30 C 4.985029 7.536621 7.642629 7.028051 7.982730 31 C 8.198352 10.700342 11.314141 10.583367 11.548989 32 H 7.358988 6.765510 5.284423 4.628845 3.693251 33 H 7.415774 7.306842 2.672579 4.961362 4.648565 34 H 2.935008 2.589070 4.469954 2.438556 2.763189 35 H 6.161339 2.685847 4.499675 6.011725 6.319789 36 H 3.746354 5.606572 3.097222 3.329709 4.066618 37 H 2.445290 6.537957 8.108815 5.261949 6.110269 38 H 4.423423 8.101345 9.425850 7.190322 8.107816 39 H 6.776777 9.935863 11.167067 9.469454 10.413582 40 H 7.129245 9.155607 9.016886 9.036739 9.975718 41 H 4.920658 7.095703 6.719831 6.584391 7.511636 42 H 5.275668 6.510886 2.259389 3.356462 3.551147 43 H 4.719966 6.963451 3.799551 2.589453 2.717532 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350482 0.000000 9 N 8.187187 6.618903 6.142594 0.000000 10 N 15.688871 14.233509 13.667138 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818451 15.422427 12 C 1.321511 2.198775 1.341523 7.192224 14.598086 13 C 3.609479 2.431650 1.454621 4.895393 12.339128 14 C 4.488148 2.870329 2.438681 3.775507 11.377079 15 C 4.924418 3.711769 3.270456 3.608089 10.991657 16 C 5.565850 4.207767 4.201841 4.021657 11.134713 17 C 6.147596 5.149954 5.129401 4.815586 11.372438 18 C 6.398132 5.809507 5.488315 5.079252 11.233136 19 C 5.606518 5.273151 4.685751 5.041340 11.463873 20 C 4.703046 4.188518 3.472948 4.541470 11.511463 21 C 5.780644 4.331181 3.757637 2.409539 9.954889 22 C 7.087878 5.393812 5.042955 1.300279 8.874971 23 C 9.193849 7.252270 7.176969 2.307884 7.766436 24 C 9.304463 7.564448 7.249339 1.377683 6.863678 25 C 10.632745 8.976946 8.576170 2.459519 5.388706 26 C 11.809132 10.034552 9.738484 3.740804 4.831560 27 C 13.044721 11.337133 10.974270 4.879434 3.508943 28 C 13.219850 11.685819 11.179302 5.072690 2.596043 29 C 12.190252 10.801944 10.192249 4.226144 3.509797 30 C 10.861618 9.427677 8.851508 2.840425 4.833352 31 C 14.582160 13.094830 12.552077 6.477371 1.157876 32 H 2.151109 2.100886 3.128762 8.574490 16.182789 33 H 2.152160 3.226363 2.129239 7.332030 14.510206 34 H 5.895023 4.214685 4.477259 4.116548 11.220659 35 H 7.441451 6.893916 6.567395 5.477764 10.938626 36 H 6.024829 4.877553 4.033132 2.565623 9.716594 37 H 10.052854 8.029274 8.069309 3.351046 7.730367 38 H 11.846887 9.943940 9.783189 4.094964 5.635286 39 H 13.955652 12.176020 11.877789 5.845011 3.487528 40 H 12.512570 11.281410 10.571951 4.860840 3.489039 41 H 10.084631 8.801790 8.125706 2.466597 5.652096 42 H 3.931536 3.305281 2.069537 4.941998 12.125127 43 H 4.147157 2.791355 2.085830 5.110511 12.428411 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481099 2.537944 0.000000 14 C 4.061880 3.621147 1.516426 0.000000 15 C 4.647877 4.124093 2.680290 1.557452 0.000000 16 C 5.049885 5.058997 3.892548 2.586946 1.483312 17 C 5.760066 5.748490 4.984269 3.820739 2.455872 18 C 6.313599 5.870210 5.296400 4.363823 2.818295 19 C 5.746391 4.919488 4.477550 3.860361 2.418093 20 C 4.810130 3.856860 3.151128 2.664018 1.473462 21 C 5.480388 4.792432 2.596562 1.471149 1.575846 22 C 6.615740 6.176504 3.879458 2.616818 2.673008 23 C 8.507638 8.405174 6.081001 4.784747 4.870117 24 C 8.801959 8.378553 6.031592 4.829489 4.729137 25 C 10.202444 9.648834 7.308531 6.184286 5.972955 26 C 11.285507 10.869179 8.485108 7.328247 7.194291 27 C 12.578943 12.061840 9.689613 8.579904 8.373451 28 C 12.890036 12.166706 9.868023 8.845869 8.517290 29 C 11.963982 11.098987 8.885370 7.934005 7.524263 30 C 10.598072 9.794306 7.557715 6.563162 6.189195 31 C 14.290091 13.506040 11.229981 10.244084 9.880302 32 H 1.080290 3.136233 4.463328 4.878581 5.415013 33 H 3.151654 1.080343 2.873776 4.066973 4.436069 34 H 5.147529 5.493118 4.171404 2.767513 2.225507 35 H 7.380528 6.919009 6.322494 5.350970 3.796150 36 H 5.950113 4.885937 2.759038 2.183466 2.210292 37 H 9.279439 9.328218 7.024295 5.724353 5.842021 38 H 11.210370 10.981399 8.581481 7.379693 7.365471 39 H 13.431307 13.001480 10.604256 9.474262 9.314095 40 H 12.396142 11.381523 9.273473 8.418423 7.926476 41 H 9.922792 8.983657 6.847506 5.938809 5.480140 42 H 4.144536 2.665383 1.087203 2.176636 2.904770 43 H 3.898670 3.169908 1.093477 2.117806 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636257 3.730666 4.053866 3.626884 2.650192 22 C 3.092053 4.135601 4.650914 4.581423 3.877634 23 C 4.717869 5.570408 6.309117 6.613156 6.136980 24 C 4.832065 5.572763 6.002632 6.183059 5.778270 25 C 6.092392 6.659670 6.901171 7.105723 6.848072 26 C 7.170078 7.726119 8.081694 8.394969 8.155442 27 C 8.378325 8.831554 9.054264 9.368268 9.219855 28 C 8.653485 9.007841 9.004658 9.229009 9.165612 29 C 7.795502 8.123055 7.971979 8.082772 8.033395 30 C 6.481328 6.907474 6.852086 6.937532 6.791304 31 C 10.020834 10.303998 10.217728 10.446413 10.450516 32 H 5.575739 6.209353 6.889849 6.476429 5.649775 33 H 5.543396 6.148866 6.025440 4.906118 3.891086 34 H 1.082944 2.109770 3.401563 3.835098 3.432909 35 H 3.302636 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385979 4.370386 3.695240 2.727882 37 H 5.536807 6.331522 7.160075 7.571320 7.140297 38 H 7.223362 7.854078 8.393070 8.769653 8.466653 39 H 9.243766 9.698656 9.993596 10.365034 10.216815 40 H 8.290436 8.529758 8.197466 8.226269 8.252781 41 H 5.926599 6.326981 6.120452 6.070802 5.926258 42 H 4.311574 5.250156 5.265748 4.247096 2.947454 43 H 4.673249 5.868685 6.282951 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613326 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098036 4.721841 3.022627 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778388 2.421974 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953598 3.764627 2.421892 30 C 5.127311 4.131975 3.772417 2.485490 1.400559 31 C 8.831183 7.726950 6.621614 5.705808 4.230831 32 H 6.307760 7.332201 9.053349 9.469992 10.900759 33 H 5.003465 6.454774 8.789015 8.599204 9.773316 34 H 2.963980 3.065750 4.268602 4.684790 6.032729 35 H 4.862155 5.264414 6.676023 6.282051 6.995273 36 H 1.085500 2.131135 4.486128 3.910826 4.943584 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292933 4.840248 2.722847 2.734353 2.162112 39 H 8.228063 6.868843 5.068353 4.654512 3.406394 40 H 6.951573 6.156446 5.896748 4.634855 3.406445 41 H 4.471011 3.733546 4.038668 2.675804 2.146679 42 H 2.751546 4.143827 6.478740 6.199406 7.343646 43 H 3.082653 4.110018 6.087925 6.127029 7.400674 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438168 2.455942 3.723262 32 H 11.922087 13.243349 13.627491 12.754962 11.378630 33 H 11.051250 12.174198 12.159976 11.019280 9.770223 34 H 6.964192 8.243482 8.690942 7.976365 6.645798 35 H 8.124475 8.980902 8.850458 7.835937 6.842501 36 H 6.262158 7.326722 7.310507 6.225628 4.935264 37 H 2.912494 4.246261 5.282271 5.310432 4.312343 38 H 1.084601 2.133519 3.386020 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394223 2.148045 1.083448 42 H 8.602006 9.716923 9.742174 8.658674 7.391415 43 H 8.490042 9.705128 9.958757 9.056329 7.743316 31 32 33 34 35 31 C 0.000000 32 H 15.041340 0.000000 33 H 13.450753 4.167569 0.000000 34 H 10.088188 5.542199 6.116255 0.000000 35 H 9.977800 7.926707 7.016604 4.185970 0.000000 36 H 8.629805 6.874823 4.862117 3.974838 5.106803 37 H 6.624616 9.746141 9.766739 4.959500 7.468622 38 H 4.587106 11.773282 11.261086 6.856928 8.500046 39 H 2.673357 14.056231 13.152392 9.028177 9.903554 40 H 2.673816 13.231898 11.204483 8.591726 7.995895 41 H 4.601125 10.751151 8.889258 6.242660 6.149218 42 H 11.050393 5.193884 2.567922 4.796739 6.233325 43 H 11.319896 4.805329 3.522027 4.759610 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611034 2.251694 0.000000 39 H 8.325657 4.699126 2.460953 0.000000 40 H 6.548794 6.332359 4.958549 4.300514 0.000000 41 H 4.133245 4.785234 4.295367 4.958039 2.483774 42 H 2.487936 7.486293 8.829316 10.683387 8.927370 43 H 3.234460 6.967949 8.516886 10.571808 9.498361 41 42 43 41 H 0.000000 42 H 6.577043 0.000000 43 H 7.120571 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267979 0.0637221 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5503419361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2862 575. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2348 1830. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000000303 -0.000000893 2 9 -0.000000511 0.000000533 0.000000369 3 9 -0.000000622 0.000001284 0.000000703 4 8 -0.000000127 0.000000978 -0.000000895 5 1 0.000000295 0.000001274 -0.000000663 6 7 -0.000000747 0.000003088 -0.000000633 7 7 -0.000000221 0.000001841 -0.000000527 8 7 0.000000021 0.000001730 -0.000000727 9 7 0.000000130 -0.000000477 0.000000284 10 7 0.000000405 -0.000003539 0.000001001 11 6 0.000000175 0.000002619 -0.000000446 12 6 -0.000000573 0.000002267 -0.000000161 13 6 -0.000000439 0.000001418 -0.000000425 14 6 0.000000329 0.000000884 -0.000000516 15 6 -0.000000433 0.000000880 0.000000160 16 6 -0.000000231 0.000000593 0.000000074 17 6 -0.000000108 0.000000911 0.000000570 18 6 -0.000000755 0.000000703 0.000000937 19 6 -0.000000526 0.000000928 0.000001050 20 6 -0.000000424 0.000001076 0.000000634 21 6 -0.000000279 0.000000289 0.000000036 22 6 0.000000182 -0.000000371 -0.000000308 23 6 0.000000448 -0.000000896 -0.000000691 24 6 0.000000496 -0.000000997 -0.000000330 25 6 0.000000372 -0.000001508 -0.000000030 26 6 0.000000549 -0.000002162 -0.000000239 27 6 0.000000527 -0.000002481 0.000000121 28 6 0.000000382 -0.000002617 0.000000456 29 6 0.000000136 -0.000002143 0.000000907 30 6 0.000000187 -0.000001716 0.000000434 31 6 0.000000524 -0.000003394 0.000000420 32 1 -0.000000220 0.000002801 -0.000000867 33 1 -0.000000544 0.000002191 0.000000091 34 1 0.000000016 0.000000650 -0.000000344 35 1 -0.000000630 0.000000480 0.000001294 36 1 -0.000000172 0.000000362 0.000000082 37 1 0.000000693 -0.000001178 -0.000001008 38 1 0.000000713 -0.000001986 -0.000000611 39 1 0.000000763 -0.000002940 -0.000000264 40 1 0.000000061 -0.000002288 0.000001055 41 1 0.000000022 -0.000001310 0.000000702 42 1 -0.000000171 0.000001270 -0.000000054 43 1 -0.000000059 0.000001254 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000088 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 104 DE= 4.18D-11 DEPred=-5.73D-11 R=-7.30D-01 Trust test=-7.30D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00186 0.00261 0.00310 0.00927 0.01051 Eigenvalues --- 0.01269 0.01552 0.01636 0.01703 0.01817 Eigenvalues --- 0.01864 0.01902 0.01964 0.02039 0.02077 Eigenvalues --- 0.02119 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02264 0.02270 0.02353 0.02476 Eigenvalues --- 0.02499 0.02548 0.02595 0.02634 0.03015 Eigenvalues --- 0.03344 0.03585 0.04455 0.05260 0.05687 Eigenvalues --- 0.05949 0.06436 0.06639 0.07407 0.08075 Eigenvalues --- 0.08356 0.09162 0.10334 0.10965 0.12758 Eigenvalues --- 0.13837 0.15385 0.15754 0.15888 0.15984 Eigenvalues --- 0.15991 0.16004 0.16012 0.16029 0.16191 Eigenvalues --- 0.16717 0.17197 0.18284 0.20919 0.21010 Eigenvalues --- 0.22004 0.22586 0.22894 0.23185 0.23784 Eigenvalues --- 0.23934 0.24296 0.24614 0.24918 0.24990 Eigenvalues --- 0.25261 0.25851 0.26382 0.27574 0.28664 Eigenvalues --- 0.29962 0.30593 0.30998 0.31637 0.33187 Eigenvalues --- 0.33276 0.33726 0.34407 0.34877 0.35027 Eigenvalues --- 0.35131 0.35218 0.35323 0.35404 0.35446 Eigenvalues --- 0.35466 0.35514 0.35696 0.35756 0.36033 Eigenvalues --- 0.36118 0.36546 0.37836 0.40705 0.42508 Eigenvalues --- 0.42543 0.44150 0.44692 0.45815 0.46452 Eigenvalues --- 0.46603 0.47826 0.49030 0.49542 0.49998 Eigenvalues --- 0.51121 0.51880 0.52094 0.52538 0.53681 Eigenvalues --- 0.55161 0.56286 0.57043 0.58808 0.62899 Eigenvalues --- 0.65270 0.67239 1.29907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.08663238D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52476 0.47524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 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-0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.284023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606814 5.318279 7.278273 2 9 0 -1.117580 7.949386 3.830000 3 9 0 3.886710 9.618552 3.858114 4 8 0 3.104082 5.630769 4.900757 5 1 0 3.259475 5.388352 3.966180 6 7 0 5.281270 7.428699 0.957496 7 7 0 4.376806 6.028891 2.470976 8 7 0 4.959885 7.077839 3.090273 9 7 0 2.045525 7.545524 8.477221 10 7 0 -0.362071 9.394113 15.463717 11 6 0 4.592450 6.286011 1.193329 12 6 0 5.490438 7.901345 2.173739 13 6 0 4.932932 7.176706 4.541280 14 6 0 3.528682 6.933768 5.059555 15 6 0 2.414503 8.012839 4.918589 16 6 0 1.056034 7.523339 4.579229 17 6 0 0.112351 8.380449 4.146406 18 6 0 0.347023 9.811580 4.260672 19 6 0 1.636164 10.187600 4.203200 20 6 0 2.660911 9.352326 4.356318 21 6 0 3.059344 7.586268 6.291726 22 6 0 2.276063 6.926761 7.357083 23 6 0 0.975913 5.536119 8.857416 24 6 0 1.308878 6.770027 9.345533 25 6 0 0.949582 7.317670 10.667250 26 6 0 0.334669 6.521053 11.642193 27 6 0 -0.006354 7.050518 12.876497 28 6 0 0.270963 8.394681 13.152907 29 6 0 0.890019 9.199508 12.190634 30 6 0 1.225395 8.659675 10.957961 31 6 0 -0.079695 8.948469 14.433018 32 1 0 4.240127 5.626659 0.413489 33 1 0 6.002672 8.815432 2.436801 34 1 0 0.824399 6.471855 4.695390 35 1 0 -0.476999 10.448611 4.576530 36 1 0 3.686053 8.378486 6.689139 37 1 0 0.399288 4.753541 9.328246 38 1 0 0.126001 5.475424 11.443506 39 1 0 -0.481379 6.430860 13.628573 40 1 0 1.103051 10.239292 12.412082 41 1 0 1.704616 9.273157 10.204405 42 1 0 5.314120 8.155689 4.821095 43 1 0 5.575867 6.399877 4.964203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948762 5.275399 0.000000 4 O 2.827020 4.934058 4.195477 0.000000 5 H 3.702183 5.073071 4.277815 0.977930 0.000000 6 N 7.609712 7.033327 3.892793 4.849949 4.159669 7 N 5.593561 5.976917 3.879435 2.771672 1.973412 8 N 5.646103 6.184042 2.862954 2.969153 2.552053 9 N 2.567210 5.636044 5.387352 4.192603 5.145538 10 N 9.353632 11.747400 12.360928 11.736827 12.702562 11 C 6.846683 6.505636 4.324925 4.048408 3.204890 12 C 6.914552 6.812592 2.890997 4.276312 3.808566 13 C 4.691262 6.140982 2.742975 2.421536 2.515832 14 C 3.350536 4.912336 2.963058 1.379604 1.912133 15 C 3.671665 3.696575 2.422874 2.479939 2.917019 16 C 3.528524 2.338260 3.594809 2.807080 3.128762 17 C 4.628056 1.341141 3.982687 4.132824 4.346207 18 C 5.557224 2.407968 3.567730 5.048788 5.304154 19 C 5.759099 3.568192 2.346882 4.837982 5.071893 20 C 5.091412 4.064757 1.349692 3.787188 4.027850 21 C 2.868256 4.861959 3.276764 2.400161 3.206096 22 C 1.743937 5.000288 4.699225 2.898059 3.851237 23 C 1.714405 5.956633 7.080397 4.493686 5.400063 24 C 2.543601 6.140007 6.698589 4.927139 5.886535 25 C 3.989321 7.170788 7.764349 6.382785 7.345897 26 C 4.702002 8.073383 9.099637 7.342289 8.292085 27 C 6.078082 9.158706 10.152931 8.677726 9.634428 28 C 6.764620 9.436256 10.048118 9.152254 10.117568 29 C 6.301510 8.688697 8.864911 8.413101 9.369145 30 C 4.985029 7.536701 7.642635 7.028048 7.982734 31 C 8.198352 10.700437 11.314149 10.583362 11.548991 32 H 7.358987 6.765548 5.284463 4.628843 3.693248 33 H 7.415760 7.306780 2.672532 4.961349 4.648550 34 H 2.934994 2.589069 4.469954 2.438556 2.763209 35 H 6.161331 2.685848 4.499675 6.011727 6.319809 36 H 3.746356 5.606576 3.097214 3.329707 4.066618 37 H 2.445289 6.537967 8.108810 5.261948 6.110271 38 H 4.423423 8.101385 9.425849 7.190317 8.107814 39 H 6.776777 9.935930 11.167071 9.469448 10.413581 40 H 7.129245 9.155708 9.016898 9.036736 9.975723 41 H 4.920659 7.095787 6.719840 6.584389 7.511642 42 H 5.275674 6.510883 2.259381 3.356462 3.551141 43 H 4.719974 6.963450 3.799547 2.589455 2.717519 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187182 6.618915 6.142592 0.000000 10 N 15.688868 14.233517 13.667131 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422437 12 C 1.321511 2.198775 1.341523 7.192213 14.598073 13 C 3.609480 2.431649 1.454621 4.895384 12.339108 14 C 4.488141 2.870342 2.438682 3.775505 11.377075 15 C 4.924412 3.711805 3.270464 3.608100 10.991679 16 C 5.565835 4.207806 4.201846 4.021682 11.134761 17 C 6.147576 5.149997 5.129405 4.815623 11.372516 18 C 6.398116 5.809552 5.488321 5.079291 11.233224 19 C 5.606507 5.273195 4.685759 5.041368 11.463935 20 C 4.703043 4.188559 3.472958 4.541483 11.511493 21 C 5.780639 4.331196 3.757640 2.409539 9.954889 22 C 7.087871 5.393824 5.042955 1.300279 8.874971 23 C 9.193840 7.252277 7.176968 2.307884 7.766437 24 C 9.304456 7.564457 7.249337 1.377683 6.863678 25 C 10.632740 8.976955 8.576166 2.459519 5.388706 26 C 11.809125 10.034556 9.738479 3.740804 4.831560 27 C 13.044715 11.337138 10.974264 4.879434 3.508943 28 C 13.219847 11.685828 11.179297 5.072690 2.596043 29 C 12.190252 10.801956 10.192245 4.226144 3.509797 30 C 10.861617 9.427690 8.851505 2.840426 4.833351 31 C 14.582158 13.094838 12.552071 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574502 16.182809 33 H 2.152160 3.226364 2.129239 7.332009 14.510181 34 H 5.895007 4.214717 4.477261 4.116571 11.220702 35 H 7.441433 6.893961 6.567402 5.477813 10.938740 36 H 6.024827 4.877565 4.033134 2.565618 9.716585 37 H 10.052844 8.029279 8.069307 3.351046 7.730368 38 H 11.846876 9.943941 9.783183 4.094964 5.635286 39 H 13.955644 12.176023 11.877782 5.845011 3.487529 40 H 12.512572 11.281424 10.571947 4.860841 3.489038 41 H 10.084632 8.801807 8.125705 2.466597 5.652096 42 H 3.931537 3.305282 2.069538 4.941991 12.125108 43 H 4.147163 2.791337 2.085829 5.110491 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061883 3.621136 1.516426 0.000000 15 C 4.647898 4.124077 2.680293 1.557454 0.000000 16 C 5.049905 5.058973 3.892549 2.586947 1.483312 17 C 5.760088 5.748458 4.984268 3.820739 2.455872 18 C 6.313626 5.870179 5.296401 4.363825 2.818296 19 C 5.746420 4.919461 4.477551 3.860361 2.418093 20 C 4.810159 3.856840 3.151129 2.664018 1.473462 21 C 5.480395 4.792422 2.596562 1.471149 1.575845 22 C 6.615744 6.176494 3.879456 2.616818 2.673010 23 C 8.507638 8.405163 6.081000 4.784747 4.870117 24 C 8.801963 8.378542 6.031584 4.829487 4.729146 25 C 10.202450 9.648822 7.308519 6.184284 5.972968 26 C 11.285509 10.869167 8.485097 7.328245 7.194302 27 C 12.578947 12.061827 9.689599 8.579901 8.373465 28 C 12.890045 12.166694 9.868006 8.845866 8.517309 29 C 11.963995 11.098976 8.885353 7.934003 7.524285 30 C 10.598084 9.794295 7.557700 6.563161 6.189215 31 C 14.290101 13.506027 11.229962 10.244081 9.880322 32 H 1.080290 3.136232 4.463326 4.878588 5.415043 33 H 3.151653 1.080343 2.873778 4.066955 4.436033 34 H 5.147542 5.493095 4.171404 2.767513 2.225507 35 H 7.380555 6.918978 6.322496 5.350973 3.796152 36 H 5.950120 4.885930 2.759037 2.183465 2.210291 37 H 9.279437 9.328208 7.024294 5.724353 5.842019 38 H 11.210368 10.981387 8.581473 7.379690 7.365477 39 H 13.431308 13.001467 10.604242 9.474259 9.314108 40 H 12.396158 11.381512 9.273454 8.418421 7.926501 41 H 9.922808 8.983647 6.847491 5.938808 5.480163 42 H 4.144537 2.665384 1.087203 2.176636 2.904770 43 H 3.898662 3.169920 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730669 4.053872 3.626887 2.650191 22 C 3.092062 4.135614 4.650928 4.581432 3.877636 23 C 4.717875 5.570419 6.309130 6.613163 6.136981 24 C 4.832087 5.572797 6.002668 6.183082 5.778281 25 C 6.092424 6.659719 6.901225 7.105760 6.848089 26 C 7.170105 7.726164 8.081743 8.395002 8.155457 27 C 8.378359 8.831609 9.054324 9.368310 9.219874 28 C 8.653527 9.007909 9.004734 9.229062 9.165638 29 C 7.795549 8.123129 7.972062 8.082831 8.033425 30 C 6.481371 6.907541 6.852160 6.937584 6.791330 31 C 10.020879 10.304073 10.217811 10.446472 10.450545 32 H 5.575772 6.209393 6.889894 6.476474 5.649815 33 H 5.543350 6.148808 6.025378 4.906057 3.891037 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385983 4.370393 3.695244 2.727881 37 H 5.536809 6.331529 7.160084 7.571324 7.140296 38 H 7.223380 7.854109 8.393104 8.769676 8.466662 39 H 9.243797 9.698707 9.993652 10.365073 10.216832 40 H 8.290488 8.529841 8.197560 8.226337 8.252816 41 H 5.926646 6.327052 6.120533 6.070861 5.926288 42 H 4.311573 5.250154 5.265748 4.247095 2.947452 43 H 4.673250 5.868685 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098035 4.721841 3.022627 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953598 3.764627 2.421892 30 C 5.127311 4.131976 3.772418 2.485491 1.400559 31 C 8.831183 7.726950 6.621614 5.705808 4.230831 32 H 6.307772 7.332210 9.053353 9.470001 10.900771 33 H 5.003446 6.454756 8.788999 8.599184 9.773295 34 H 2.963981 3.065758 4.268608 4.684811 6.032758 35 H 4.862163 5.264433 6.676041 6.282096 6.995341 36 H 1.085500 2.131134 4.486127 3.910823 4.943579 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292933 4.840248 2.722847 2.734353 2.162112 39 H 8.228063 6.868842 5.068353 4.654513 3.406394 40 H 6.951573 6.156447 5.896749 4.634855 3.406445 41 H 4.471012 3.733547 4.038669 2.675805 2.146679 42 H 2.751547 4.143826 6.478740 6.199400 7.343636 43 H 3.082650 4.110011 6.087920 6.127011 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922094 13.243359 13.627508 12.754984 11.378650 33 H 11.051230 12.174177 12.159953 11.019256 9.770200 34 H 6.964217 8.243513 8.690980 7.976407 6.645837 35 H 8.124538 8.980980 8.850555 7.836044 6.842595 36 H 6.262154 7.326717 7.310500 6.225619 4.935256 37 H 2.912495 4.246261 5.282272 5.310433 4.312344 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601997 9.716911 9.742158 8.658657 7.391401 43 H 8.490018 9.705099 9.958721 9.056292 7.743283 31 32 33 34 35 31 C 0.000000 32 H 15.041358 0.000000 33 H 13.450729 4.167569 0.000000 34 H 10.088230 5.542223 6.116216 0.000000 35 H 9.977907 7.926752 7.016541 4.185971 0.000000 36 H 8.629797 6.874833 4.862101 3.974839 5.106813 37 H 6.624616 9.746142 9.766724 4.959503 7.468635 38 H 4.587105 11.773282 11.261068 6.856945 8.500092 39 H 2.673356 14.056237 13.152371 9.028205 9.903627 40 H 2.673816 13.231925 11.204458 8.591772 7.996015 41 H 4.601125 10.751177 8.889234 6.242701 6.149318 42 H 11.050376 5.193885 2.567922 4.796738 6.233327 43 H 11.319857 4.805316 3.522049 4.759611 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611032 2.251693 0.000000 39 H 8.325652 4.699126 2.460953 0.000000 40 H 6.548784 6.332360 4.958549 4.300514 0.000000 41 H 4.133235 4.785234 4.295367 4.958039 2.483774 42 H 2.487937 7.486294 8.829311 10.683376 8.927350 43 H 3.234455 6.967946 8.516867 10.571779 9.498320 41 42 43 41 H 0.000000 42 H 6.577027 0.000000 43 H 7.120537 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488711229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000041 0.000023 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2778 1327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000000231 -0.000000780 2 9 -0.000000365 0.000000604 0.000000410 3 9 -0.000000606 0.000001409 0.000000642 4 8 0.000000011 0.000000900 -0.000000792 5 1 0.000000169 0.000001235 -0.000000933 6 7 -0.000000512 0.000002748 -0.000000360 7 7 -0.000000224 0.000002115 -0.000000693 8 7 -0.000000093 0.000001798 -0.000000519 9 7 0.000000150 -0.000000608 0.000000049 10 7 0.000000385 -0.000003606 0.000000864 11 6 -0.000000147 0.000002471 -0.000000695 12 6 -0.000000562 0.000002366 -0.000000059 13 6 -0.000000186 0.000001312 -0.000000383 14 6 0.000000037 0.000001180 -0.000000396 15 6 -0.000000316 0.000000623 -0.000000106 16 6 -0.000000207 0.000000669 0.000000066 17 6 -0.000000286 0.000000901 0.000000488 18 6 -0.000000630 0.000000494 0.000000995 19 6 -0.000000621 0.000001054 0.000001039 20 6 -0.000000466 0.000001041 0.000000644 21 6 -0.000000071 0.000000310 0.000000195 22 6 0.000000160 -0.000000186 -0.000000336 23 6 0.000000455 -0.000000899 -0.000000647 24 6 0.000000370 -0.000001062 -0.000000274 25 6 0.000000385 -0.000001587 -0.000000001 26 6 0.000000548 -0.000002069 -0.000000210 27 6 0.000000607 -0.000002517 -0.000000008 28 6 0.000000367 -0.000002656 0.000000479 29 6 0.000000150 -0.000002236 0.000000797 30 6 0.000000193 -0.000001673 0.000000476 31 6 0.000000515 -0.000003236 0.000000644 32 1 -0.000000243 0.000002792 -0.000000937 33 1 -0.000000571 0.000002273 0.000000097 34 1 0.000000008 0.000000611 -0.000000324 35 1 -0.000000634 0.000000489 0.000001308 36 1 -0.000000171 0.000000367 0.000000116 37 1 0.000000650 -0.000001202 -0.000000946 38 1 0.000000704 -0.000002040 -0.000000632 39 1 0.000000747 -0.000002953 -0.000000235 40 1 0.000000042 -0.000002237 0.000001069 41 1 0.000000010 -0.000001305 0.000000675 42 1 -0.000000210 0.000001271 -0.000000056 43 1 -0.000000011 0.000001269 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003606 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000030 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 105 DE= -6.41D-11 DEPred=-4.28D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00204 0.00259 0.00272 0.00920 0.01058 Eigenvalues --- 0.01293 0.01559 0.01634 0.01700 0.01817 Eigenvalues --- 0.01867 0.01909 0.01965 0.02039 0.02077 Eigenvalues --- 0.02121 0.02145 0.02154 0.02184 0.02198 Eigenvalues --- 0.02210 0.02262 0.02270 0.02355 0.02478 Eigenvalues --- 0.02502 0.02550 0.02599 0.02632 0.03019 Eigenvalues --- 0.03356 0.03570 0.04440 0.05245 0.05690 Eigenvalues --- 0.05947 0.06442 0.06622 0.07398 0.08095 Eigenvalues --- 0.08381 0.09157 0.10343 0.10943 0.12794 Eigenvalues --- 0.13821 0.15359 0.15736 0.15886 0.15986 Eigenvalues --- 0.15992 0.16004 0.16012 0.16028 0.16186 Eigenvalues --- 0.16706 0.17162 0.18231 0.20923 0.21014 Eigenvalues --- 0.21997 0.22571 0.22907 0.23152 0.23775 Eigenvalues --- 0.23945 0.24289 0.24600 0.24898 0.24990 Eigenvalues --- 0.25261 0.25865 0.26386 0.27575 0.28647 Eigenvalues --- 0.29866 0.30549 0.31025 0.31591 0.33222 Eigenvalues --- 0.33302 0.33852 0.34383 0.34872 0.35028 Eigenvalues --- 0.35127 0.35220 0.35320 0.35405 0.35446 Eigenvalues --- 0.35466 0.35521 0.35705 0.35764 0.36035 Eigenvalues --- 0.36120 0.36535 0.37914 0.40609 0.42522 Eigenvalues --- 0.42600 0.43850 0.44993 0.45820 0.46438 Eigenvalues --- 0.46589 0.47821 0.49025 0.49436 0.49805 Eigenvalues --- 0.51056 0.51777 0.52047 0.52507 0.53624 Eigenvalues --- 0.55097 0.56104 0.57027 0.58800 0.62726 Eigenvalues --- 0.65175 0.67296 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.48346942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03954439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 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2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 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0.00000 0.00000 -0.19979 D60 -2.55438 0.00000 0.00000 0.00000 0.00000 -2.55438 D61 2.32393 -0.00000 0.00000 -0.00000 -0.00000 2.32393 D62 -0.03066 -0.00000 0.00000 -0.00000 -0.00000 -0.03066 D63 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D64 -0.20762 -0.00000 0.00000 0.00000 0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 -0.00000 -0.00000 -0.02066 D66 2.91919 -0.00000 0.00000 0.00000 0.00000 2.91919 D67 -2.82813 -0.00000 0.00000 -0.00000 -0.00000 -2.82813 D68 0.52134 -0.00000 0.00000 -0.00000 -0.00000 0.52134 D69 0.51100 0.00000 0.00000 -0.00000 -0.00000 0.51100 D70 -2.42272 0.00000 0.00000 -0.00000 -0.00000 -2.42272 D71 -0.27566 -0.00000 0.00000 0.00000 0.00000 -0.27566 D72 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 D73 2.73402 0.00000 0.00000 0.00000 0.00000 2.73402 D74 -0.25440 -0.00000 0.00000 -0.00000 -0.00000 -0.25440 D75 -0.12951 0.00000 0.00000 0.00000 0.00000 -0.12951 D76 2.99915 0.00000 0.00000 0.00001 0.00001 2.99915 D77 1.18853 -0.00000 0.00000 0.00000 0.00000 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D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.729548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606832 5.318273 7.278277 2 9 0 -1.117583 7.949384 3.830019 3 9 0 3.886706 9.618556 3.858114 4 8 0 3.104088 5.630769 4.900757 5 1 0 3.259486 5.388349 3.966181 6 7 0 5.281254 7.428702 0.957489 7 7 0 4.376813 6.028885 2.470975 8 7 0 4.959885 7.077840 3.090268 9 7 0 2.045531 7.545522 8.477221 10 7 0 -0.362090 9.394123 15.463705 11 6 0 4.592448 6.286007 1.193327 12 6 0 5.490423 7.901352 2.173730 13 6 0 4.932936 7.176708 4.541275 14 6 0 3.528687 6.933769 5.059554 15 6 0 2.414505 8.012837 4.918590 16 6 0 1.056036 7.523336 4.579234 17 6 0 0.112350 8.380448 4.146420 18 6 0 0.347021 9.811578 4.260691 19 6 0 1.636161 10.187601 4.203215 20 6 0 2.660909 9.352326 4.356323 21 6 0 3.059351 7.586267 6.291726 22 6 0 2.276073 6.926758 7.357084 23 6 0 0.975928 5.536113 8.857419 24 6 0 1.308887 6.770024 9.345534 25 6 0 0.949586 7.317669 10.667248 26 6 0 0.334649 6.521060 11.642183 27 6 0 -0.006379 7.050526 12.876485 28 6 0 0.270956 8.394684 13.152901 29 6 0 0.890034 9.199504 12.190636 30 6 0 1.225416 8.659669 10.957966 31 6 0 -0.079708 8.948475 14.433009 32 1 0 4.240127 5.626651 0.413489 33 1 0 6.002649 8.815445 2.436789 34 1 0 0.824403 6.471851 4.695392 35 1 0 -0.477000 10.448606 4.576555 36 1 0 3.686057 8.378488 6.689137 37 1 0 0.399307 4.753533 9.328250 38 1 0 0.125965 5.475434 11.443490 39 1 0 -0.481422 6.430874 13.628554 40 1 0 1.103080 10.239284 12.412089 41 1 0 1.704653 9.273146 10.204416 42 1 0 5.314123 8.155692 4.821088 43 1 0 5.575872 6.399881 4.964196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122076 0.000000 3 F 5.948762 5.275399 0.000000 4 O 2.827018 4.934061 4.195478 0.000000 5 H 3.702182 5.073083 4.277819 0.977930 0.000000 6 N 7.609707 7.033325 3.892794 4.849946 4.159665 7 N 5.593560 5.976931 3.879445 2.771672 1.973411 8 N 5.646101 6.184047 2.862959 2.969153 2.552051 9 N 2.567210 5.636034 5.387350 4.192602 5.145538 10 N 9.353633 11.747369 12.360922 11.736826 12.702563 11 C 6.846680 6.505646 4.324933 4.048406 3.204887 12 C 6.914548 6.812587 2.890994 4.276308 3.808562 13 C 4.691261 6.140985 2.742977 2.421536 2.515829 14 C 3.350535 4.912337 2.963058 1.379605 1.912134 15 C 3.671667 3.696574 2.422873 2.479937 2.917021 16 C 3.528528 2.338260 3.594809 2.807080 3.128769 17 C 4.628058 1.341141 3.982687 4.132826 4.346217 18 C 5.557224 2.407968 3.567729 5.048788 5.304162 19 C 5.759099 3.568192 2.346883 4.837984 5.071902 20 C 5.091412 4.064757 1.349692 3.787188 4.027855 21 C 2.868256 4.861958 3.276764 2.400160 3.206097 22 C 1.743937 5.000285 4.699224 2.898057 3.851237 23 C 1.714405 5.956628 7.080396 4.493684 5.400063 24 C 2.543601 6.139995 6.698586 4.927138 5.886535 25 C 3.989321 7.170770 7.764346 6.382784 7.345898 26 C 4.702002 8.073350 9.099633 7.342291 8.292087 27 C 6.078083 9.158671 10.152926 8.677727 9.634429 28 C 6.764620 9.436231 10.048113 9.152254 10.117568 29 C 6.301510 8.688685 8.864907 8.413100 9.369145 30 C 4.985030 7.536695 7.642632 7.028046 7.982733 31 C 8.198352 10.700409 11.314143 10.583362 11.548991 32 H 7.358985 6.765563 5.284473 4.628842 3.693246 33 H 7.415755 7.306768 2.672521 4.961346 4.648545 34 H 2.935002 2.589070 4.469953 2.438556 2.763214 35 H 6.161330 2.685847 4.499675 6.011726 6.319817 36 H 3.746356 5.606572 3.097212 3.329707 4.066619 37 H 2.445289 6.537963 8.108809 5.261946 6.110270 38 H 4.423423 8.101344 9.425845 7.190320 8.107817 39 H 6.776777 9.935887 11.167065 9.469450 10.413582 40 H 7.129246 9.155703 9.016893 9.036733 9.975721 41 H 4.920659 7.095795 6.719838 6.584386 7.511640 42 H 5.275674 6.510886 2.259382 3.356462 3.551140 43 H 4.719971 6.963452 3.799549 2.589455 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618916 6.142593 0.000000 10 N 15.688866 14.233519 13.667133 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422436 12 C 1.321511 2.198775 1.341523 7.192210 14.598072 13 C 3.609480 2.431648 1.454621 4.895385 12.339113 14 C 4.488138 2.870344 2.438682 3.775505 11.377076 15 C 4.924406 3.711810 3.270464 3.608099 10.991674 16 C 5.565829 4.207814 4.201847 4.021678 11.134749 17 C 6.147574 5.150010 5.129409 4.815613 11.372492 18 C 6.398116 5.809567 5.488326 5.079278 11.233193 19 C 5.606510 5.273210 4.685765 5.041358 11.463911 20 C 4.703042 4.188570 3.472962 4.541478 11.511482 21 C 5.780637 4.331199 3.757641 2.409539 9.954888 22 C 7.087868 5.393825 5.042955 1.300279 8.874971 23 C 9.193835 7.252276 7.176968 2.307883 7.766437 24 C 9.304453 7.564458 7.249337 1.377683 6.863678 25 C 10.632737 8.976956 8.576167 2.459519 5.388706 26 C 11.809123 10.034559 9.738483 3.740806 4.831560 27 C 13.044713 11.337141 10.974268 4.879435 3.508943 28 C 13.219844 11.685830 11.179299 5.072690 2.596043 29 C 12.190248 10.801957 10.192244 4.226143 3.509796 30 C 10.861613 9.427690 8.851503 2.840424 4.833351 31 C 14.582155 13.094840 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574502 16.182808 33 H 2.152160 3.226364 2.129239 7.332005 14.510180 34 H 5.894998 4.214720 4.477260 4.116571 11.220695 35 H 7.441435 6.893976 6.567407 5.477796 10.938701 36 H 6.024826 4.877568 4.033135 2.565619 9.716587 37 H 10.052839 8.029278 8.069306 3.351046 7.730369 38 H 11.846876 9.943946 9.783190 4.094967 5.635285 39 H 13.955643 12.176026 11.877788 5.845012 3.487529 40 H 12.512568 11.281424 10.571945 4.860839 3.489038 41 H 10.084627 8.801806 8.125701 2.466594 5.652095 42 H 3.931538 3.305282 2.069538 4.941994 12.125115 43 H 4.147165 2.791332 2.085828 5.110493 12.428378 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621133 1.516426 0.000000 15 C 4.647899 4.124070 2.680293 1.557453 0.000000 16 C 5.049907 5.058965 3.892550 2.586948 1.483311 17 C 5.760097 5.748452 4.984270 3.820740 2.455871 18 C 6.313638 5.870175 5.296402 4.363824 2.818295 19 C 5.746433 4.919459 4.477553 3.860362 2.418094 20 C 4.810166 3.856836 3.151130 2.664017 1.473461 21 C 5.480396 4.792419 2.596563 1.471149 1.575847 22 C 6.615743 6.176491 3.879456 2.616818 2.673011 23 C 8.507636 8.405160 6.081000 4.784746 4.870117 24 C 8.801962 8.378539 6.031586 4.829488 4.729145 25 C 10.202449 9.648820 7.308522 6.184285 5.972966 26 C 11.285508 10.869168 8.485105 7.328247 7.194297 27 C 12.578946 12.061828 9.689607 8.579903 8.373459 28 C 12.890044 12.166692 9.868010 8.845866 8.517306 29 C 11.963994 11.098972 8.885353 7.934002 7.524284 30 C 10.598083 9.794290 7.557698 6.563159 6.189216 31 C 14.290100 13.506026 11.229967 10.244082 9.880318 32 H 1.080290 3.136232 4.463326 4.878588 5.415045 33 H 3.151653 1.080343 2.873779 4.066951 4.436022 34 H 5.147539 5.493086 4.171405 2.767514 2.225507 35 H 7.380567 6.918975 6.322497 5.350972 3.796151 36 H 5.950122 4.885928 2.759039 2.183465 2.210291 37 H 9.279433 9.328203 7.024293 5.724353 5.842020 38 H 11.210368 10.981390 8.581485 7.379695 7.365471 39 H 13.431307 13.001470 10.604253 9.474262 9.314101 40 H 12.396157 11.381507 9.273450 8.418419 7.926502 41 H 9.922807 8.983640 6.847484 5.938804 5.480167 42 H 4.144537 2.665384 1.087203 2.176636 2.904772 43 H 3.898660 3.169924 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752498 2.364536 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636259 3.730667 4.053868 3.626884 2.650190 22 C 3.092062 4.135610 4.650922 4.581427 3.877634 23 C 4.717874 5.570415 6.309122 6.613158 6.136978 24 C 4.832083 5.572786 6.002654 6.183072 5.778276 25 C 6.092417 6.659704 6.901205 7.105746 6.848082 26 C 7.170091 7.726138 8.081713 8.394981 8.155447 27 C 8.378344 8.831581 9.054292 9.368287 9.219863 28 C 8.653518 9.007889 9.004708 9.229042 9.165628 29 C 7.795546 8.123119 7.972046 8.082818 8.033419 30 C 6.481371 6.907535 6.852150 6.937575 6.791326 31 C 10.020869 10.304050 10.217783 10.446450 10.450535 32 H 5.575777 6.209406 6.889910 6.476490 5.649825 33 H 5.543338 6.148795 6.025365 4.906046 3.891025 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385978 4.370384 3.695237 2.727877 37 H 5.536809 6.331526 7.160077 7.571320 7.140294 38 H 7.223361 7.854077 8.393069 8.769652 8.466650 39 H 9.243778 9.698673 9.993614 10.365046 10.216819 40 H 8.290489 8.529836 8.197551 8.226327 8.252811 41 H 5.926653 6.327058 6.120534 6.070860 5.926288 42 H 4.311575 5.250156 5.265748 4.247096 2.947454 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307773 7.332210 9.053350 9.470000 10.900770 33 H 5.003441 6.454751 8.788995 8.599181 9.773292 34 H 2.963984 3.065761 4.268610 4.684811 6.032756 35 H 4.862158 5.264425 6.676031 6.282079 6.995317 36 H 1.085500 2.131134 4.486128 3.910823 4.943580 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722845 2.734353 2.162112 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951571 6.156445 5.896750 4.634855 3.406445 41 H 4.471008 3.733546 4.038670 2.675805 2.146679 42 H 2.751549 4.143828 6.478742 6.199404 7.343641 43 H 3.082650 4.110011 6.087919 6.127013 7.400653 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243357 13.627507 12.754984 11.378650 33 H 11.051231 12.174178 12.159951 11.019250 9.770194 34 H 6.964207 8.243503 8.690975 7.976408 6.645840 35 H 8.124500 8.980939 8.850522 7.836024 6.842581 36 H 6.262159 7.326721 7.310501 6.225617 4.935253 37 H 2.912493 4.246261 5.282273 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602007 9.716921 9.742164 8.658658 7.391400 43 H 8.490030 9.705111 9.958728 9.056291 7.743280 31 32 33 34 35 31 C 0.000000 32 H 15.041357 0.000000 33 H 13.450727 4.167569 0.000000 34 H 10.088224 5.542223 6.116204 0.000000 35 H 9.977871 7.926769 7.016528 4.185971 0.000000 36 H 8.629798 6.874836 4.862098 3.974840 5.106804 37 H 6.624618 9.746138 9.766719 4.959506 7.468627 38 H 4.587105 11.773280 11.261073 6.856930 8.500047 39 H 2.673357 14.056235 13.152375 9.028191 9.903579 40 H 2.673816 13.231926 11.204450 8.591777 7.996002 41 H 4.601125 10.751178 8.889224 6.242712 6.149320 42 H 11.050382 5.193886 2.567922 4.796740 6.233327 43 H 11.319864 4.805313 3.522056 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611040 2.251688 0.000000 39 H 8.325658 4.699124 2.460952 0.000000 40 H 6.548779 6.332364 4.958548 4.300514 0.000000 41 H 4.133227 4.785238 4.295367 4.958039 2.483773 42 H 2.487940 7.486295 8.829325 10.683389 8.927348 43 H 3.234456 6.967944 8.516886 10.571796 9.498315 41 42 43 41 H 0.000000 42 H 6.577021 0.000000 43 H 7.120527 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267963 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491645108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000020 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2490 1748. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000358 -0.000000298 -0.000000829 2 9 -0.000000262 0.000000652 0.000000421 3 9 -0.000000508 0.000001396 0.000000584 4 8 0.000000139 0.000000800 -0.000000832 5 1 0.000000097 0.000001325 -0.000000892 6 7 -0.000000450 0.000002707 -0.000000292 7 7 -0.000000202 0.000001938 -0.000000792 8 7 -0.000000268 0.000001936 -0.000000340 9 7 0.000000150 -0.000000606 0.000000137 10 7 0.000000461 -0.000003626 0.000000936 11 6 -0.000000223 0.000002632 -0.000000735 12 6 -0.000000440 0.000002313 -0.000000314 13 6 -0.000000077 0.000001326 -0.000000382 14 6 -0.000000037 0.000000892 -0.000000410 15 6 -0.000000227 0.000000760 0.000000315 16 6 -0.000000214 0.000000665 0.000000080 17 6 -0.000000446 0.000000644 0.000000409 18 6 -0.000000452 0.000000916 0.000000966 19 6 -0.000000724 0.000000652 0.000001031 20 6 -0.000000553 0.000001307 0.000000565 21 6 -0.000000046 0.000000420 -0.000000130 22 6 0.000000086 -0.000000146 -0.000000262 23 6 0.000000483 -0.000000878 -0.000000651 24 6 0.000000337 -0.000001046 -0.000000262 25 6 0.000000348 -0.000001636 -0.000000015 26 6 0.000000609 -0.000002079 -0.000000303 27 6 0.000000588 -0.000002734 -0.000000038 28 6 0.000000416 -0.000002639 0.000000452 29 6 0.000000234 -0.000002117 0.000000598 30 6 0.000000142 -0.000001686 0.000000463 31 6 0.000000359 -0.000003140 0.000000768 32 1 -0.000000225 0.000002780 -0.000000872 33 1 -0.000000576 0.000002284 0.000000153 34 1 -0.000000005 0.000000600 -0.000000298 35 1 -0.000000673 0.000000440 0.000001312 36 1 -0.000000118 0.000000332 0.000000175 37 1 0.000000665 -0.000001168 -0.000000933 38 1 0.000000746 -0.000002010 -0.000000601 39 1 0.000000768 -0.000002960 -0.000000180 40 1 0.000000023 -0.000002225 0.000001094 41 1 -0.000000025 -0.000001312 0.000000684 42 1 -0.000000274 0.000001308 -0.000000053 43 1 0.000000013 0.000001279 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000045 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 106 DE= -9.09D-12 DEPred=-5.73D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00208 0.00233 0.00384 0.00927 0.01050 Eigenvalues --- 0.01298 0.01560 0.01636 0.01700 0.01818 Eigenvalues --- 0.01866 0.01908 0.01969 0.02044 0.02079 Eigenvalues --- 0.02121 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02263 0.02271 0.02347 0.02483 Eigenvalues --- 0.02502 0.02550 0.02598 0.02641 0.03022 Eigenvalues --- 0.03460 0.03593 0.04445 0.05255 0.05685 Eigenvalues --- 0.05948 0.06433 0.06594 0.07376 0.08094 Eigenvalues --- 0.08350 0.09151 0.10301 0.10934 0.12773 Eigenvalues --- 0.13798 0.15314 0.15739 0.15884 0.15983 Eigenvalues --- 0.15987 0.16004 0.16011 0.16026 0.16190 Eigenvalues --- 0.16692 0.17136 0.18237 0.20907 0.21021 Eigenvalues --- 0.22000 0.22541 0.22897 0.23198 0.23767 Eigenvalues --- 0.23937 0.24281 0.24606 0.24902 0.24993 Eigenvalues --- 0.25271 0.25831 0.26362 0.27603 0.28644 Eigenvalues --- 0.29818 0.30486 0.30958 0.31575 0.33189 Eigenvalues --- 0.33306 0.33884 0.34367 0.34873 0.35028 Eigenvalues --- 0.35138 0.35212 0.35324 0.35405 0.35446 Eigenvalues --- 0.35466 0.35516 0.35699 0.35768 0.36043 Eigenvalues --- 0.36123 0.36530 0.37893 0.40519 0.42507 Eigenvalues --- 0.42549 0.43778 0.44854 0.45821 0.46437 Eigenvalues --- 0.46537 0.47805 0.48929 0.49215 0.49782 Eigenvalues --- 0.51021 0.51695 0.52055 0.52488 0.53608 Eigenvalues --- 0.55057 0.56089 0.57022 0.58803 0.62703 Eigenvalues --- 0.65172 0.67247 1.29915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.03641351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07707852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 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2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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D96 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.327411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606807 5.318282 7.278270 2 9 0 -1.117583 7.949390 3.830000 3 9 0 3.886709 9.618551 3.858106 4 8 0 3.104079 5.630770 4.900756 5 1 0 3.259472 5.388352 3.966179 6 7 0 5.281280 7.428693 0.957498 7 7 0 4.376807 6.028890 2.470977 8 7 0 4.959886 7.077838 3.090274 9 7 0 2.045522 7.545525 8.477220 10 7 0 -0.362064 9.394109 15.463721 11 6 0 4.592456 6.286008 1.193330 12 6 0 5.490444 7.901341 2.173741 13 6 0 4.932931 7.176706 4.541281 14 6 0 3.528680 6.933769 5.059554 15 6 0 2.414502 8.012840 4.918587 16 6 0 1.056032 7.523341 4.579227 17 6 0 0.112350 8.380453 4.146405 18 6 0 0.347023 9.811583 4.260674 19 6 0 1.636164 10.187601 4.203200 20 6 0 2.660911 9.352326 4.356315 21 6 0 3.059341 7.586269 6.291725 22 6 0 2.276058 6.926763 7.357081 23 6 0 0.975907 5.536122 8.857413 24 6 0 1.308875 6.770029 9.345532 25 6 0 0.949581 7.317670 10.667249 26 6 0 0.334677 6.521050 11.642196 27 6 0 -0.006344 7.050514 12.876501 28 6 0 0.270966 8.394679 13.152909 29 6 0 0.890012 9.199509 12.190632 30 6 0 1.225386 8.659678 10.957958 31 6 0 -0.079690 8.948466 14.433021 32 1 0 4.240134 5.626655 0.413490 33 1 0 6.002680 8.815427 2.436803 34 1 0 0.824397 6.471857 4.695386 35 1 0 -0.476998 10.448614 4.576535 36 1 0 3.686051 8.378487 6.689138 37 1 0 0.399280 4.753545 9.328243 38 1 0 0.126016 5.475419 11.443511 39 1 0 -0.481361 6.430854 13.628580 40 1 0 1.103039 10.239295 12.412078 41 1 0 1.704599 9.273162 10.204399 42 1 0 5.314118 8.155690 4.821095 43 1 0 5.575866 6.399878 4.964206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948763 5.275397 0.000000 4 O 2.827020 4.934060 4.195477 0.000000 5 H 3.702183 5.073073 4.277813 0.977930 0.000000 6 N 7.609713 7.033338 3.892793 4.849950 4.159670 7 N 5.593561 5.976921 3.879432 2.771672 1.973412 8 N 5.646103 6.184046 2.862953 2.969153 2.552054 9 N 2.567210 5.636044 5.387357 4.192603 5.145538 10 N 9.353632 11.747403 12.360936 11.736826 12.702562 11 C 6.846684 6.505645 4.324923 4.048408 3.204890 12 C 6.914553 6.812601 2.890998 4.276312 3.808567 13 C 4.691263 6.140983 2.742976 2.421537 2.515833 14 C 3.350536 4.912336 2.963059 1.379605 1.912133 15 C 3.671664 3.696575 2.422875 2.479938 2.917018 16 C 3.528522 2.338260 3.594809 2.807081 3.128762 17 C 4.628052 1.341141 3.982686 4.132825 4.346208 18 C 5.557220 2.407968 3.567730 5.048788 5.304155 19 C 5.759095 3.568191 2.346882 4.837982 5.071893 20 C 5.091411 4.064757 1.349692 3.787189 4.027850 21 C 2.868256 4.861958 3.276768 2.400161 3.206096 22 C 1.743938 5.000286 4.699228 2.898059 3.851237 23 C 1.714405 5.956630 7.080400 4.493686 5.400063 24 C 2.543601 6.140006 6.698593 4.927139 5.886535 25 C 3.989321 7.170788 7.764355 6.382784 7.345897 26 C 4.702002 8.073389 9.099642 7.342288 8.292084 27 C 6.078082 9.158712 10.152937 8.677725 9.634427 28 C 6.764619 9.436258 10.048125 9.152253 10.117568 29 C 6.301510 8.688693 8.864918 8.413102 9.369145 30 C 4.985029 7.536696 7.642642 7.028048 7.982734 31 C 8.198352 10.700440 11.314157 10.583362 11.548990 32 H 7.358988 6.765558 5.284461 4.628844 3.693248 33 H 7.415762 7.306789 2.672536 4.961350 4.648550 34 H 2.934994 2.589069 4.469953 2.438556 2.763208 35 H 6.161325 2.685849 4.499675 6.011726 6.319809 36 H 3.746356 5.606575 3.097219 3.329708 4.066618 37 H 2.445289 6.537964 8.108813 5.261948 6.110271 38 H 4.423423 8.101396 9.425853 7.190315 8.107812 39 H 6.776777 9.935940 11.167077 9.469447 10.413579 40 H 7.129245 9.155702 9.016905 9.036737 9.975723 41 H 4.920658 7.095777 6.719846 6.584390 7.511642 42 H 5.275675 6.510883 2.259382 3.356462 3.551142 43 H 4.719975 6.963452 3.799548 2.589456 2.717521 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187185 6.618914 6.142592 0.000000 10 N 15.688871 14.233517 13.667130 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422439 12 C 1.321511 2.198775 1.341523 7.192214 14.598075 13 C 3.609480 2.431649 1.454621 4.895383 12.339106 14 C 4.488142 2.870341 2.438682 3.775505 11.377075 15 C 4.924416 3.711805 3.270465 3.608101 10.991682 16 C 5.565842 4.207808 4.201848 4.021683 11.134765 17 C 6.147586 5.150000 5.129409 4.815622 11.372519 18 C 6.398127 5.809556 5.488325 5.079289 11.233225 19 C 5.606516 5.273196 4.685762 5.041367 11.463938 20 C 4.703048 4.188560 3.472959 4.541485 11.511498 21 C 5.780641 4.331196 3.757640 2.409539 9.954889 22 C 7.087873 5.393824 5.042955 1.300279 8.874971 23 C 9.193841 7.252276 7.176968 2.307884 7.766436 24 C 9.304458 7.564456 7.249337 1.377683 6.863678 25 C 10.632742 8.976955 8.576166 2.459519 5.388706 26 C 11.809126 10.034555 9.738477 3.740804 4.831560 27 C 13.044716 11.337137 10.974262 4.879433 3.508943 28 C 13.219849 11.685827 11.179296 5.072690 2.596043 29 C 12.190255 10.801957 10.192246 4.226144 3.509797 30 C 10.861620 9.427691 8.851506 2.840426 4.833351 31 C 14.582160 13.094838 12.552070 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182811 33 H 2.152160 3.226364 2.129239 7.332011 14.510183 34 H 5.895011 4.214717 4.477262 4.116574 11.220708 35 H 7.441446 6.893965 6.567405 5.477807 10.938739 36 H 6.024829 4.877565 4.033134 2.565618 9.716585 37 H 10.052846 8.029279 8.069307 3.351046 7.730367 38 H 11.846876 9.943939 9.783180 4.094963 5.635286 39 H 13.955645 12.176021 11.877780 5.845010 3.487529 40 H 12.512577 11.281426 10.571949 4.860841 3.489038 41 H 10.084636 8.801808 8.125707 2.466598 5.652096 42 H 3.931537 3.305282 2.069538 4.941990 12.125106 43 H 4.147162 2.791338 2.085829 5.110489 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061884 3.621138 1.516426 0.000000 15 C 4.647900 4.124080 2.680292 1.557453 0.000000 16 C 5.049909 5.058978 3.892549 2.586947 1.483312 17 C 5.760096 5.748466 4.984269 3.820739 2.455872 18 C 6.313635 5.870187 5.296402 4.363825 2.818296 19 C 5.746426 4.919468 4.477551 3.860361 2.418093 20 C 4.810161 3.856845 3.151129 2.664018 1.473462 21 C 5.480397 4.792424 2.596562 1.471149 1.575845 22 C 6.615745 6.176496 3.879455 2.616818 2.673010 23 C 8.507639 8.405165 6.080999 4.784747 4.870117 24 C 8.801964 8.378543 6.031583 4.829487 4.729147 25 C 10.202451 9.648824 7.308518 6.184284 5.972970 26 C 11.285509 10.869167 8.485094 7.328244 7.194305 27 C 12.578947 12.061827 9.689596 8.579900 8.373468 28 C 12.890046 12.166695 9.868004 8.845866 8.517312 29 C 11.963997 11.098979 8.885353 7.934004 7.524287 30 C 10.598086 9.794298 7.557701 6.563162 6.189216 31 C 14.290102 13.506029 11.229960 10.244081 9.880325 32 H 1.080290 3.136232 4.463326 4.878588 5.415045 33 H 3.151653 1.080343 2.873778 4.066957 4.436037 34 H 5.147544 5.493098 4.171405 2.767513 2.225507 35 H 7.380564 6.918987 6.322496 5.350972 3.796151 36 H 5.950122 4.885931 2.759036 2.183465 2.210291 37 H 9.279438 9.328209 7.024294 5.724353 5.842019 38 H 11.210367 10.981385 8.581467 7.379688 7.365480 39 H 13.431308 13.001467 10.604238 9.474257 9.314112 40 H 12.396161 11.381516 9.273455 8.418423 7.926502 41 H 9.922811 8.983652 6.847493 5.938810 5.480163 42 H 4.144537 2.665384 1.087203 2.176636 2.904769 43 H 3.898662 3.169919 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730668 4.053870 3.626885 2.650191 22 C 3.092061 4.135612 4.650925 4.581429 3.877637 23 C 4.717875 5.570417 6.309127 6.613161 6.136981 24 C 4.832088 5.572796 6.002665 6.183081 5.778282 25 C 6.092426 6.659720 6.901223 7.105760 6.848092 26 C 7.170110 7.726169 8.081746 8.395006 8.155461 27 C 8.378364 8.831614 9.054328 9.368314 9.219879 28 C 8.653530 9.007911 9.004735 9.229064 9.165642 29 C 7.795550 8.123127 7.972058 8.082830 8.033427 30 C 6.481370 6.907537 6.852155 6.937582 6.791331 31 C 10.020883 10.304075 10.217812 10.446475 10.450549 32 H 5.575776 6.209401 6.889903 6.476480 5.649818 33 H 5.543355 6.148816 6.025387 4.906066 3.891042 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385982 4.370390 3.695242 2.727882 37 H 5.536808 6.331526 7.160079 7.571322 7.140296 38 H 7.223386 7.854117 8.393111 8.769681 8.466667 39 H 9.243804 9.698715 9.993659 10.365078 10.216838 40 H 8.290487 8.529836 8.197554 8.226334 8.252817 41 H 5.926642 6.327044 6.120522 6.070855 5.926288 42 H 4.311572 5.250154 5.265746 4.247093 2.947451 43 H 4.673250 5.868686 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098035 4.721840 3.022627 2.507133 1.401153 27 C 7.283182 5.974000 4.405822 3.778388 2.421975 28 C 7.450128 6.306092 5.207645 4.267653 2.792664 29 C 6.488886 5.518126 4.953598 3.764627 2.421892 30 C 5.127312 4.131976 3.772417 2.485491 1.400559 31 C 8.831183 7.726950 6.621614 5.705808 4.230831 32 H 6.307773 7.332211 9.053354 9.470003 10.900773 33 H 5.003448 6.454758 8.789000 8.599186 9.773297 34 H 2.963982 3.065759 4.268609 4.684814 6.032762 35 H 4.862159 5.264427 6.676034 6.282091 6.995337 36 H 1.085500 2.131134 4.486127 3.910822 4.943578 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292931 4.840247 2.722848 2.734352 2.162112 39 H 8.228062 6.868842 5.068353 4.654512 3.406394 40 H 6.951574 6.156447 5.896748 4.634855 3.406445 41 H 4.471013 3.733548 4.038668 2.675805 2.146679 42 H 2.751546 4.143826 6.478740 6.199400 7.343635 43 H 3.082649 4.110010 6.087919 6.127009 7.400645 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922096 13.243361 13.627510 12.754986 11.378653 33 H 11.051230 12.174177 12.159955 11.019259 9.770203 34 H 6.964224 8.243520 8.690985 7.976409 6.645838 35 H 8.124539 8.980983 8.850553 7.836035 6.842585 36 H 6.262153 7.326715 7.310499 6.225620 4.935257 37 H 2.912495 4.246261 5.282271 5.310432 4.312343 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601993 9.716908 9.742156 8.658657 7.391401 43 H 8.490011 9.705092 9.958717 9.056290 7.743282 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450730 4.167569 0.000000 34 H 10.088235 5.542225 6.116219 0.000000 35 H 9.977906 7.926762 7.016550 4.185971 0.000000 36 H 8.629796 6.874834 4.862103 3.974840 5.106808 37 H 6.624615 9.746143 9.766725 4.959504 7.468628 38 H 4.587106 11.773283 11.261066 6.856953 8.500097 39 H 2.673357 14.056239 13.152370 9.028213 9.903633 40 H 2.673816 13.231928 11.204463 8.591773 7.996003 41 H 4.601125 10.751179 8.889239 6.242700 6.149302 42 H 11.050374 5.193885 2.567921 4.796738 6.233324 43 H 11.319852 4.805317 3.522047 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611029 2.251696 0.000000 39 H 8.325650 4.699127 2.460953 0.000000 40 H 6.548786 6.332359 4.958549 4.300514 0.000000 41 H 4.133238 4.785233 4.295367 4.958039 2.483774 42 H 2.487936 7.486294 8.829305 10.683371 8.927352 43 H 3.234453 6.967946 8.516858 10.571770 9.498320 41 42 43 41 H 0.000000 42 H 6.577031 0.000000 43 H 7.120540 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486953599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000030 0.000019 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2130 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3234 1109. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000000213 -0.000000798 2 9 -0.000000368 0.000000605 0.000000412 3 9 -0.000000616 0.000001409 0.000000657 4 8 -0.000000001 0.000000928 -0.000000793 5 1 0.000000190 0.000001209 -0.000000932 6 7 -0.000000596 0.000002802 -0.000000485 7 7 -0.000000130 0.000002111 -0.000000616 8 7 -0.000000156 0.000001705 -0.000000529 9 7 0.000000161 -0.000000595 0.000000016 10 7 0.000000404 -0.000003608 0.000000865 11 6 -0.000000116 0.000002514 -0.000000654 12 6 -0.000000533 0.000002346 -0.000000008 13 6 -0.000000212 0.000001328 -0.000000409 14 6 0.000000111 0.000001186 -0.000000391 15 6 -0.000000377 0.000000696 -0.000000160 16 6 -0.000000177 0.000000692 0.000000059 17 6 -0.000000236 0.000000980 0.000000515 18 6 -0.000000800 0.000000357 0.000001005 19 6 -0.000000575 0.000001222 0.000001029 20 6 -0.000000408 0.000000833 0.000000696 21 6 -0.000000092 0.000000279 0.000000201 22 6 0.000000180 -0.000000189 -0.000000323 23 6 0.000000426 -0.000000960 -0.000000637 24 6 0.000000411 -0.000001032 -0.000000284 25 6 0.000000376 -0.000001584 0.000000010 26 6 0.000000528 -0.000002091 -0.000000176 27 6 0.000000585 -0.000002569 -0.000000024 28 6 0.000000388 -0.000002654 0.000000456 29 6 0.000000174 -0.000002214 0.000000785 30 6 0.000000208 -0.000001640 0.000000472 31 6 0.000000474 -0.000003221 0.000000674 32 1 -0.000000239 0.000002788 -0.000000931 33 1 -0.000000567 0.000002292 0.000000091 34 1 0.000000007 0.000000645 -0.000000320 35 1 -0.000000606 0.000000477 0.000001282 36 1 -0.000000190 0.000000356 0.000000105 37 1 0.000000651 -0.000001205 -0.000000951 38 1 0.000000692 -0.000002025 -0.000000634 39 1 0.000000735 -0.000002945 -0.000000237 40 1 0.000000054 -0.000002237 0.000001076 41 1 0.000000018 -0.000001311 0.000000690 42 1 -0.000000210 0.000001246 -0.000000058 43 1 -0.000000033 0.000001286 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003608 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000049 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 22 107 DE= 3.14D-11 DEPred=-1.33D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00205 0.00270 0.00329 0.00933 0.01069 Eigenvalues --- 0.01288 0.01563 0.01639 0.01700 0.01818 Eigenvalues --- 0.01870 0.01909 0.01968 0.02041 0.02079 Eigenvalues --- 0.02121 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02264 0.02271 0.02355 0.02476 Eigenvalues --- 0.02502 0.02550 0.02599 0.02639 0.03021 Eigenvalues --- 0.03372 0.03576 0.04433 0.05242 0.05691 Eigenvalues --- 0.05952 0.06446 0.06654 0.07409 0.08087 Eigenvalues --- 0.08349 0.09162 0.10323 0.10924 0.12784 Eigenvalues --- 0.13839 0.15269 0.15753 0.15889 0.15980 Eigenvalues --- 0.15990 0.16004 0.16012 0.16029 0.16184 Eigenvalues --- 0.16659 0.17154 0.18213 0.20912 0.21042 Eigenvalues --- 0.22002 0.22576 0.22890 0.23192 0.23789 Eigenvalues --- 0.23918 0.24297 0.24590 0.24911 0.24990 Eigenvalues --- 0.25271 0.25863 0.26393 0.27573 0.28630 Eigenvalues --- 0.29827 0.30333 0.31102 0.31614 0.33201 Eigenvalues --- 0.33239 0.33713 0.34380 0.34872 0.35022 Eigenvalues --- 0.35106 0.35216 0.35317 0.35406 0.35446 Eigenvalues --- 0.35465 0.35502 0.35642 0.35749 0.35995 Eigenvalues --- 0.36105 0.36512 0.37894 0.40607 0.42518 Eigenvalues --- 0.42569 0.43847 0.44778 0.45821 0.46463 Eigenvalues --- 0.46622 0.47804 0.48988 0.49503 0.49697 Eigenvalues --- 0.50921 0.51863 0.52057 0.52502 0.53605 Eigenvalues --- 0.55067 0.56110 0.57005 0.58797 0.62764 Eigenvalues --- 0.65174 0.67103 1.29909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.66914976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04973998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A26 2.03447 0.00000 0.00000 0.00000 0.00000 2.03448 A27 2.14689 -0.00000 0.00000 0.00000 0.00000 2.14689 A28 1.94534 0.00000 0.00000 0.00000 0.00000 1.94534 A29 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 A30 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A31 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A33 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A35 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A36 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A37 2.01150 0.00000 0.00000 0.00000 0.00000 2.01151 A38 2.06742 0.00000 0.00000 -0.00000 -0.00000 2.06742 A39 2.18318 -0.00000 0.00000 -0.00000 -0.00000 2.18318 A40 2.16277 -0.00000 0.00000 -0.00000 -0.00000 2.16277 A41 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 -0.00000 0.00000 -0.00000 -0.00000 2.13298 A43 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A44 2.18342 0.00000 0.00000 0.00000 0.00000 2.18342 A45 2.03325 -0.00000 0.00000 0.00000 0.00000 2.03325 A46 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A47 1.93661 -0.00000 0.00000 -0.00000 -0.00000 1.93661 A48 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A49 1.99303 0.00000 0.00000 -0.00000 -0.00000 1.99303 A50 2.19259 0.00000 0.00000 0.00000 0.00000 2.19259 A51 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A52 1.93230 -0.00000 0.00000 0.00000 0.00000 1.93230 A53 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A54 2.24963 0.00000 0.00000 0.00000 0.00000 2.24963 A55 1.99649 -0.00000 0.00000 -0.00000 -0.00000 1.99649 A56 2.07829 -0.00000 0.00000 -0.00000 -0.00000 2.07829 A57 2.20838 0.00000 0.00000 0.00000 0.00000 2.20838 A58 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A59 2.08720 -0.00000 0.00000 0.00000 0.00000 2.08720 A60 2.07919 -0.00000 0.00000 -0.00000 -0.00000 2.07919 A61 2.10664 -0.00000 0.00000 0.00000 0.00000 2.10664 A62 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A63 2.07624 0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A65 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A66 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A67 2.09927 0.00000 0.00000 -0.00000 -0.00000 2.09927 A68 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A69 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A70 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A71 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A72 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A73 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A74 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A75 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A76 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00951 0.00000 0.00000 0.00000 0.00000 0.00951 D2 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D3 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D4 3.12639 -0.00000 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-2.56144 D41 2.45359 -0.00000 0.00000 -0.00000 -0.00000 2.45359 D42 -0.06579 -0.00000 0.00000 -0.00001 -0.00001 -0.06580 D43 0.07381 -0.00000 0.00000 0.00000 0.00000 0.07381 D44 2.66576 0.00000 0.00000 0.00001 0.00001 2.66576 D45 -2.39257 -0.00000 0.00000 0.00000 0.00000 -2.39257 D46 0.19938 0.00000 0.00000 0.00001 0.00001 0.19938 D47 -2.88043 -0.00000 0.00000 -0.00001 -0.00001 -2.88044 D48 0.27584 -0.00000 0.00000 -0.00000 -0.00000 0.27584 D49 -0.29176 -0.00000 0.00000 0.00000 0.00000 -0.29176 D50 2.86451 0.00000 0.00000 0.00000 0.00000 2.86451 D51 2.28490 -0.00000 0.00000 -0.00001 -0.00001 2.28489 D52 -0.84201 -0.00000 0.00000 -0.00000 -0.00000 -0.84202 D53 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D54 3.07670 0.00000 0.00000 0.00001 0.00001 3.07670 D55 -2.46498 -0.00000 0.00000 -0.00000 -0.00000 -2.46499 D56 0.52965 -0.00000 0.00000 -0.00000 -0.00000 0.52965 D57 1.25231 -0.00000 0.00000 -0.00000 -0.00000 1.25231 D58 -2.03625 0.00000 0.00000 0.00000 0.00000 -2.03625 D59 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0.00000 0.00000 0.00000 1.18853 D78 -1.96600 0.00000 0.00000 0.00000 0.00000 -1.96600 D79 -2.74432 -0.00000 0.00000 0.00000 0.00000 -2.74432 D80 0.38434 -0.00000 0.00000 0.00000 0.00000 0.38434 D81 0.01034 0.00000 0.00000 -0.00000 -0.00000 0.01034 D82 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D84 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D85 -3.01459 -0.00000 0.00000 -0.00004 -0.00004 -3.01462 D86 0.12786 -0.00000 0.00000 -0.00003 -0.00003 0.12782 D87 0.13526 -0.00000 0.00000 -0.00004 -0.00004 0.13522 D88 -3.00548 -0.00000 0.00000 -0.00003 -0.00003 -3.00551 D89 -3.13349 0.00000 0.00000 -0.00000 -0.00000 -3.13349 D90 0.01733 0.00000 0.00000 -0.00000 -0.00000 0.01733 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 0.00000 -0.00001 -0.00001 -3.12512 D93 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.847776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606830 5.318274 7.278276 2 9 0 -1.117583 7.949384 3.830016 3 9 0 3.886706 9.618558 3.858116 4 8 0 3.104089 5.630771 4.900757 5 1 0 3.259491 5.388348 3.966183 6 7 0 5.281248 7.428702 0.957489 7 7 0 4.376822 6.028879 2.470978 8 7 0 4.959885 7.077840 3.090269 9 7 0 2.045531 7.545523 8.477221 10 7 0 -0.362086 9.394121 15.463707 11 6 0 4.592453 6.286001 1.193329 12 6 0 5.490414 7.901355 2.173729 13 6 0 4.932936 7.176710 4.541275 14 6 0 3.528687 6.933771 5.059554 15 6 0 2.414505 8.012837 4.918588 16 6 0 1.056036 7.523336 4.579231 17 6 0 0.112350 8.380447 4.146418 18 6 0 0.347020 9.811577 4.260691 19 6 0 1.636160 10.187601 4.203214 20 6 0 2.660908 9.352327 4.356323 21 6 0 3.059350 7.586268 6.291726 22 6 0 2.276071 6.926759 7.357083 23 6 0 0.975926 5.536115 8.857418 24 6 0 1.308885 6.770025 9.345533 25 6 0 0.949585 7.317669 10.667248 26 6 0 0.334645 6.521061 11.642181 27 6 0 -0.006382 7.050527 12.876484 28 6 0 0.270958 8.394683 13.152902 29 6 0 0.890040 9.199502 12.190639 30 6 0 1.225420 8.659668 10.957968 31 6 0 -0.079704 8.948474 14.433010 32 1 0 4.240138 5.626640 0.413493 33 1 0 6.002632 8.815454 2.436785 34 1 0 0.824403 6.471850 4.695388 35 1 0 -0.477001 10.448605 4.576555 36 1 0 3.686055 8.378491 6.689137 37 1 0 0.399304 4.753534 9.328248 38 1 0 0.125956 5.475437 11.443487 39 1 0 -0.481428 6.430876 13.628551 40 1 0 1.103089 10.239282 12.412093 41 1 0 1.704660 9.273145 10.204419 42 1 0 5.314124 8.155694 4.821088 43 1 0 5.575872 6.399882 4.964198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122076 0.000000 3 F 5.948762 5.275399 0.000000 4 O 2.827018 4.934062 4.195478 0.000000 5 H 3.702183 5.073089 4.277821 0.977931 0.000000 6 N 7.609704 7.033318 3.892795 4.849943 4.159661 7 N 5.593561 5.976940 3.879453 2.771673 1.973410 8 N 5.646101 6.184047 2.862962 2.969152 2.552048 9 N 2.567210 5.636036 5.387349 4.192602 5.145539 10 N 9.353633 11.747375 12.360921 11.736826 12.702563 11 C 6.846679 6.505650 4.324940 4.048404 3.204885 12 C 6.914545 6.812578 2.890990 4.276305 3.808558 13 C 4.691261 6.140985 2.742978 2.421536 2.515827 14 C 3.350536 4.912338 2.963058 1.379605 1.912135 15 C 3.671666 3.696574 2.422873 2.479937 2.917023 16 C 3.528528 2.338260 3.594809 2.807080 3.128773 17 C 4.628057 1.341141 3.982687 4.132826 4.346222 18 C 5.557222 2.407968 3.567730 5.048788 5.304167 19 C 5.759098 3.568192 2.346883 4.837984 5.071906 20 C 5.091411 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276763 2.400160 3.206098 22 C 1.743937 5.000286 4.699223 2.898057 3.851237 23 C 1.714405 5.956628 7.080395 4.493684 5.400063 24 C 2.543601 6.139997 6.698585 4.927138 5.886536 25 C 3.989321 7.170773 7.764344 6.382783 7.345898 26 C 4.702002 8.073351 9.099632 7.342290 8.292087 27 C 6.078083 9.158673 10.152924 8.677727 9.634429 28 C 6.764620 9.436236 10.048112 9.152253 10.117569 29 C 6.301511 8.688692 8.864906 8.413099 9.369145 30 C 4.985030 7.536701 7.642631 7.028045 7.982734 31 C 8.198352 10.700414 11.314142 10.583362 11.548992 32 H 7.358984 6.765571 5.284482 4.628841 3.693245 33 H 7.415751 7.306752 2.672508 4.961342 4.648541 34 H 2.935002 2.589070 4.469954 2.438556 2.763218 35 H 6.161327 2.685847 4.499675 6.011726 6.319821 36 H 3.746357 5.606571 3.097209 3.329708 4.066619 37 H 2.445289 6.537963 8.108808 5.261946 6.110270 38 H 4.423423 8.101342 9.425844 7.190321 8.107817 39 H 6.776777 9.935887 11.167064 9.469450 10.413583 40 H 7.129246 9.155712 9.016892 9.036732 9.975722 41 H 4.920659 7.095803 6.719837 6.584385 7.511641 42 H 5.275675 6.510886 2.259382 3.356463 3.551138 43 H 4.719971 6.963453 3.799549 2.589454 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618919 6.142592 0.000000 10 N 15.688864 14.233521 13.667133 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422437 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431648 1.454621 4.895385 12.339112 14 C 4.488136 2.870346 2.438682 3.775505 11.377076 15 C 4.924402 3.711816 3.270464 3.608101 10.991676 16 C 5.565823 4.207821 4.201847 4.021680 11.134753 17 C 6.147568 5.150019 5.129409 4.815615 11.372496 18 C 6.398112 5.809577 5.488327 5.079278 11.233196 19 C 5.606507 5.273220 4.685767 5.041358 11.463913 20 C 4.703040 4.188579 3.472964 4.541479 11.511483 21 C 5.780635 4.331202 3.757641 2.409538 9.954888 22 C 7.087865 5.393827 5.042954 1.300279 8.874971 23 C 9.193832 7.252277 7.176967 2.307883 7.766438 24 C 9.304451 7.564459 7.249337 1.377683 6.863678 25 C 10.632734 8.976958 8.576167 2.459519 5.388706 26 C 11.809121 10.034561 9.738483 3.740806 4.831560 27 C 13.044711 11.337142 10.974268 4.879435 3.508943 28 C 13.219842 11.685831 11.179298 5.072689 2.596043 29 C 12.190246 10.801959 10.192244 4.226143 3.509797 30 C 10.861611 9.427692 8.851503 2.840424 4.833351 31 C 14.582153 13.094842 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182810 33 H 2.152160 3.226364 2.129239 7.332001 14.510175 34 H 5.894991 4.214725 4.477258 4.116574 11.220701 35 H 7.441431 6.893986 6.567408 5.477796 10.938703 36 H 6.024825 4.877571 4.033136 2.565619 9.716586 37 H 10.052835 8.029278 8.069305 3.351046 7.730370 38 H 11.846874 9.943947 9.783191 4.094967 5.635286 39 H 13.955641 12.176027 11.877788 5.845012 3.487530 40 H 12.512566 11.281426 10.571943 4.860838 3.489038 41 H 10.084625 8.801808 8.125700 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125115 43 H 4.147166 2.791328 2.085828 5.110492 12.428375 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647900 4.124063 2.680293 1.557453 0.000000 16 C 5.049909 5.058957 3.892550 2.586948 1.483311 17 C 5.760101 5.748444 4.984270 3.820740 2.455871 18 C 6.313644 5.870167 5.296402 4.363824 2.818295 19 C 5.746439 4.919452 4.477553 3.860361 2.418094 20 C 4.810171 3.856830 3.151131 2.664017 1.473461 21 C 5.480397 4.792416 2.596563 1.471149 1.575847 22 C 6.615743 6.176488 3.879456 2.616818 2.673011 23 C 8.507635 8.405157 6.081000 4.784747 4.870117 24 C 8.801962 8.378536 6.031586 4.829488 4.729146 25 C 10.202449 9.648818 7.308522 6.184285 5.972967 26 C 11.285508 10.869165 8.485106 7.328248 7.194297 27 C 12.578946 12.061826 9.689607 8.579903 8.373460 28 C 12.890045 12.166690 9.868009 8.845866 8.517307 29 C 11.963995 11.098969 8.885351 7.934001 7.524287 30 C 10.598084 9.794287 7.557697 6.563158 6.189218 31 C 14.290101 13.506023 11.229966 10.244082 9.880320 32 H 1.080290 3.136232 4.463326 4.878590 5.415049 33 H 3.151653 1.080343 2.873780 4.066946 4.436011 34 H 5.147539 5.493078 4.171405 2.767515 2.225507 35 H 7.380574 6.918967 6.322497 5.350971 3.796151 36 H 5.950124 4.885926 2.759039 2.183465 2.210291 37 H 9.279432 9.328200 7.024294 5.724353 5.842020 38 H 11.210367 10.981389 8.581486 7.379696 7.365471 39 H 13.431307 13.001468 10.604253 9.474262 9.314102 40 H 12.396159 11.381503 9.273448 8.418418 7.926505 41 H 9.922808 8.983637 6.847482 5.938803 5.480170 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898658 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752498 2.364536 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636260 3.730667 4.053867 3.626883 2.650189 22 C 3.092063 4.135611 4.650921 4.581427 3.877634 23 C 4.717875 5.570414 6.309121 6.613157 6.136978 24 C 4.832085 5.572788 6.002653 6.183072 5.778276 25 C 6.092420 6.659706 6.901205 7.105746 6.848083 26 C 7.170092 7.726138 8.081711 8.394980 8.155446 27 C 8.378346 8.831582 9.054291 9.368286 9.219863 28 C 8.653521 9.007892 9.004710 9.229044 9.165629 29 C 7.795551 8.123124 7.972050 8.082820 8.033420 30 C 6.481375 6.907540 6.852153 6.937577 6.791327 31 C 10.020873 10.304054 10.217785 10.446452 10.450535 32 H 5.575781 6.209414 6.889920 6.476501 5.649833 33 H 5.543325 6.148780 6.025349 4.906031 3.891012 34 H 1.082944 2.109771 3.401563 3.835100 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370382 3.695234 2.727875 37 H 5.536809 6.331525 7.160075 7.571319 7.140293 38 H 7.223361 7.854075 8.393065 8.769650 8.466649 39 H 9.243779 9.698673 9.993612 10.365044 10.216818 40 H 8.290494 8.529843 8.197556 8.226331 8.252813 41 H 5.926659 6.327065 6.120540 6.070864 5.926290 42 H 4.311576 5.250157 5.265749 4.247097 2.947454 43 H 4.673250 5.868687 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131974 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307776 7.332211 9.053350 9.470001 10.900771 33 H 5.003436 6.454746 8.788991 8.599176 9.773288 34 H 2.963985 3.065763 4.268612 4.684814 6.032760 35 H 4.862156 5.264423 6.676028 6.282078 6.995316 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292936 4.840250 2.722845 2.734353 2.162113 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733545 4.038671 2.675805 2.146679 42 H 2.751550 4.143829 6.478743 6.199405 7.343641 43 H 3.082650 4.110010 6.087919 6.127012 7.400652 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438168 2.455942 3.723262 32 H 11.922093 13.243358 13.627509 12.754986 11.378653 33 H 11.051227 12.174174 12.159946 11.019244 9.770188 34 H 6.964210 8.243507 8.690980 7.976414 6.645846 35 H 8.124497 8.980938 8.850524 7.836028 6.842584 36 H 6.262160 7.326721 7.310500 6.225615 4.935251 37 H 2.912493 4.246261 5.282274 5.310437 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602008 9.716922 9.742164 8.658657 7.391399 43 H 8.490030 9.705110 9.958726 9.056288 7.743277 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088229 5.542224 6.116193 0.000000 35 H 9.977873 7.926780 7.016512 4.185971 0.000000 36 H 8.629798 6.874838 4.862094 3.974841 5.106800 37 H 6.624618 9.746137 9.766715 4.959507 7.468624 38 H 4.587105 11.773280 11.261070 6.856931 8.500042 39 H 2.673357 14.056235 13.152371 9.028194 9.903576 40 H 2.673816 13.231929 11.204444 8.591783 7.996009 41 H 4.601125 10.751181 8.889217 6.242718 6.149326 42 H 11.050382 5.193886 2.567922 4.796740 6.233327 43 H 11.319862 4.805310 3.522062 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611042 2.251688 0.000000 39 H 8.325659 4.699125 2.460952 0.000000 40 H 6.548777 6.332364 4.958549 4.300514 0.000000 41 H 4.133224 4.785239 4.295367 4.958039 2.483773 42 H 2.487941 7.486296 8.829328 10.683390 8.927346 43 H 3.234458 6.967945 8.516887 10.571796 9.498311 41 42 43 41 H 0.000000 42 H 6.577019 0.000000 43 H 7.120523 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267962 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491027225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000028 -0.000017 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2867 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2696 1726. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 -0.000000177 -0.000000853 2 9 -0.000000366 0.000000648 0.000000396 3 9 -0.000000586 0.000001407 0.000000581 4 8 0.000000246 0.000000877 -0.000000851 5 1 0.000000050 0.000001368 -0.000000824 6 7 -0.000000373 0.000002689 -0.000000135 7 7 -0.000000317 0.000001847 -0.000000824 8 7 -0.000000217 0.000002034 -0.000000406 9 7 0.000000179 -0.000000549 -0.000000006 10 7 0.000000460 -0.000003590 0.000001035 11 6 -0.000000199 0.000002750 -0.000000772 12 6 -0.000000395 0.000002286 -0.000000512 13 6 -0.000000119 0.000001369 -0.000000305 14 6 -0.000000209 0.000000612 -0.000000296 15 6 -0.000000209 0.000001022 0.000000411 16 6 -0.000000086 0.000000648 0.000000105 17 6 -0.000000377 0.000000383 0.000000459 18 6 -0.000000499 0.000001166 0.000000913 19 6 -0.000000580 0.000000602 0.000001050 20 6 -0.000000572 0.000001154 0.000000577 21 6 -0.000000055 0.000000443 -0.000000303 22 6 0.000000141 -0.000000196 -0.000000296 23 6 0.000000491 -0.000000963 -0.000000687 24 6 0.000000308 -0.000001079 -0.000000190 25 6 0.000000342 -0.000001621 -0.000000033 26 6 0.000000582 -0.000002135 -0.000000193 27 6 0.000000626 -0.000002467 0.000000072 28 6 0.000000387 -0.000002548 0.000000639 29 6 0.000000099 -0.000002246 0.000000784 30 6 0.000000115 -0.000001563 0.000000536 31 6 0.000000457 -0.000003378 0.000000228 32 1 -0.000000242 0.000002774 -0.000000831 33 1 -0.000000560 0.000002214 0.000000176 34 1 -0.000000017 0.000000671 -0.000000310 35 1 -0.000000722 0.000000437 0.000001323 36 1 -0.000000137 0.000000268 0.000000192 37 1 0.000000658 -0.000001174 -0.000000902 38 1 0.000000785 -0.000002039 -0.000000613 39 1 0.000000821 -0.000002959 -0.000000228 40 1 0.000000007 -0.000002274 0.000001047 41 1 -0.000000025 -0.000001310 0.000000646 42 1 -0.000000290 0.000001317 -0.000000063 43 1 0.000000046 0.000001281 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000092 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 22 108 DE= -6.37D-12 DEPred=-1.85D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00194 0.00224 0.00514 0.00909 0.01059 Eigenvalues --- 0.01285 0.01559 0.01635 0.01698 0.01819 Eigenvalues --- 0.01866 0.01908 0.01970 0.02043 0.02077 Eigenvalues --- 0.02121 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02262 0.02271 0.02336 0.02476 Eigenvalues --- 0.02503 0.02550 0.02598 0.02653 0.03009 Eigenvalues --- 0.03513 0.03688 0.04555 0.05313 0.05686 Eigenvalues --- 0.05948 0.06417 0.06553 0.07347 0.08093 Eigenvalues --- 0.08351 0.09144 0.10264 0.10834 0.12753 Eigenvalues --- 0.13727 0.15168 0.15729 0.15884 0.15979 Eigenvalues --- 0.15987 0.16004 0.16011 0.16027 0.16182 Eigenvalues --- 0.16657 0.17054 0.18155 0.20878 0.21041 Eigenvalues --- 0.21999 0.22512 0.22892 0.23203 0.23759 Eigenvalues --- 0.23928 0.24274 0.24606 0.24914 0.24999 Eigenvalues --- 0.25271 0.25825 0.26344 0.27635 0.28606 Eigenvalues --- 0.29785 0.30411 0.30883 0.31554 0.33179 Eigenvalues --- 0.33302 0.33986 0.34349 0.34863 0.35026 Eigenvalues --- 0.35129 0.35211 0.35317 0.35405 0.35446 Eigenvalues --- 0.35465 0.35512 0.35713 0.35764 0.36080 Eigenvalues --- 0.36104 0.36497 0.37915 0.40499 0.42519 Eigenvalues --- 0.42628 0.43821 0.44840 0.45817 0.46415 Eigenvalues --- 0.46515 0.47785 0.48860 0.49017 0.49780 Eigenvalues --- 0.51061 0.51604 0.52039 0.52487 0.53554 Eigenvalues --- 0.55001 0.56028 0.57008 0.58802 0.62699 Eigenvalues --- 0.65132 0.67263 1.29918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.54878851D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94128105D-03 Quartic linear search produced a step of -0.35935. Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 2.45717 0.00000 -0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 -0.00000 0.00000 0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 -0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 -0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 -0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 0.00000 2.04742 A1 1.55320 0.00000 -0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 -0.00000 0.00000 -0.00000 1.87048 A3 1.79457 0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 -0.00000 0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 -0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 -0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 -0.00000 0.00000 0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 -0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 0.00000 2.00107 A24 2.11828 0.00000 -0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 -0.00000 0.00000 -0.00000 2.10671 A26 2.03448 -0.00000 -0.00000 -0.00000 -0.00000 2.03448 A27 2.14689 0.00000 -0.00000 -0.00000 -0.00000 2.14689 A28 1.94534 -0.00000 -0.00000 0.00000 -0.00000 1.94534 A29 2.07692 -0.00000 -0.00000 0.00000 0.00000 2.07692 A30 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A31 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A32 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A33 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A34 2.11069 0.00000 0.00000 -0.00000 0.00000 2.11069 A35 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A36 2.08058 -0.00000 -0.00000 0.00000 -0.00000 2.08058 A37 2.01151 -0.00000 -0.00000 -0.00000 -0.00000 2.01151 A38 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 A39 2.18318 0.00000 0.00000 0.00000 0.00000 2.18318 A40 2.16277 0.00000 0.00000 0.00000 0.00000 2.16277 A41 2.06241 -0.00000 0.00000 -0.00000 0.00000 2.06241 A42 2.13298 -0.00000 0.00000 0.00000 0.00000 2.13298 A43 2.07794 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0.00000 0.00000 0.00000 0.00000 -0.01075 D4 3.12639 0.00000 -0.00000 0.00000 0.00000 3.12639 D5 -0.89101 -0.00000 -0.00001 0.00001 0.00000 -0.89101 D6 1.65621 -0.00000 -0.00000 0.00001 0.00000 1.65621 D7 2.87614 -0.00000 -0.00001 0.00001 0.00000 2.87614 D8 -0.00712 -0.00000 -0.00000 -0.00000 -0.00000 -0.00712 D9 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13426 D10 0.00609 0.00000 -0.00000 0.00000 0.00000 0.00609 D11 -3.12890 -0.00000 0.00000 -0.00000 -0.00000 -3.12890 D12 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D13 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D14 0.00512 0.00000 0.00000 0.00000 0.00000 0.00512 D15 -3.13627 -0.00000 0.00000 -0.00000 0.00000 -3.13627 D16 -0.00343 -0.00000 0.00000 -0.00000 0.00000 -0.00343 D17 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D18 -3.13752 -0.00000 -0.00000 0.00000 -0.00000 -3.13752 D19 -0.00220 0.00000 -0.00000 0.00000 0.00000 -0.00220 D20 -0.83899 0.00000 0.00001 -0.00001 -0.00000 -0.83899 D21 -2.99077 0.00000 0.00001 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1.25230 D58 -2.03625 -0.00000 -0.00000 -0.00000 -0.00000 -2.03625 D59 -0.19979 0.00000 -0.00000 0.00000 -0.00000 -0.19979 D60 -2.55438 -0.00000 -0.00000 -0.00000 -0.00000 -2.55438 D61 2.32393 0.00000 0.00000 0.00000 0.00000 2.32393 D62 -0.03066 0.00000 0.00000 0.00000 0.00000 -0.03066 D63 3.13572 -0.00000 -0.00000 -0.00000 -0.00000 3.13572 D64 -0.20761 0.00000 -0.00000 -0.00000 -0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 0.00000 0.00000 -0.02066 D66 2.91919 0.00000 0.00000 0.00000 0.00000 2.91919 D67 -2.82813 -0.00000 0.00000 -0.00000 -0.00000 -2.82813 D68 0.52134 0.00000 0.00000 -0.00000 0.00000 0.52134 D69 0.51100 -0.00000 0.00000 -0.00000 -0.00000 0.51100 D70 -2.42272 -0.00000 0.00000 -0.00000 0.00000 -2.42272 D71 -0.27566 0.00000 -0.00000 0.00000 0.00000 -0.27566 D72 2.64233 -0.00000 -0.00000 -0.00000 -0.00000 2.64233 D73 2.73402 -0.00000 -0.00000 0.00000 -0.00000 2.73402 D74 -0.25440 -0.00000 -0.00000 0.00000 0.00000 -0.25440 D75 -0.12951 0.00000 -0.00000 -0.00000 -0.00000 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-0.00519 0.00000 -0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 -0.00000 0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.521581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606818 5.318279 7.278273 2 9 0 -1.117583 7.949389 3.829999 3 9 0 3.886707 9.618556 3.858113 4 8 0 3.104081 5.630773 4.900757 5 1 0 3.259487 5.388349 3.966184 6 7 0 5.281260 7.428696 0.957495 7 7 0 4.376827 6.028875 2.470982 8 7 0 4.959887 7.077837 3.090274 9 7 0 2.045522 7.545527 8.477219 10 7 0 -0.362067 9.394110 15.463719 11 6 0 4.592463 6.285996 1.193334 12 6 0 5.490421 7.901351 2.173735 13 6 0 4.932932 7.176709 4.541280 14 6 0 3.528681 6.933772 5.059554 15 6 0 2.414500 8.012841 4.918586 16 6 0 1.056032 7.523341 4.579225 17 6 0 0.112349 8.380452 4.146404 18 6 0 0.347021 9.811583 4.260673 19 6 0 1.636161 10.187603 4.203201 20 6 0 2.660908 9.352329 4.356317 21 6 0 3.059341 7.586272 6.291724 22 6 0 2.276061 6.926764 7.357081 23 6 0 0.975918 5.536118 8.857417 24 6 0 1.308879 6.770028 9.345533 25 6 0 0.949583 7.317670 10.667249 26 6 0 0.334657 6.521056 11.642187 27 6 0 -0.006365 7.050520 12.876493 28 6 0 0.270965 8.394679 13.152908 29 6 0 0.890032 9.199503 12.190640 30 6 0 1.225408 8.659671 10.957967 31 6 0 -0.079692 8.948466 14.433019 32 1 0 4.240151 5.626634 0.413497 33 1 0 6.002639 8.815449 2.436793 34 1 0 0.824397 6.471857 4.695384 35 1 0 -0.477001 10.448613 4.576532 36 1 0 3.686047 8.378493 6.689136 37 1 0 0.399298 4.753537 9.328248 38 1 0 0.125977 5.475430 11.443495 39 1 0 -0.481399 6.430864 13.628564 40 1 0 1.103074 10.239284 12.412092 41 1 0 1.704637 9.273152 10.204415 42 1 0 5.314120 8.155693 4.821094 43 1 0 5.575865 6.399881 4.964206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122079 0.000000 3 F 5.948762 5.275399 0.000000 4 O 2.827017 4.934060 4.195477 0.000000 5 H 3.702182 5.073087 4.277819 0.977930 0.000000 6 N 7.609705 7.033320 3.892794 4.849943 4.159662 7 N 5.593562 5.976943 3.879453 2.771674 1.973411 8 N 5.646100 6.184048 2.862961 2.969152 2.552049 9 N 2.567210 5.636044 5.387351 4.192602 5.145539 10 N 9.353632 11.747403 12.360929 11.736825 12.702562 11 C 6.846680 6.505652 4.324939 4.048406 3.204886 12 C 6.914545 6.812579 2.890989 4.276306 3.808559 13 C 4.691260 6.140985 2.742977 2.421536 2.515827 14 C 3.350535 4.912337 2.963057 1.379605 1.912134 15 C 3.671667 3.696574 2.422873 2.479937 2.917024 16 C 3.528529 2.338260 3.594809 2.807080 3.128773 17 C 4.628060 1.341141 3.982687 4.132826 4.346221 18 C 5.557227 2.407968 3.567730 5.048788 5.304166 19 C 5.759101 3.568192 2.346883 4.837983 5.071903 20 C 5.091413 4.064757 1.349692 3.787188 4.027857 21 C 2.868256 4.861959 3.276763 2.400160 3.206098 22 C 1.743937 5.000289 4.699224 2.898057 3.851237 23 C 1.714405 5.956640 7.080398 4.493683 5.400063 24 C 2.543601 6.140010 6.698589 4.927137 5.886535 25 C 3.989321 7.170791 7.764349 6.382783 7.345898 26 C 4.702002 8.073378 9.099636 7.342288 8.292086 27 C 6.078082 9.158702 10.152930 8.677725 9.634428 28 C 6.764620 9.436259 10.048119 9.152252 10.117568 29 C 6.301510 8.688707 8.864913 8.413099 9.369146 30 C 4.985030 7.536713 7.642637 7.028046 7.982735 31 C 8.198352 10.700440 11.314150 10.583360 11.548991 32 H 7.358986 6.765574 5.284481 4.628842 3.693246 33 H 7.415750 7.306753 2.672508 4.961342 4.648541 34 H 2.935002 2.589070 4.469954 2.438556 2.763219 35 H 6.161333 2.685848 4.499675 6.011726 6.319821 36 H 3.746356 5.606573 3.097211 3.329708 4.066619 37 H 2.445289 6.537977 8.108811 5.261945 6.110270 38 H 4.423422 8.101373 9.425848 7.190316 8.107814 39 H 6.776777 9.935921 11.167070 9.469447 10.413580 40 H 7.129246 9.155723 9.016900 9.036734 9.975723 41 H 4.920660 7.095806 6.719842 6.584387 7.511643 42 H 5.275674 6.510887 2.259383 3.356463 3.551138 43 H 4.719968 6.963452 3.799548 2.589454 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618920 6.142592 0.000000 10 N 15.688866 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422440 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431648 1.454621 4.895383 12.339107 14 C 4.488137 2.870348 2.438682 3.775505 11.377075 15 C 4.924406 3.711821 3.270467 3.608102 10.991682 16 C 5.565827 4.207825 4.201849 4.021684 11.134765 17 C 6.147571 5.150022 5.129410 4.815622 11.372519 18 C 6.398113 5.809579 5.488327 5.079289 11.233224 19 C 5.606507 5.273220 4.685766 5.041366 11.463935 20 C 4.703041 4.188581 3.472964 4.541483 11.511495 21 C 5.780636 4.331204 3.757641 2.409539 9.954888 22 C 7.087867 5.393828 5.042954 1.300279 8.874970 23 C 9.193833 7.252278 7.176966 2.307884 7.766437 24 C 9.304452 7.564460 7.249336 1.377683 6.863678 25 C 10.632736 8.976959 8.576166 2.459519 5.388706 26 C 11.809121 10.034560 9.738480 3.740805 4.831559 27 C 13.044711 11.337142 10.974265 4.879434 3.508943 28 C 13.219844 11.685832 11.179297 5.072690 2.596043 29 C 12.190249 10.801962 10.192245 4.226144 3.509796 30 C 10.861614 9.427695 8.851504 2.840425 4.833351 31 C 14.582155 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.332000 14.510173 34 H 5.894996 4.214731 4.477262 4.116575 11.220709 35 H 7.441431 6.893988 6.567408 5.477809 10.938739 36 H 6.024826 4.877572 4.033136 2.565618 9.716584 37 H 10.052837 8.029279 8.069304 3.351046 7.730369 38 H 11.846872 9.943944 9.783185 4.094966 5.635285 39 H 13.955640 12.176026 11.877783 5.845011 3.487529 40 H 12.512571 11.281431 10.571946 4.860840 3.489038 41 H 10.084630 8.801813 8.125704 2.466596 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125109 43 H 4.147166 2.791327 2.085828 5.110488 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647905 4.124066 2.680294 1.557453 0.000000 16 C 5.049913 5.058960 3.892550 2.586948 1.483311 17 C 5.760104 5.748445 4.984270 3.820740 2.455872 18 C 6.313645 5.870167 5.296403 4.363825 2.818296 19 C 5.746439 4.919451 4.477553 3.860361 2.418093 20 C 4.810173 3.856830 3.151131 2.664017 1.473462 21 C 5.480399 4.792417 2.596563 1.471149 1.575846 22 C 6.615745 6.176488 3.879455 2.616818 2.673011 23 C 8.507636 8.405156 6.080997 4.784746 4.870120 24 C 8.801963 8.378536 6.031583 4.829487 4.729148 25 C 10.202451 9.648817 7.308518 6.184284 5.972971 26 C 11.285509 10.869163 8.485098 7.328246 7.194303 27 C 12.578947 12.061823 9.689600 8.579901 8.373466 28 C 12.890047 12.166689 9.868005 8.845866 8.517313 29 C 11.963999 11.098971 8.885350 7.934002 7.524290 30 C 10.598087 9.794289 7.557696 6.563160 6.189221 31 C 14.290103 13.506023 11.229961 10.244081 9.880326 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873779 4.066946 4.436013 34 H 5.147545 5.493081 4.171405 2.767515 2.225507 35 H 7.380575 6.918967 6.322498 5.350972 3.796151 36 H 5.950124 4.885926 2.759038 2.183465 2.210290 37 H 9.279434 9.328200 7.024290 5.724352 5.842022 38 H 11.210367 10.981384 8.581476 7.379692 7.365476 39 H 13.431307 13.001464 10.604244 9.474259 9.314108 40 H 12.396163 11.381507 9.273449 8.418420 7.926508 41 H 9.922813 8.983641 6.847485 5.938806 5.480171 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898657 3.169928 1.093477 2.117804 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626885 2.650190 22 C 3.092064 4.135615 4.650927 4.581431 3.877636 23 C 4.717881 5.570425 6.309133 6.613166 6.136983 24 C 4.832091 5.572799 6.002668 6.183083 5.778281 25 C 6.092428 6.659722 6.901225 7.105760 6.848090 26 C 7.170104 7.726160 8.081737 8.394998 8.155456 27 C 8.378359 8.831606 9.054319 9.368307 9.219874 28 C 8.653532 9.007912 9.004735 9.229063 9.165639 29 C 7.795558 8.123138 7.972069 8.082836 8.033429 30 C 6.481380 6.907550 6.852168 6.937590 6.791334 31 C 10.020884 10.304075 10.217812 10.446473 10.450547 32 H 5.575787 6.209418 6.889922 6.476501 5.649835 33 H 5.543327 6.148781 6.025349 4.906030 3.891012 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385979 4.370386 3.695238 2.727877 37 H 5.536816 6.331537 7.160089 7.571328 7.140298 38 H 7.223375 7.854099 8.393093 8.769669 8.466659 39 H 9.243795 9.698700 9.993644 10.365067 10.216830 40 H 8.290499 8.529853 8.197571 8.226345 8.252821 41 H 5.926659 6.327068 6.120547 6.070871 5.926295 42 H 4.311576 5.250158 5.265750 4.247097 2.947455 43 H 4.673250 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953599 3.764627 2.421892 30 C 5.127311 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307777 7.332213 9.053352 9.470004 10.900774 33 H 5.003436 6.454746 8.788989 8.599175 9.773286 34 H 2.963984 3.065762 4.268616 4.684817 6.032765 35 H 4.862160 5.264430 6.676043 6.282095 6.995340 36 H 1.085500 2.131134 4.486127 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292934 4.840249 2.722845 2.734353 2.162112 39 H 8.228063 6.868843 5.068352 4.654513 3.406394 40 H 6.951572 6.156446 5.896750 4.634855 3.406445 41 H 4.471010 3.733547 4.038670 2.675805 2.146680 42 H 2.751550 4.143827 6.478740 6.199401 7.343637 43 H 3.082649 4.110008 6.087913 6.127006 7.400644 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627513 12.754991 11.378657 33 H 11.051223 12.174170 12.159945 11.019246 9.770189 34 H 6.964219 8.243516 8.690987 7.976417 6.645847 35 H 8.124529 8.980973 8.850555 7.836051 6.842603 36 H 6.262157 7.326718 7.310499 6.225617 4.935253 37 H 2.912493 4.246261 5.282273 5.310435 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602001 9.716915 9.742159 8.658656 7.391399 43 H 8.490016 9.705097 9.958716 9.056283 7.743274 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088236 5.542232 6.116195 0.000000 35 H 9.977907 7.926782 7.016512 4.185971 0.000000 36 H 8.629796 6.874839 4.862093 3.974840 5.106806 37 H 6.624617 9.746140 9.766714 4.959512 7.468640 38 H 4.587105 11.773281 11.261064 6.856943 8.500077 39 H 2.673357 14.056238 13.152366 9.028205 9.903616 40 H 2.673816 13.231934 11.204447 8.591784 7.996027 41 H 4.601124 10.751186 8.889221 6.242716 6.149335 42 H 11.050376 5.193886 2.567922 4.796741 6.233329 43 H 11.319851 4.805309 3.522062 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611036 2.251689 0.000000 39 H 8.325655 4.699125 2.460953 0.000000 40 H 6.548780 6.332363 4.958548 4.300514 0.000000 41 H 4.133229 4.785237 4.295367 4.958039 2.483773 42 H 2.487940 7.486293 8.829317 10.683381 8.927347 43 H 3.234456 6.967937 8.516870 10.571779 9.498310 41 42 43 41 H 0.000000 42 H 6.577023 0.000000 43 H 7.120525 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485616072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000018 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2696 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 -0.000000259 -0.000000745 2 9 -0.000000286 0.000000635 0.000000431 3 9 -0.000000580 0.000001434 0.000000610 4 8 0.000000198 0.000000916 -0.000000846 5 1 0.000000068 0.000001253 -0.000000932 6 7 -0.000000519 0.000002785 -0.000000462 7 7 -0.000000114 0.000002183 -0.000000749 8 7 -0.000000283 0.000001836 -0.000000452 9 7 0.000000217 -0.000000651 0.000000048 10 7 0.000000391 -0.000003609 0.000000858 11 6 -0.000000269 0.000002410 -0.000000641 12 6 -0.000000418 0.000002271 0.000000011 13 6 -0.000000089 0.000001302 -0.000000432 14 6 -0.000000069 0.000000980 -0.000000379 15 6 -0.000000204 0.000000759 0.000000113 16 6 -0.000000248 0.000000733 0.000000035 17 6 -0.000000315 0.000000788 0.000000462 18 6 -0.000000630 0.000000584 0.000001006 19 6 -0.000000713 0.000001062 0.000001017 20 6 -0.000000452 0.000000952 0.000000643 21 6 -0.000000071 0.000000362 -0.000000076 22 6 0.000000090 -0.000000134 -0.000000252 23 6 0.000000430 -0.000000886 -0.000000722 24 6 0.000000339 -0.000001065 -0.000000248 25 6 0.000000357 -0.000001593 -0.000000006 26 6 0.000000614 -0.000002096 -0.000000222 27 6 0.000000551 -0.000002569 -0.000000037 28 6 0.000000378 -0.000002657 0.000000440 29 6 0.000000217 -0.000002199 0.000000741 30 6 0.000000133 -0.000001675 0.000000445 31 6 0.000000473 -0.000003192 0.000000775 32 1 -0.000000238 0.000002771 -0.000000947 33 1 -0.000000583 0.000002334 0.000000133 34 1 -0.000000003 0.000000591 -0.000000292 35 1 -0.000000616 0.000000433 0.000001301 36 1 -0.000000111 0.000000314 0.000000178 37 1 0.000000635 -0.000001180 -0.000000928 38 1 0.000000705 -0.000002028 -0.000000631 39 1 0.000000721 -0.000002944 -0.000000229 40 1 0.000000064 -0.000002241 0.000001090 41 1 0.000000043 -0.000001322 0.000000680 42 1 -0.000000315 0.000001294 -0.000000064 43 1 0.000000056 0.000001318 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003609 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000049 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 22 109 DE= 1.27D-11 DEPred=-1.52D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00250 0.00309 0.00938 0.01071 Eigenvalues --- 0.01276 0.01560 0.01642 0.01700 0.01817 Eigenvalues --- 0.01871 0.01910 0.01968 0.02039 0.02078 Eigenvalues --- 0.02121 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02264 0.02272 0.02357 0.02470 Eigenvalues --- 0.02502 0.02550 0.02598 0.02645 0.03006 Eigenvalues --- 0.03421 0.03579 0.04478 0.05253 0.05691 Eigenvalues --- 0.05951 0.06446 0.06632 0.07428 0.08083 Eigenvalues --- 0.08351 0.09161 0.10337 0.10950 0.12757 Eigenvalues --- 0.13874 0.15233 0.15753 0.15884 0.15982 Eigenvalues --- 0.15987 0.16004 0.16012 0.16029 0.16182 Eigenvalues --- 0.16664 0.17127 0.18216 0.20924 0.21092 Eigenvalues --- 0.22002 0.22560 0.22882 0.23183 0.23794 Eigenvalues --- 0.23916 0.24298 0.24598 0.24920 0.24992 Eigenvalues --- 0.25281 0.25861 0.26387 0.27579 0.28627 Eigenvalues --- 0.29826 0.30345 0.31006 0.31590 0.33195 Eigenvalues --- 0.33246 0.33777 0.34374 0.34863 0.35018 Eigenvalues --- 0.35097 0.35221 0.35312 0.35406 0.35445 Eigenvalues --- 0.35464 0.35503 0.35650 0.35746 0.36001 Eigenvalues --- 0.36103 0.36490 0.37909 0.40563 0.42520 Eigenvalues --- 0.42612 0.43807 0.44750 0.45818 0.46466 Eigenvalues --- 0.46605 0.47798 0.49008 0.49420 0.49671 Eigenvalues --- 0.50917 0.51812 0.52059 0.52487 0.53614 Eigenvalues --- 0.55015 0.56075 0.56993 0.58791 0.62741 Eigenvalues --- 0.65135 0.67149 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.39022075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91630868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 -0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A26 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A27 2.14689 -0.00000 0.00000 0.00000 0.00000 2.14689 A28 1.94534 0.00000 0.00000 0.00000 0.00000 1.94534 A29 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A30 2.10617 0.00000 0.00000 -0.00000 -0.00000 2.10616 A31 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A33 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A35 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A36 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A37 2.01151 0.00000 0.00000 0.00000 0.00000 2.01151 A38 2.06742 -0.00000 0.00000 -0.00000 -0.00000 2.06742 A39 2.18318 -0.00000 0.00000 -0.00000 -0.00000 2.18318 A40 2.16277 -0.00000 0.00000 -0.00000 -0.00000 2.16277 A41 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 0.00000 0.00000 0.00000 0.00000 2.13298 A43 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A44 2.18342 0.00000 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0.00000 0.00000 0.00000 2.45359 D42 -0.06579 0.00000 0.00000 -0.00001 -0.00001 -0.06580 D43 0.07382 -0.00000 0.00000 -0.00000 -0.00000 0.07381 D44 2.66576 -0.00000 0.00000 0.00000 0.00000 2.66576 D45 -2.39256 -0.00000 0.00000 -0.00000 -0.00000 -2.39257 D46 0.19938 -0.00000 0.00000 0.00000 0.00000 0.19938 D47 -2.88043 0.00000 0.00000 -0.00001 -0.00001 -2.88044 D48 0.27584 0.00000 0.00000 -0.00001 -0.00001 0.27583 D49 -0.29176 -0.00000 0.00000 -0.00000 -0.00000 -0.29176 D50 2.86451 -0.00000 0.00000 -0.00000 -0.00000 2.86451 D51 2.28490 -0.00000 0.00000 -0.00001 -0.00001 2.28489 D52 -0.84201 -0.00000 0.00000 -0.00001 -0.00001 -0.84202 D53 0.08207 0.00000 0.00000 0.00001 0.00001 0.08207 D54 3.07670 0.00000 0.00000 0.00001 0.00001 3.07671 D55 -2.46499 -0.00000 0.00000 0.00000 0.00000 -2.46498 D56 0.52965 0.00000 0.00000 0.00000 0.00000 0.52965 D57 1.25230 0.00000 0.00000 0.00001 0.00001 1.25231 D58 -2.03625 0.00000 0.00000 0.00001 0.00001 -2.03624 D59 -0.19979 -0.00000 0.00000 0.00000 0.00000 -0.19979 D60 -2.55438 -0.00000 0.00000 0.00000 0.00000 -2.55438 D61 2.32393 -0.00000 0.00000 -0.00000 -0.00000 2.32393 D62 -0.03066 -0.00000 0.00000 -0.00000 -0.00000 -0.03066 D63 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D64 -0.20761 -0.00000 0.00000 0.00000 0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 -0.00000 -0.00000 -0.02066 D66 2.91919 -0.00000 0.00000 -0.00000 -0.00000 2.91919 D67 -2.82813 -0.00000 0.00000 -0.00000 -0.00000 -2.82813 D68 0.52134 -0.00000 0.00000 -0.00000 -0.00000 0.52134 D69 0.51100 0.00000 0.00000 0.00000 0.00000 0.51100 D70 -2.42272 0.00000 0.00000 -0.00000 -0.00000 -2.42272 D71 -0.27566 -0.00000 0.00000 0.00000 0.00000 -0.27566 D72 2.64233 -0.00000 0.00000 0.00000 0.00000 2.64233 D73 2.73402 0.00000 0.00000 -0.00000 -0.00000 2.73402 D74 -0.25440 -0.00000 0.00000 -0.00000 -0.00000 -0.25440 D75 -0.12951 -0.00000 0.00000 0.00001 0.00001 -0.12950 D76 2.99914 0.00000 0.00000 0.00001 0.00001 2.99915 D77 1.18853 -0.00000 0.00000 0.00000 0.00000 1.18853 D78 -1.96600 0.00000 0.00000 0.00001 0.00001 -1.96599 D79 -2.74432 -0.00000 0.00000 0.00000 0.00000 -2.74431 D80 0.38434 -0.00000 0.00000 0.00001 0.00001 0.38435 D81 0.01034 0.00000 0.00000 0.00000 0.00000 0.01034 D82 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D84 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D85 -3.01461 -0.00000 0.00000 -0.00002 -0.00002 -3.01463 D86 0.12783 -0.00000 0.00000 -0.00002 -0.00002 0.12781 D87 0.13523 -0.00000 0.00000 -0.00002 -0.00002 0.13521 D88 -3.00551 -0.00000 0.00000 -0.00002 -0.00002 -3.00552 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D90 0.01733 0.00000 0.00000 -0.00000 -0.00000 0.01733 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D93 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.185813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606842 5.318269 7.278279 2 9 0 -1.117585 7.949384 3.830031 3 9 0 3.886703 9.618558 3.858113 4 8 0 3.104091 5.630770 4.900756 5 1 0 3.259494 5.388347 3.966182 6 7 0 5.281242 7.428703 0.957485 7 7 0 4.376823 6.028878 2.470975 8 7 0 4.959885 7.077841 3.090265 9 7 0 2.045535 7.545521 8.477221 10 7 0 -0.362100 9.394127 15.463699 11 6 0 4.592450 6.286001 1.193326 12 6 0 5.490409 7.901357 2.173724 13 6 0 4.932938 7.176710 4.541271 14 6 0 3.528690 6.933771 5.059553 15 6 0 2.414507 8.012836 4.918590 16 6 0 1.056037 7.523335 4.579237 17 6 0 0.112349 8.380447 4.146429 18 6 0 0.347019 9.811577 4.260704 19 6 0 1.636159 10.187601 4.203223 20 6 0 2.660908 9.352327 4.356326 21 6 0 3.059355 7.586267 6.291726 22 6 0 2.276078 6.926756 7.357084 23 6 0 0.975935 5.536111 8.857420 24 6 0 1.308890 6.770023 9.345534 25 6 0 0.949587 7.317668 10.667247 26 6 0 0.334637 6.521063 11.642177 27 6 0 -0.006393 7.050531 12.876478 28 6 0 0.270953 8.394686 13.152898 29 6 0 0.890044 9.199502 12.190638 30 6 0 1.225428 8.659666 10.957969 31 6 0 -0.079714 8.948478 14.433004 32 1 0 4.240135 5.626639 0.413490 33 1 0 6.002626 8.815456 2.436779 34 1 0 0.824405 6.471849 4.695392 35 1 0 -0.477001 10.448604 4.576573 36 1 0 3.686060 8.378489 6.689136 37 1 0 0.399316 4.753529 9.328251 38 1 0 0.125942 5.475441 11.443480 39 1 0 -0.481447 6.430882 13.628542 40 1 0 1.103098 10.239280 12.412093 41 1 0 1.704675 9.273140 10.204423 42 1 0 5.314126 8.155694 4.821084 43 1 0 5.575874 6.399882 4.964193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122078 0.000000 3 F 5.948763 5.275399 0.000000 4 O 2.827017 4.934063 4.195478 0.000000 5 H 3.702183 5.073093 4.277821 0.977930 0.000000 6 N 7.609704 7.033322 3.892794 4.849942 4.159661 7 N 5.593561 5.976947 3.879455 2.771673 1.973410 8 N 5.646101 6.184051 2.862963 2.969152 2.552048 9 N 2.567209 5.636027 5.387350 4.192602 5.145539 10 N 9.353633 11.747351 12.360919 11.736826 12.702563 11 C 6.846679 6.505657 4.324940 4.048405 3.204885 12 C 6.914544 6.812581 2.890989 4.276305 3.808558 13 C 4.691260 6.140986 2.742979 2.421536 2.515827 14 C 3.350536 4.912338 2.963058 1.379605 1.912135 15 C 3.671668 3.696574 2.422873 2.479936 2.917024 16 C 3.528531 2.338260 3.594809 2.807080 3.128775 17 C 4.628059 1.341141 3.982687 4.132827 4.346226 18 C 5.557223 2.407968 3.567730 5.048788 5.304170 19 C 5.759099 3.568192 2.346883 4.837984 5.071908 20 C 5.091413 4.064757 1.349692 3.787188 4.027860 21 C 2.868256 4.861957 3.276765 2.400160 3.206098 22 C 1.743937 5.000282 4.699224 2.898057 3.851238 23 C 1.714405 5.956623 7.080396 4.493684 5.400063 24 C 2.543601 6.139987 6.698586 4.927138 5.886536 25 C 3.989321 7.170759 7.764345 6.382784 7.345899 26 C 4.702002 8.073330 9.099631 7.342292 8.292089 27 C 6.078083 9.158651 10.152924 8.677728 9.634430 28 C 6.764620 9.436216 10.048111 9.152254 10.117569 29 C 6.301511 8.688677 8.864905 8.413099 9.369145 30 C 4.985030 7.536690 7.642631 7.028045 7.982734 31 C 8.198352 10.700392 11.314141 10.583362 11.548992 32 H 7.358984 6.765579 5.284483 4.628841 3.693245 33 H 7.415750 7.306753 2.672507 4.961342 4.648540 34 H 2.935006 2.589071 4.469953 2.438556 2.763220 35 H 6.161327 2.685847 4.499675 6.011725 6.319825 36 H 3.746356 5.606570 3.097211 3.329708 4.066619 37 H 2.445289 6.537959 8.108809 5.261946 6.110270 38 H 4.423423 8.101319 9.425844 7.190323 8.107819 39 H 6.776777 9.935861 11.167063 9.469452 10.413584 40 H 7.129246 9.155700 9.016891 9.036732 9.975721 41 H 4.920660 7.095798 6.719837 6.584384 7.511640 42 H 5.275675 6.510888 2.259385 3.356463 3.551138 43 H 4.719968 6.963453 3.799550 2.589454 2.717507 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142594 0.000000 10 N 15.688864 14.233522 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192208 14.598071 13 C 3.609480 2.431647 1.454621 4.895387 12.339116 14 C 4.488135 2.870347 2.438682 3.775506 11.377076 15 C 4.924402 3.711818 3.270465 3.608099 10.991671 16 C 5.565824 4.207824 4.201849 4.021676 11.134743 17 C 6.147572 5.150025 5.129413 4.815607 11.372478 18 C 6.398117 5.809583 5.488331 5.079269 11.233175 19 C 5.606511 5.273225 4.685770 5.041352 11.463898 20 C 4.703041 4.188582 3.472966 4.541476 11.511475 21 C 5.780635 4.331203 3.757642 2.409539 9.954888 22 C 7.087866 5.393828 5.042955 1.300279 8.874970 23 C 9.193832 7.252278 7.176968 2.307883 7.766437 24 C 9.304451 7.564460 7.249338 1.377683 6.863678 25 C 10.632735 8.976959 8.576169 2.459519 5.388706 26 C 11.809122 10.034563 9.738486 3.740806 4.831560 27 C 13.044711 11.337144 10.974271 4.879435 3.508943 28 C 13.219842 11.685833 11.179300 5.072689 2.596043 29 C 12.190246 10.801960 10.192245 4.226142 3.509796 30 C 10.861610 9.427693 8.851503 2.840423 4.833351 31 C 14.582153 13.094843 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182809 33 H 2.152160 3.226364 2.129239 7.332001 14.510177 34 H 5.894991 4.214727 4.477260 4.116571 11.220692 35 H 7.441436 6.893992 6.567411 5.477785 10.938676 36 H 6.024826 4.877572 4.033137 2.565620 9.716587 37 H 10.052835 8.029278 8.069305 3.351046 7.730370 38 H 11.846876 9.943950 9.783195 4.094968 5.635285 39 H 13.955642 12.176030 11.877792 5.845013 3.487529 40 H 12.512565 11.281427 10.571944 4.860838 3.489038 41 H 10.084624 8.801808 8.125699 2.466593 5.652095 42 H 3.931538 3.305283 2.069538 4.941998 12.125119 43 H 4.147167 2.791327 2.085828 5.110494 12.428382 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647902 4.124063 2.680293 1.557452 0.000000 16 C 5.049912 5.058958 3.892550 2.586948 1.483311 17 C 5.760107 5.748446 4.984271 3.820740 2.455871 18 C 6.313651 5.870169 5.296403 4.363823 2.818295 19 C 5.746445 4.919454 4.477554 3.860361 2.418094 20 C 4.810175 3.856830 3.151131 2.664017 1.473461 21 C 5.480398 4.792416 2.596564 1.471149 1.575847 22 C 6.615744 6.176488 3.879456 2.616818 2.673011 23 C 8.507635 8.405157 6.081001 4.784747 4.870117 24 C 8.801962 8.378537 6.031588 4.829488 4.729144 25 C 10.202449 9.648818 7.308524 6.184285 5.972965 26 C 11.285509 10.869167 8.485110 7.328249 7.194294 27 C 12.578947 12.061828 9.689612 8.579905 8.373456 28 C 12.890045 12.166691 9.868013 8.845867 8.517304 29 C 11.963995 11.098969 8.885352 7.934001 7.524284 30 C 10.598084 9.794287 7.557697 6.563158 6.189216 31 C 14.290101 13.506024 11.229969 10.244082 9.880316 32 H 1.080290 3.136232 4.463325 4.878590 5.415051 33 H 3.151653 1.080343 2.873780 4.066945 4.436010 34 H 5.147540 5.493077 4.171405 2.767515 2.225507 35 H 7.380581 6.918969 6.322497 5.350970 3.796150 36 H 5.950125 4.885927 2.759040 2.183465 2.210291 37 H 9.279432 9.328200 7.024294 5.724353 5.842019 38 H 11.210369 10.981392 8.581492 7.379699 7.365467 39 H 13.431308 13.001470 10.604259 9.474264 9.314097 40 H 12.396158 11.381502 9.273448 8.418417 7.926502 41 H 9.922808 8.983635 6.847480 5.938802 5.480170 42 H 4.144538 2.665385 1.087203 2.176637 2.904774 43 H 3.898657 3.169929 1.093477 2.117804 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752498 2.364536 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636259 3.730666 4.053865 3.626882 2.650189 22 C 3.092062 4.135608 4.650917 4.581424 3.877633 23 C 4.717873 5.570410 6.309116 6.613154 6.136977 24 C 4.832080 5.572780 6.002645 6.183066 5.778273 25 C 6.092413 6.659695 6.901193 7.105737 6.848078 26 C 7.170083 7.726122 8.081694 8.394968 8.155441 27 C 8.378336 8.831565 9.054272 9.368273 9.219856 28 C 8.653512 9.007877 9.004692 9.229031 9.165623 29 C 7.795545 8.123113 7.972037 8.082810 8.033416 30 C 6.481371 6.907531 6.852142 6.937569 6.791323 31 C 10.020863 10.304037 10.217765 10.446438 10.450528 32 H 5.575785 6.209421 6.889928 6.476507 5.649837 33 H 5.543324 6.148780 6.025350 4.906031 3.891011 34 H 1.082944 2.109771 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385975 4.370379 3.695232 2.727875 37 H 5.536808 6.331522 7.160071 7.571317 7.140293 38 H 7.223350 7.854057 8.393046 8.769637 8.466644 39 H 9.243768 9.698653 9.993590 10.365029 10.216811 40 H 8.290489 8.529833 8.197544 8.226322 8.252808 41 H 5.926658 6.327061 6.120534 6.070859 5.926288 42 H 4.311577 5.250158 5.265750 4.247098 2.947456 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307777 7.332211 9.053350 9.470001 10.900771 33 H 5.003436 6.454746 8.788991 8.599177 9.773289 34 H 2.963985 3.065763 4.268611 4.684811 6.032755 35 H 4.862154 5.264418 6.676022 6.282066 6.995300 36 H 1.085500 2.131134 4.486128 3.910824 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292938 4.840251 2.722844 2.734354 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038671 2.675805 2.146679 42 H 2.751551 4.143830 6.478744 6.199407 7.343645 43 H 3.082649 4.110010 6.087919 6.127014 7.400655 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627509 12.754986 11.378653 33 H 11.051230 12.174177 12.159948 11.019245 9.770187 34 H 6.964202 8.243498 8.690973 7.976409 6.645843 35 H 8.124474 8.980913 8.850501 7.836010 6.842571 36 H 6.262162 7.326724 7.310502 6.225616 4.935251 37 H 2.912492 4.246261 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602014 9.716928 9.742168 8.658659 7.391401 43 H 8.490037 9.705118 9.958731 9.056290 7.743278 31 32 33 34 35 31 C 0.000000 32 H 15.041359 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088221 5.542226 6.116191 0.000000 35 H 9.977848 7.926789 7.016513 4.185971 0.000000 36 H 8.629799 6.874839 4.862094 3.974841 5.106797 37 H 6.624618 9.746136 9.766715 4.959507 7.468618 38 H 4.587105 11.773280 11.261074 6.856922 8.500018 39 H 2.673357 14.056235 13.152375 9.028184 9.903548 40 H 2.673816 13.231928 11.204443 8.591780 7.995993 41 H 4.601124 10.751181 8.889215 6.242718 6.149319 42 H 11.050386 5.193886 2.567922 4.796741 6.233328 43 H 11.319868 4.805310 3.522064 4.759610 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611045 2.251685 0.000000 39 H 8.325662 4.699124 2.460952 0.000000 40 H 6.548776 6.332365 4.958548 4.300514 0.000000 41 H 4.133223 4.785240 4.295367 4.958039 2.483773 42 H 2.487942 7.486297 8.829335 10.683397 8.927347 43 H 3.234457 6.967944 8.516896 10.571805 9.498312 41 42 43 41 H 0.000000 42 H 6.577018 0.000000 43 H 7.120520 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492397617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000030 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2895 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000000207 -0.000000912 2 9 -0.000000355 0.000000635 0.000000367 3 9 -0.000000623 0.000001402 0.000000646 4 8 0.000000295 0.000000862 -0.000000824 5 1 0.000000037 0.000001367 -0.000000875 6 7 -0.000000415 0.000002758 -0.000000264 7 7 -0.000000017 0.000001812 -0.000000803 8 7 -0.000000499 0.000002029 -0.000000421 9 7 0.000000102 -0.000000574 -0.000000051 10 7 0.000000545 -0.000003657 0.000000943 11 6 -0.000000333 0.000002717 -0.000000645 12 6 -0.000000326 0.000002208 -0.000000350 13 6 -0.000000111 0.000001332 -0.000000328 14 6 -0.000000137 0.000000583 -0.000000373 15 6 -0.000000191 0.000001074 0.000000451 16 6 -0.000000138 0.000000667 0.000000123 17 6 -0.000000379 0.000000463 0.000000476 18 6 -0.000000503 0.000001022 0.000000926 19 6 -0.000000577 0.000000688 0.000001012 20 6 -0.000000525 0.000001111 0.000000529 21 6 -0.000000017 0.000000431 -0.000000323 22 6 0.000000137 -0.000000168 -0.000000185 23 6 0.000000549 -0.000000939 -0.000000678 24 6 0.000000341 -0.000001040 -0.000000197 25 6 0.000000321 -0.000001608 -0.000000001 26 6 0.000000625 -0.000002087 -0.000000310 27 6 0.000000580 -0.000002727 -0.000000018 28 6 0.000000470 -0.000002674 0.000000419 29 6 0.000000238 -0.000002096 0.000000580 30 6 0.000000105 -0.000001689 0.000000453 31 6 0.000000218 -0.000003087 0.000000818 32 1 -0.000000208 0.000002763 -0.000000869 33 1 -0.000000593 0.000002294 0.000000162 34 1 -0.000000027 0.000000661 -0.000000302 35 1 -0.000000714 0.000000456 0.000001299 36 1 -0.000000143 0.000000290 0.000000204 37 1 0.000000675 -0.000001182 -0.000000899 38 1 0.000000772 -0.000002023 -0.000000599 39 1 0.000000777 -0.000002956 -0.000000170 40 1 0.000000028 -0.000002230 0.000001107 41 1 -0.000000014 -0.000001314 0.000000672 42 1 -0.000000342 0.000001329 -0.000000055 43 1 0.000000089 0.000001302 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003657 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000075 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 22 110 DE= 0.00D+00 DEPred=-7.19D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00214 0.00265 0.00394 0.00928 0.01060 Eigenvalues --- 0.01296 0.01561 0.01640 0.01701 0.01819 Eigenvalues --- 0.01868 0.01906 0.01972 0.02044 0.02078 Eigenvalues --- 0.02120 0.02145 0.02156 0.02184 0.02198 Eigenvalues --- 0.02210 0.02265 0.02273 0.02353 0.02487 Eigenvalues --- 0.02502 0.02551 0.02600 0.02649 0.03031 Eigenvalues --- 0.03525 0.03661 0.04525 0.05267 0.05690 Eigenvalues --- 0.05956 0.06438 0.06633 0.07374 0.08090 Eigenvalues --- 0.08354 0.09155 0.10297 0.11016 0.12782 Eigenvalues --- 0.13837 0.15251 0.15742 0.15887 0.15985 Eigenvalues --- 0.15987 0.16004 0.16012 0.16027 0.16181 Eigenvalues --- 0.16689 0.17164 0.18241 0.20914 0.21069 Eigenvalues --- 0.22002 0.22563 0.22900 0.23218 0.23782 Eigenvalues --- 0.23931 0.24276 0.24580 0.24924 0.24993 Eigenvalues --- 0.25277 0.25861 0.26387 0.27600 0.28628 Eigenvalues --- 0.29813 0.30450 0.30986 0.31579 0.33194 Eigenvalues --- 0.33283 0.33897 0.34364 0.34865 0.35025 Eigenvalues --- 0.35126 0.35223 0.35318 0.35406 0.35446 Eigenvalues --- 0.35464 0.35510 0.35680 0.35749 0.36032 Eigenvalues --- 0.36108 0.36498 0.37944 0.40524 0.42518 Eigenvalues --- 0.42585 0.43845 0.44961 0.45827 0.46464 Eigenvalues --- 0.46607 0.47786 0.48954 0.49266 0.49715 Eigenvalues --- 0.50951 0.51731 0.52054 0.52477 0.53593 Eigenvalues --- 0.55025 0.56061 0.57031 0.58800 0.62723 Eigenvalues --- 0.65140 0.67196 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.15503714D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14466943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A26 2.03448 0.00000 0.00000 -0.00000 -0.00000 2.03447 A27 2.14689 0.00000 0.00000 -0.00000 -0.00000 2.14689 A28 1.94534 -0.00000 0.00000 -0.00000 -0.00000 1.94534 A29 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 A30 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A31 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A32 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A34 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A35 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A36 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A37 2.01151 -0.00000 0.00000 -0.00000 -0.00000 2.01150 A38 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 A39 2.18318 0.00000 0.00000 0.00000 0.00000 2.18318 A40 2.16277 0.00000 0.00000 0.00000 0.00000 2.16277 A41 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 A42 2.13298 -0.00000 0.00000 -0.00000 -0.00000 2.13298 A43 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A44 2.18342 -0.00000 0.00000 -0.00000 -0.00000 2.18342 A45 2.03325 0.00000 0.00000 -0.00000 -0.00000 2.03325 A46 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A47 1.93661 -0.00000 0.00000 0.00000 0.00000 1.93661 A48 1.94746 -0.00000 0.00000 -0.00000 -0.00000 1.94746 A49 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A50 2.19259 -0.00000 0.00000 -0.00000 -0.00000 2.19259 A51 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A52 1.93230 0.00000 0.00000 -0.00000 -0.00000 1.93230 A53 2.10124 0.00000 0.00000 0.00000 0.00000 2.10125 A54 2.24963 -0.00000 0.00000 -0.00000 -0.00000 2.24963 A55 1.99649 0.00000 0.00000 0.00000 0.00000 1.99649 A56 2.07829 0.00000 0.00000 0.00000 0.00000 2.07829 A57 2.20838 -0.00000 0.00000 -0.00000 -0.00000 2.20838 A58 2.11680 -0.00000 0.00000 -0.00000 -0.00000 2.11680 A59 2.08720 0.00000 0.00000 -0.00000 -0.00000 2.08720 A60 2.07918 0.00000 0.00000 0.00000 0.00000 2.07919 A61 2.10664 0.00000 0.00000 -0.00000 -0.00000 2.10664 A62 2.10027 -0.00000 0.00000 -0.00000 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0.00001 -2.56143 D41 2.45359 0.00000 0.00000 0.00000 0.00000 2.45359 D42 -0.06580 0.00000 0.00000 0.00001 0.00001 -0.06579 D43 0.07381 0.00000 0.00000 0.00000 0.00000 0.07382 D44 2.66576 -0.00000 0.00000 -0.00000 -0.00000 2.66576 D45 -2.39257 0.00000 0.00000 0.00000 0.00000 -2.39257 D46 0.19938 -0.00000 0.00000 -0.00001 -0.00001 0.19938 D47 -2.88044 0.00000 0.00000 0.00001 0.00001 -2.88043 D48 0.27583 0.00000 0.00000 0.00001 0.00001 0.27584 D49 -0.29176 0.00000 0.00000 0.00000 0.00000 -0.29176 D50 2.86451 -0.00000 0.00000 -0.00000 -0.00000 2.86451 D51 2.28489 0.00000 0.00000 0.00001 0.00001 2.28490 D52 -0.84202 0.00000 0.00000 0.00001 0.00001 -0.84201 D53 0.08207 -0.00000 0.00000 -0.00001 -0.00001 0.08207 D54 3.07671 -0.00000 0.00000 -0.00001 -0.00001 3.07670 D55 -2.46498 0.00000 0.00000 0.00000 0.00000 -2.46498 D56 0.52965 -0.00000 0.00000 -0.00000 -0.00000 0.52965 D57 1.25231 -0.00000 0.00000 -0.00001 -0.00001 1.25230 D58 -2.03624 -0.00000 0.00000 -0.00001 -0.00001 -2.03625 D59 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0.00000 -0.00002 -0.00002 1.18852 D78 -1.96599 -0.00000 0.00000 -0.00002 -0.00002 -1.96601 D79 -2.74431 0.00000 0.00000 -0.00001 -0.00001 -2.74432 D80 0.38435 -0.00000 0.00000 -0.00001 -0.00001 0.38433 D81 0.01034 -0.00000 0.00000 0.00000 0.00000 0.01034 D82 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D83 -3.12632 -0.00000 0.00000 0.00000 0.00000 -3.12632 D84 0.00735 0.00000 0.00000 0.00001 0.00001 0.00736 D85 -3.01463 0.00000 0.00000 0.00004 0.00004 -3.01459 D86 0.12781 0.00000 0.00000 0.00004 0.00004 0.12786 D87 0.13521 0.00000 0.00000 0.00004 0.00004 0.13526 D88 -3.00552 0.00000 0.00000 0.00004 0.00004 -3.00548 D89 -3.13349 -0.00000 0.00000 -0.00000 -0.00000 -3.13349 D90 0.01733 -0.00000 0.00000 0.00000 0.00000 0.01733 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00001 0.00001 -3.12511 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.910577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606792 5.318290 7.278264 2 9 0 -1.117583 7.949388 3.829980 3 9 0 3.886706 9.618555 3.858108 4 8 0 3.104077 5.630774 4.900758 5 1 0 3.259481 5.388351 3.966184 6 7 0 5.281281 7.428688 0.957503 7 7 0 4.376828 6.028877 2.470986 8 7 0 4.959890 7.077837 3.090280 9 7 0 2.045516 7.545529 8.477219 10 7 0 -0.362040 9.394098 15.463735 11 6 0 4.592475 6.285993 1.193340 12 6 0 5.490436 7.901345 2.173744 13 6 0 4.932928 7.176711 4.541287 14 6 0 3.528676 6.933773 5.059555 15 6 0 2.414496 8.012843 4.918582 16 6 0 1.056029 7.523342 4.579217 17 6 0 0.112347 8.380452 4.146390 18 6 0 0.347019 9.811583 4.260656 19 6 0 1.636160 10.187603 4.203189 20 6 0 2.660906 9.352329 4.356310 21 6 0 3.059332 7.586275 6.291723 22 6 0 2.276048 6.926768 7.357078 23 6 0 0.975895 5.536128 8.857409 24 6 0 1.308868 6.770032 9.345530 25 6 0 0.949579 7.317671 10.667250 26 6 0 0.334673 6.521051 11.642195 27 6 0 -0.006342 7.050512 12.876504 28 6 0 0.270976 8.394673 13.152916 29 6 0 0.890025 9.199504 12.190641 30 6 0 1.225394 8.659676 10.957964 31 6 0 -0.079672 8.948457 14.433031 32 1 0 4.240165 5.626631 0.413502 33 1 0 6.002657 8.815440 2.436803 34 1 0 0.824394 6.471858 4.695377 35 1 0 -0.477005 10.448614 4.576511 36 1 0 3.686039 8.378495 6.689137 37 1 0 0.399266 4.753551 9.328237 38 1 0 0.126004 5.475422 11.443506 39 1 0 -0.481362 6.430851 13.628581 40 1 0 1.103059 10.239287 12.412091 41 1 0 1.704609 9.273160 10.204407 42 1 0 5.314113 8.155697 4.821099 43 1 0 5.575862 6.399886 4.964217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827020 4.934060 4.195477 0.000000 5 H 3.702183 5.073080 4.277817 0.977930 0.000000 6 N 7.609709 7.033328 3.892796 4.849946 4.159665 7 N 5.593563 5.976937 3.879448 2.771673 1.973412 8 N 5.646103 6.184047 2.862958 2.969152 2.552051 9 N 2.567210 5.636057 5.387356 4.192602 5.145538 10 N 9.353632 11.747438 12.360938 11.736824 12.702562 11 C 6.846682 6.505653 4.324936 4.048406 3.204887 12 C 6.914549 6.812587 2.890993 4.276308 3.808562 13 C 4.691264 6.140983 2.742976 2.421537 2.515830 14 C 3.350536 4.912336 2.963058 1.379605 1.912134 15 C 3.671662 3.696575 2.422874 2.479938 2.917023 16 C 3.528519 2.338260 3.594809 2.807081 3.128769 17 C 4.628049 1.341141 3.982686 4.132825 4.346216 18 C 5.557217 2.407968 3.567730 5.048788 5.304162 19 C 5.759093 3.568191 2.346882 4.837982 5.071899 20 C 5.091409 4.064757 1.349692 3.787188 4.027854 21 C 2.868256 4.861960 3.276766 2.400161 3.206098 22 C 1.743937 5.000291 4.699226 2.898058 3.851237 23 C 1.714405 5.956637 7.080399 4.493685 5.400063 24 C 2.543601 6.140020 6.698592 4.927138 5.886536 25 C 3.989321 7.170809 7.764355 6.382783 7.345898 26 C 4.702002 8.073407 9.099642 7.342286 8.292084 27 C 6.078082 9.158735 10.152938 8.677723 9.634427 28 C 6.764619 9.436287 10.048127 9.152252 10.117568 29 C 6.301510 8.688725 8.864920 8.413100 9.369146 30 C 4.985029 7.536724 7.642643 7.028047 7.982736 31 C 8.198352 10.700472 11.314159 10.583360 11.548991 32 H 7.358987 6.765573 5.284477 4.628843 3.693247 33 H 7.415755 7.306764 2.672517 4.961344 4.648544 34 H 2.934991 2.589069 4.469953 2.438556 2.763215 35 H 6.161323 2.685848 4.499675 6.011727 6.319816 36 H 3.746357 5.606576 3.097215 3.329707 4.066618 37 H 2.445289 6.537969 8.108811 5.261948 6.110271 38 H 4.423422 8.101407 9.425853 7.190313 8.107811 39 H 6.776777 9.935961 11.167077 9.469445 10.413579 40 H 7.129245 9.155738 9.016908 9.036736 9.975725 41 H 4.920659 7.095806 6.719848 6.584389 7.511644 42 H 5.275676 6.510882 2.259379 3.356462 3.551140 43 H 4.719977 6.963452 3.799547 2.589457 2.717517 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187182 6.618918 6.142591 0.000000 10 N 15.688870 14.233520 13.667127 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422442 12 C 1.321511 2.198775 1.341523 7.192210 14.598069 13 C 3.609480 2.431648 1.454621 4.895380 12.339099 14 C 4.488139 2.870346 2.438682 3.775505 11.377074 15 C 4.924413 3.711818 3.270467 3.608105 10.991690 16 C 5.565835 4.207822 4.201849 4.021691 11.134782 17 C 6.147579 5.150017 5.129410 4.815633 11.372547 18 C 6.398121 5.809574 5.488327 5.079301 11.233255 19 C 5.606513 5.273214 4.685765 5.041375 11.463959 20 C 4.703046 4.188576 3.472963 4.541489 11.511508 21 C 5.780639 4.331202 3.757641 2.409539 9.954888 22 C 7.087870 5.393828 5.042955 1.300279 8.874971 23 C 9.193837 7.252278 7.176967 2.307884 7.766437 24 C 9.304455 7.564459 7.249335 1.377683 6.863678 25 C 10.632740 8.976958 8.576164 2.459519 5.388706 26 C 11.809123 10.034557 9.738475 3.740804 4.831560 27 C 13.044714 11.337139 10.974260 4.879433 3.508943 28 C 13.219848 11.685830 11.179294 5.072690 2.596043 29 C 12.190254 10.801961 10.192244 4.226144 3.509797 30 C 10.861619 9.427695 8.851504 2.840426 4.833351 31 C 14.582159 13.094841 12.552067 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182818 33 H 2.152160 3.226364 2.129239 7.332002 14.510174 34 H 5.895004 4.214728 4.477262 4.116581 11.220723 35 H 7.441440 6.893983 6.567407 5.477822 10.938777 36 H 6.024828 4.877570 4.033135 2.565616 9.716581 37 H 10.052841 8.029280 8.069306 3.351046 7.730368 38 H 11.846872 9.943939 9.783178 4.094964 5.635286 39 H 13.955642 12.176022 11.877777 5.845010 3.487529 40 H 12.512577 11.281431 10.571947 4.860841 3.489038 41 H 10.084636 8.801814 8.125706 2.466598 5.652096 42 H 3.931538 3.305283 2.069538 4.941988 12.125099 43 H 4.147164 2.791331 2.085828 5.110482 12.428349 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061885 3.621133 1.516426 0.000000 15 C 4.647907 4.124073 2.680293 1.557453 0.000000 16 C 5.049916 5.058967 3.892549 2.586947 1.483312 17 C 5.760105 5.748453 4.984269 3.820739 2.455872 18 C 6.313646 5.870175 5.296402 4.363825 2.818296 19 C 5.746438 4.919458 4.477551 3.860361 2.418093 20 C 4.810173 3.856837 3.151129 2.664017 1.473462 21 C 5.480399 4.792420 2.596562 1.471149 1.575845 22 C 6.615746 6.176491 3.879454 2.616818 2.673011 23 C 8.507639 8.405160 6.080998 4.784746 4.870118 24 C 8.801965 8.378538 6.031580 4.829487 4.729150 25 C 10.202453 9.648819 7.308514 6.184284 5.972975 26 C 11.285509 10.869162 8.485090 7.328243 7.194309 27 C 12.578948 12.061822 9.689591 8.579899 8.373473 28 C 12.890049 12.166690 9.867998 8.845865 8.517319 29 C 11.964001 11.098974 8.885347 7.934003 7.524295 30 C 10.598090 9.794293 7.557695 6.563161 6.189224 31 C 14.290105 13.506023 11.229954 10.244080 9.880333 32 H 1.080290 3.136232 4.463326 4.878591 5.415056 33 H 3.151653 1.080343 2.873778 4.066950 4.436021 34 H 5.147548 5.493088 4.171405 2.767514 2.225507 35 H 7.380575 6.918975 6.322497 5.350973 3.796152 36 H 5.950124 4.885928 2.759036 2.183465 2.210291 37 H 9.279437 9.328204 7.024293 5.724353 5.842020 38 H 11.210366 10.981381 8.581465 7.379688 7.365482 39 H 13.431308 13.001462 10.604233 9.474256 9.314116 40 H 12.396167 11.381511 9.273448 8.418422 7.926512 41 H 9.922816 8.983647 6.847487 5.938809 5.480172 42 H 4.144537 2.665384 1.087203 2.176636 2.904769 43 H 3.898659 3.169924 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730669 4.053871 3.626886 2.650191 22 C 3.092064 4.135616 4.650929 4.581432 3.877637 23 C 4.717878 5.570422 6.309131 6.613164 6.136982 24 C 4.832095 5.572807 6.002677 6.183089 5.778285 25 C 6.092436 6.659736 6.901241 7.105772 6.848098 26 C 7.170119 7.726183 8.081762 8.395016 8.155466 27 C 8.378375 8.831632 9.054347 9.368327 9.219885 28 C 8.653545 9.007934 9.004760 9.229081 9.165650 29 C 7.795566 8.123153 7.972086 8.082849 8.033438 30 C 6.481385 6.907560 6.852180 6.937599 6.791340 31 C 10.020899 10.304101 10.217840 10.446494 10.450559 32 H 5.575789 6.209417 6.889921 6.476499 5.649834 33 H 5.543336 6.148792 6.025362 4.906042 3.891022 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385982 4.370391 3.695242 2.727880 37 H 5.536811 6.331530 7.160083 7.571324 7.140296 38 H 7.223392 7.854126 8.393120 8.769687 8.466669 39 H 9.243814 9.698731 9.993676 10.365090 10.216843 40 H 8.290506 8.529865 8.197586 8.226357 8.252829 41 H 5.926659 6.327069 6.120549 6.070874 5.926298 42 H 4.311572 5.250153 5.265746 4.247092 2.947450 43 H 4.673251 5.868686 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098035 4.721840 3.022627 2.507133 1.401153 27 C 7.283182 5.974000 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488886 5.518127 4.953598 3.764627 2.421892 30 C 5.127312 4.131976 3.772417 2.485491 1.400559 31 C 8.831183 7.726950 6.621614 5.705808 4.230830 32 H 6.307778 7.332214 9.053354 9.470006 10.900777 33 H 5.003440 6.454750 8.788993 8.599178 9.773288 34 H 2.963983 3.065762 4.268613 4.684821 6.032772 35 H 4.862161 5.264432 6.676041 6.282105 6.995359 36 H 1.085500 2.131133 4.486127 3.910821 4.943576 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292931 4.840247 2.722847 2.734353 2.162112 39 H 8.228062 6.868842 5.068353 4.654512 3.406394 40 H 6.951574 6.156447 5.896748 4.634855 3.406445 41 H 4.471013 3.733548 4.038668 2.675805 2.146679 42 H 2.751547 4.143825 6.478740 6.199398 7.343632 43 H 3.082648 4.110007 6.087916 6.127002 7.400636 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922098 13.243364 13.627516 12.754994 11.378660 33 H 11.051222 12.174169 12.159945 11.019249 9.770194 34 H 6.964232 8.243531 8.690999 7.976424 6.645852 35 H 8.124559 8.981008 8.850586 7.836072 6.842617 36 H 6.262151 7.326713 7.310496 6.225616 4.935253 37 H 2.912495 4.246262 5.282272 5.310433 4.312343 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874073 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601991 9.716904 9.742151 8.658651 7.391396 43 H 8.490003 9.705081 9.958704 9.056276 7.743270 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088250 5.542234 6.116203 0.000000 35 H 9.977942 7.926781 7.016524 4.185971 0.000000 36 H 8.629793 6.874839 4.862096 3.974840 5.106810 37 H 6.624616 9.746142 9.766719 4.959507 7.468634 38 H 4.587105 11.773283 11.261059 6.856958 8.500110 39 H 2.673357 14.056241 13.152362 9.028223 9.903656 40 H 2.673816 13.231938 11.204453 8.591790 7.996045 41 H 4.601125 10.751188 8.889229 6.242715 6.149337 42 H 11.050367 5.193886 2.567921 4.796738 6.233324 43 H 11.319838 4.805312 3.522056 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611029 2.251695 0.000000 39 H 8.325649 4.699127 2.460953 0.000000 40 H 6.548781 6.332359 4.958549 4.300514 0.000000 41 H 4.133233 4.785233 4.295367 4.958039 2.483774 42 H 2.487937 7.486295 8.829304 10.683368 8.927345 43 H 3.234451 6.967944 8.516852 10.571761 9.498305 41 42 43 41 H 0.000000 42 H 6.577024 0.000000 43 H 7.120527 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267952 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5482183338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000054 0.000033 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3270 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3025 2938. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000000250 -0.000000776 2 9 -0.000000309 0.000000612 0.000000433 3 9 -0.000000563 0.000001430 0.000000620 4 8 0.000000025 0.000000919 -0.000000793 5 1 0.000000165 0.000001237 -0.000000941 6 7 -0.000000577 0.000002758 -0.000000417 7 7 -0.000000152 0.000002134 -0.000000687 8 7 -0.000000153 0.000001750 -0.000000487 9 7 0.000000147 -0.000000607 0.000000048 10 7 0.000000377 -0.000003603 0.000000846 11 6 -0.000000173 0.000002487 -0.000000714 12 6 -0.000000491 0.000002350 -0.000000030 13 6 -0.000000150 0.000001317 -0.000000410 14 6 0.000000062 0.000001116 -0.000000371 15 6 -0.000000306 0.000000640 -0.000000096 16 6 -0.000000192 0.000000701 0.000000037 17 6 -0.000000336 0.000000976 0.000000468 18 6 -0.000000687 0.000000417 0.000001030 19 6 -0.000000672 0.000001124 0.000001025 20 6 -0.000000464 0.000000961 0.000000689 21 6 -0.000000080 0.000000324 0.000000132 22 6 0.000000164 -0.000000170 -0.000000308 23 6 0.000000449 -0.000000923 -0.000000641 24 6 0.000000374 -0.000001042 -0.000000275 25 6 0.000000384 -0.000001596 0.000000005 26 6 0.000000539 -0.000002068 -0.000000215 27 6 0.000000583 -0.000002620 -0.000000047 28 6 0.000000379 -0.000002661 0.000000434 29 6 0.000000192 -0.000002192 0.000000730 30 6 0.000000216 -0.000001676 0.000000474 31 6 0.000000484 -0.000003190 0.000000769 32 1 -0.000000246 0.000002788 -0.000000931 33 1 -0.000000569 0.000002300 0.000000105 34 1 -0.000000002 0.000000590 -0.000000309 35 1 -0.000000604 0.000000457 0.000001290 36 1 -0.000000172 0.000000362 0.000000129 37 1 0.000000656 -0.000001198 -0.000000947 38 1 0.000000693 -0.000002022 -0.000000630 39 1 0.000000730 -0.000002944 -0.000000223 40 1 0.000000050 -0.000002229 0.000001088 41 1 0.000000015 -0.000001313 0.000000690 42 1 -0.000000216 0.000001268 -0.000000051 43 1 -0.000000026 0.000001287 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 22 111 DE= 1.82D-12 DEPred=-2.91D-11 R=-6.25D-02 Trust test=-6.25D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00213 0.00265 0.00323 0.00940 0.01077 Eigenvalues --- 0.01299 0.01567 0.01645 0.01704 0.01818 Eigenvalues --- 0.01873 0.01911 0.01971 0.02040 0.02079 Eigenvalues --- 0.02121 0.02145 0.02156 0.02184 0.02198 Eigenvalues --- 0.02210 0.02264 0.02273 0.02357 0.02483 Eigenvalues --- 0.02502 0.02550 0.02599 0.02647 0.03025 Eigenvalues --- 0.03454 0.03588 0.04483 0.05237 0.05694 Eigenvalues --- 0.05957 0.06450 0.06654 0.07417 0.08084 Eigenvalues --- 0.08355 0.09163 0.10331 0.11081 0.12793 Eigenvalues --- 0.13899 0.15234 0.15755 0.15889 0.15985 Eigenvalues --- 0.15991 0.16004 0.16012 0.16029 0.16179 Eigenvalues --- 0.16672 0.17181 0.18241 0.20919 0.21104 Eigenvalues --- 0.22004 0.22580 0.22900 0.23198 0.23800 Eigenvalues --- 0.23920 0.24300 0.24581 0.24929 0.24991 Eigenvalues --- 0.25279 0.25872 0.26412 0.27580 0.28632 Eigenvalues --- 0.29811 0.30353 0.31068 0.31597 0.33203 Eigenvalues --- 0.33234 0.33773 0.34378 0.34866 0.35020 Eigenvalues --- 0.35109 0.35223 0.35312 0.35407 0.35445 Eigenvalues --- 0.35466 0.35503 0.35630 0.35744 0.35996 Eigenvalues --- 0.36103 0.36494 0.37974 0.40572 0.42519 Eigenvalues --- 0.42574 0.43847 0.44921 0.45830 0.46474 Eigenvalues --- 0.46666 0.47799 0.49001 0.49505 0.49613 Eigenvalues --- 0.50911 0.51837 0.52070 0.52487 0.53617 Eigenvalues --- 0.55029 0.56069 0.57022 0.58798 0.62763 Eigenvalues --- 0.65149 0.67129 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.73448721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13060826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A26 2.03447 0.00000 0.00000 0.00000 0.00000 2.03448 A27 2.14689 -0.00000 0.00000 0.00000 0.00000 2.14689 A28 1.94534 0.00000 0.00000 0.00000 0.00000 1.94534 A29 2.07692 0.00000 0.00000 -0.00000 -0.00000 2.07692 A30 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A31 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A33 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A35 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A36 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A37 2.01150 0.00000 0.00000 0.00000 0.00000 2.01151 A38 2.06742 0.00000 0.00000 -0.00000 -0.00000 2.06742 A39 2.18318 -0.00000 0.00000 -0.00000 -0.00000 2.18318 A40 2.16277 -0.00000 0.00000 -0.00000 -0.00000 2.16277 A41 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 0.00000 0.00000 0.00000 0.00000 2.13298 A43 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A44 2.18342 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2.10027 A63 2.07624 -0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 -0.00000 0.00000 0.00000 0.00000 2.08744 A65 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A66 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A67 2.09927 0.00000 0.00000 -0.00000 -0.00000 2.09927 A68 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A69 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A70 2.08802 -0.00000 0.00000 0.00000 0.00000 2.08802 A71 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A72 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A73 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A74 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A75 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A76 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00951 0.00000 0.00000 0.00000 0.00000 0.00951 D2 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D3 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D4 3.12639 -0.00000 0.00000 0.00000 0.00000 3.12639 D5 -0.89101 0.00000 0.00000 0.00001 0.00001 -0.89101 D6 1.65621 0.00000 0.00000 0.00000 0.00000 1.65621 D7 2.87613 0.00000 0.00000 0.00001 0.00001 2.87614 D8 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D9 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D10 0.00609 -0.00000 0.00000 0.00000 0.00000 0.00609 D11 -3.12890 -0.00000 0.00000 -0.00000 -0.00000 -3.12890 D12 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 D13 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D14 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00512 D15 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D16 -0.00343 0.00000 0.00000 -0.00000 -0.00000 -0.00343 D17 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D18 -3.13753 0.00000 0.00000 0.00000 0.00000 -3.13752 D19 -0.00221 0.00000 0.00000 0.00001 0.00001 -0.00220 D20 -0.83899 0.00000 0.00000 -0.00001 -0.00001 -0.83899 D21 -2.99076 0.00000 0.00000 -0.00001 -0.00001 -2.99077 D22 1.21510 -0.00000 0.00000 -0.00001 -0.00001 1.21509 D23 2.29444 -0.00000 0.00000 -0.00001 -0.00001 2.29443 D24 0.14267 -0.00000 0.00000 -0.00001 -0.00001 0.14265 D25 -1.93466 -0.00000 0.00000 -0.00001 -0.00001 -1.93468 D26 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D27 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D28 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D29 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13756 D30 1.20094 0.00000 0.00000 0.00000 0.00000 1.20095 D31 -1.30457 0.00000 0.00000 0.00001 0.00001 -1.30457 D32 -2.60805 0.00000 0.00000 0.00000 0.00000 -2.60805 D33 -2.97425 -0.00000 0.00000 0.00000 0.00000 -2.97424 D34 0.80343 0.00000 0.00000 0.00001 0.00001 0.80343 D35 -0.50005 -0.00000 0.00000 0.00000 0.00000 -0.50005 D36 -0.87132 0.00000 0.00000 0.00000 0.00000 -0.87132 D37 2.90635 0.00000 0.00000 0.00001 0.00001 2.90636 D38 1.60287 0.00000 0.00000 0.00000 0.00000 1.60288 D39 -0.04205 -0.00000 0.00000 0.00000 0.00000 -0.04205 D40 -2.56143 -0.00000 0.00000 -0.00001 -0.00001 -2.56144 D41 2.45359 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0.00000 0.00000 -0.19979 D60 -2.55438 0.00000 0.00000 0.00000 0.00000 -2.55438 D61 2.32393 -0.00000 0.00000 -0.00000 -0.00000 2.32393 D62 -0.03066 -0.00000 0.00000 -0.00000 -0.00000 -0.03066 D63 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D64 -0.20761 -0.00000 0.00000 0.00000 0.00000 -0.20761 D65 -0.02066 -0.00000 0.00000 -0.00000 -0.00000 -0.02066 D66 2.91919 -0.00000 0.00000 -0.00000 -0.00000 2.91919 D67 -2.82813 -0.00000 0.00000 -0.00000 -0.00000 -2.82813 D68 0.52134 -0.00000 0.00000 -0.00000 -0.00000 0.52134 D69 0.51100 0.00000 0.00000 0.00000 0.00000 0.51100 D70 -2.42272 0.00000 0.00000 -0.00000 -0.00000 -2.42272 D71 -0.27566 -0.00000 0.00000 -0.00000 -0.00000 -0.27566 D72 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 D73 2.73402 0.00000 0.00000 0.00000 0.00000 2.73402 D74 -0.25440 -0.00000 0.00000 0.00000 0.00000 -0.25440 D75 -0.12952 0.00000 0.00000 0.00002 0.00002 -0.12950 D76 2.99913 0.00000 0.00000 0.00002 0.00002 2.99915 D77 1.18852 -0.00000 0.00000 0.00002 0.00002 1.18854 D78 -1.96601 0.00000 0.00000 0.00002 0.00002 -1.96599 D79 -2.74432 -0.00000 0.00000 0.00001 0.00001 -2.74431 D80 0.38433 0.00000 0.00000 0.00001 0.00001 0.38435 D81 0.01034 0.00000 0.00000 -0.00000 -0.00000 0.01034 D82 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D84 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D85 -3.01459 -0.00000 0.00000 -0.00004 -0.00004 -3.01463 D86 0.12786 -0.00000 0.00000 -0.00004 -0.00004 0.12782 D87 0.13526 -0.00000 0.00000 -0.00004 -0.00004 0.13522 D88 -3.00548 -0.00000 0.00000 -0.00004 -0.00004 -3.00552 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D90 0.01733 0.00000 0.00000 -0.00000 -0.00000 0.01733 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 0.00000 -0.00001 -0.00001 -3.12512 D93 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00001 0.00001 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13577 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.724367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606842 5.318269 7.278280 2 9 0 -1.117583 7.949385 3.830025 3 9 0 3.886707 9.618558 3.858118 4 8 0 3.104090 5.630770 4.900757 5 1 0 3.259492 5.388347 3.966182 6 7 0 5.281240 7.428704 0.957486 7 7 0 4.376820 6.028879 2.470975 8 7 0 4.959884 7.077840 3.090266 9 7 0 2.045533 7.545522 8.477221 10 7 0 -0.362099 9.394126 15.463700 11 6 0 4.592447 6.286002 1.193326 12 6 0 5.490409 7.901357 2.173725 13 6 0 4.932938 7.176708 4.541272 14 6 0 3.528689 6.933770 5.059554 15 6 0 2.414507 8.012837 4.918590 16 6 0 1.056038 7.523336 4.579235 17 6 0 0.112351 8.380448 4.146424 18 6 0 0.347022 9.811578 4.260699 19 6 0 1.636162 10.187602 4.203220 20 6 0 2.660910 9.352327 4.356326 21 6 0 3.059354 7.586267 6.291727 22 6 0 2.276077 6.926756 7.357085 23 6 0 0.975935 5.536110 8.857421 24 6 0 1.308890 6.770023 9.345534 25 6 0 0.949586 7.317668 10.667247 26 6 0 0.334640 6.521062 11.642179 27 6 0 -0.006389 7.050529 12.876480 28 6 0 0.270953 8.394685 13.152899 29 6 0 0.890040 9.199503 12.190637 30 6 0 1.225423 8.659667 10.957968 31 6 0 -0.079714 8.948478 14.433005 32 1 0 4.240131 5.626642 0.413490 33 1 0 6.002626 8.815456 2.436781 34 1 0 0.824405 6.471850 4.695392 35 1 0 -0.476999 10.448606 4.576566 36 1 0 3.686060 8.378489 6.689137 37 1 0 0.399317 4.753528 9.328252 38 1 0 0.125949 5.475439 11.443484 39 1 0 -0.481440 6.430880 13.628546 40 1 0 1.103091 10.239282 12.412091 41 1 0 1.704667 9.273142 10.204421 42 1 0 5.314127 8.155692 4.821085 43 1 0 5.575874 6.399880 4.964193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122082 0.000000 3 F 5.948763 5.275400 0.000000 4 O 2.827017 4.934062 4.195478 0.000000 5 H 3.702182 5.073089 4.277822 0.977931 0.000000 6 N 7.609703 7.033316 3.892794 4.849942 4.159661 7 N 5.593561 5.976941 3.879455 2.771673 1.973410 8 N 5.646100 6.184047 2.862962 2.969151 2.552048 9 N 2.567209 5.636030 5.387348 4.192602 5.145538 10 N 9.353633 11.747359 12.360917 11.736826 12.702563 11 C 6.846679 6.505649 4.324941 4.048405 3.204885 12 C 6.914543 6.812576 2.890989 4.276305 3.808558 13 C 4.691260 6.140985 2.742978 2.421536 2.515827 14 C 3.350535 4.912338 2.963058 1.379605 1.912135 15 C 3.671669 3.696574 2.422873 2.479936 2.917023 16 C 3.528533 2.338260 3.594809 2.807080 3.128773 17 C 4.628062 1.341141 3.982688 4.132826 4.346223 18 C 5.557226 2.407968 3.567730 5.048787 5.304167 19 C 5.759101 3.568192 2.346883 4.837984 5.071906 20 C 5.091414 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276763 2.400160 3.206098 22 C 1.743937 5.000285 4.699223 2.898057 3.851237 23 C 1.714405 5.956629 7.080396 4.493684 5.400063 24 C 2.543601 6.139992 6.698584 4.927138 5.886536 25 C 3.989321 7.170765 7.764343 6.382784 7.345898 26 C 4.702002 8.073339 9.099630 7.342291 8.292088 27 C 6.078082 9.158660 10.152922 8.677728 9.634430 28 C 6.764620 9.436223 10.048109 9.152253 10.117568 29 C 6.301511 8.688681 8.864903 8.413099 9.369144 30 C 4.985030 7.536693 7.642629 7.028044 7.982733 31 C 8.198352 10.700399 11.314139 10.583362 11.548991 32 H 7.358984 6.765571 5.284483 4.628841 3.693245 33 H 7.415750 7.306749 2.672506 4.961342 4.648540 34 H 2.935007 2.589070 4.469954 2.438556 2.763218 35 H 6.161331 2.685847 4.499675 6.011725 6.319821 36 H 3.746356 5.606571 3.097208 3.329708 4.066619 37 H 2.445289 6.537965 8.108809 5.261945 6.110269 38 H 4.423423 8.101329 9.425843 7.190322 8.107818 39 H 6.776777 9.935872 11.167062 9.469451 10.413583 40 H 7.129246 9.155702 9.016889 9.036732 9.975721 41 H 4.920660 7.095798 6.719834 6.584384 7.511640 42 H 5.275674 6.510888 2.259383 3.356463 3.551138 43 H 4.719968 6.963452 3.799550 2.589453 2.717508 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618919 6.142593 0.000000 10 N 15.688863 14.233522 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192207 14.598070 13 C 3.609480 2.431648 1.454621 4.895387 12.339116 14 C 4.488135 2.870347 2.438682 3.775506 11.377076 15 C 4.924400 3.711816 3.270463 3.608099 10.991672 16 C 5.565821 4.207821 4.201846 4.021677 11.134745 17 C 6.147566 5.150020 5.129409 4.815610 11.372484 18 C 6.398110 5.809578 5.488327 5.079272 11.233181 19 C 5.606506 5.273221 4.685767 5.041354 11.463902 20 C 4.703038 4.188579 3.472964 4.541476 11.511477 21 C 5.780634 4.331203 3.757641 2.409539 9.954888 22 C 7.087865 5.393827 5.042954 1.300279 8.874971 23 C 9.193831 7.252277 7.176967 2.307884 7.766437 24 C 9.304450 7.564460 7.249337 1.377683 6.863678 25 C 10.632734 8.976959 8.576168 2.459519 5.388706 26 C 11.809121 10.034562 9.738485 3.740806 4.831560 27 C 13.044710 11.337144 10.974270 4.879435 3.508943 28 C 13.219841 11.685832 11.179300 5.072689 2.596043 29 C 12.190245 10.801959 10.192244 4.226142 3.509797 30 C 10.861609 9.427693 8.851503 2.840423 4.833351 31 C 14.582152 13.094843 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574504 16.182808 33 H 2.152160 3.226364 2.129240 7.332000 14.510176 34 H 5.894989 4.214725 4.477258 4.116571 11.220693 35 H 7.441429 6.893987 6.567407 5.477789 10.938684 36 H 6.024825 4.877572 4.033137 2.565620 9.716587 37 H 10.052834 8.029278 8.069304 3.351046 7.730370 38 H 11.846874 9.943948 9.783193 4.094968 5.635285 39 H 13.955641 12.176029 11.877791 5.845012 3.487530 40 H 12.512564 11.281427 10.571944 4.860838 3.489038 41 H 10.084624 8.801808 8.125699 2.466593 5.652095 42 H 3.931538 3.305283 2.069538 4.941998 12.125120 43 H 4.147167 2.791327 2.085828 5.110496 12.428382 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647900 4.124061 2.680293 1.557452 0.000000 16 C 5.049908 5.058955 3.892550 2.586948 1.483311 17 C 5.760101 5.748442 4.984271 3.820740 2.455871 18 C 6.313644 5.870165 5.296403 4.363823 2.818295 19 C 5.746440 4.919450 4.477554 3.860361 2.418094 20 C 4.810172 3.856828 3.151131 2.664017 1.473461 21 C 5.480397 4.792416 2.596564 1.471149 1.575847 22 C 6.615743 6.176487 3.879456 2.616818 2.673011 23 C 8.507634 8.405156 6.081000 4.784747 4.870118 24 C 8.801961 8.378536 6.031587 4.829488 4.729145 25 C 10.202449 9.648818 7.308524 6.184285 5.972965 26 C 11.285508 10.869166 8.485109 7.328249 7.194295 27 C 12.578946 12.061826 9.689611 8.579904 8.373457 28 C 12.890044 12.166690 9.868013 8.845867 8.517304 29 C 11.963994 11.098969 8.885353 7.934001 7.524284 30 C 10.598083 9.794287 7.557698 6.563158 6.189216 31 C 14.290100 13.506023 11.229970 10.244082 9.880317 32 H 1.080290 3.136232 4.463326 4.878590 5.415049 33 H 3.151653 1.080343 2.873780 4.066945 4.436009 34 H 5.147538 5.493076 4.171405 2.767515 2.225507 35 H 7.380574 6.918965 6.322497 5.350970 3.796150 36 H 5.950124 4.885926 2.759040 2.183465 2.210291 37 H 9.279431 9.328199 7.024293 5.724353 5.842021 38 H 11.210368 10.981390 8.581490 7.379698 7.365468 39 H 13.431307 13.001469 10.604258 9.474263 9.314098 40 H 12.396158 11.381502 9.273450 8.418417 7.926502 41 H 9.922808 8.983635 6.847482 5.938803 5.480169 42 H 4.144538 2.665385 1.087203 2.176637 2.904774 43 H 3.898658 3.169929 1.093477 2.117804 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330878 0.000000 21 C 2.636260 3.730667 4.053866 3.626883 2.650189 22 C 3.092062 4.135610 4.650919 4.581426 3.877633 23 C 4.717876 5.570415 6.309121 6.613157 6.136978 24 C 4.832082 5.572784 6.002649 6.183069 5.778274 25 C 6.092415 6.659699 6.901198 7.105740 6.848079 26 C 7.170086 7.726128 8.081701 8.394973 8.155442 27 C 8.378339 8.831572 9.054279 9.368278 9.219858 28 C 8.653514 9.007882 9.004698 9.229035 9.165624 29 C 7.795546 8.123116 7.972040 8.082813 8.033416 30 C 6.481371 6.907533 6.852145 6.937571 6.791323 31 C 10.020865 10.304042 10.217771 10.446442 10.450530 32 H 5.575781 6.209414 6.889921 6.476501 5.649834 33 H 5.543322 6.148777 6.025346 4.906027 3.891009 34 H 1.082944 2.109771 3.401563 3.835100 3.432908 35 H 3.302637 2.193087 1.088387 2.161702 3.331187 36 H 3.478504 4.385976 4.370380 3.695233 2.727874 37 H 5.536811 6.331527 7.160076 7.571320 7.140294 38 H 7.223355 7.854065 8.393055 8.769643 8.466646 39 H 9.243772 9.698661 9.993599 10.365035 10.216813 40 H 8.290489 8.529834 8.197546 8.226323 8.252808 41 H 5.926656 6.327060 6.120534 6.070859 5.926287 42 H 4.311577 5.250158 5.265750 4.247098 2.947456 43 H 4.673250 5.868686 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307776 7.332211 9.053349 9.470000 10.900770 33 H 5.003435 6.454746 8.788990 8.599176 9.773288 34 H 2.963985 3.065763 4.268613 4.684811 6.032755 35 H 4.862155 5.264421 6.676028 6.282072 6.995306 36 H 1.085500 2.131134 4.486128 3.910824 4.943581 37 H 4.931601 3.482909 1.080095 2.212210 2.944574 38 H 6.292937 4.840251 2.722844 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038671 2.675805 2.146680 42 H 2.751551 4.143830 6.478744 6.199407 7.343645 43 H 3.082650 4.110011 6.087919 6.127015 7.400655 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922093 13.243357 13.627508 12.754985 11.378652 33 H 11.051228 12.174175 12.159947 11.019244 9.770187 34 H 6.964204 8.243500 8.690974 7.976409 6.645842 35 H 8.124484 8.980922 8.850508 7.836015 6.842574 36 H 6.262162 7.326723 7.310502 6.225616 4.935252 37 H 2.912493 4.246261 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602013 9.716927 9.742168 8.658660 7.391402 43 H 8.490036 9.705117 9.958732 9.056292 7.743280 31 32 33 34 35 31 C 0.000000 32 H 15.041358 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088222 5.542224 6.116190 0.000000 35 H 9.977856 7.926781 7.016509 4.185971 0.000000 36 H 8.629799 6.874838 4.862093 3.974841 5.106799 37 H 6.624619 9.746136 9.766714 4.959509 7.468625 38 H 4.587105 11.773280 11.261072 6.856925 8.500029 39 H 2.673357 14.056235 13.152373 9.028186 9.903559 40 H 2.673816 13.231927 11.204443 8.591778 7.995996 41 H 4.601125 10.751180 8.889216 6.242715 6.149319 42 H 11.050386 5.193887 2.567922 4.796741 6.233329 43 H 11.319869 4.805310 3.522064 4.759610 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611044 2.251686 0.000000 39 H 8.325661 4.699124 2.460952 0.000000 40 H 6.548777 6.332365 4.958549 4.300514 0.000000 41 H 4.133224 4.785240 4.295367 4.958039 2.483773 42 H 2.487943 7.486297 8.829333 10.683396 8.927349 43 H 3.234459 6.967943 8.516894 10.571803 9.498315 41 42 43 41 H 0.000000 42 H 6.577021 0.000000 43 H 7.120524 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492521305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000052 -0.000030 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000000251 -0.000000880 2 9 -0.000000322 0.000000641 0.000000414 3 9 -0.000000606 0.000001401 0.000000595 4 8 0.000000290 0.000000958 -0.000000882 5 1 0.000000052 0.000001354 -0.000000809 6 7 -0.000000390 0.000002886 -0.000000383 7 7 -0.000000071 0.000001891 -0.000000790 8 7 -0.000000325 0.000001951 -0.000000514 9 7 0.000000103 -0.000000557 0.000000076 10 7 0.000000486 -0.000003604 0.000000985 11 6 -0.000000322 0.000002609 -0.000000507 12 6 -0.000000416 0.000002206 -0.000000266 13 6 -0.000000170 0.000001413 -0.000000430 14 6 -0.000000135 0.000000480 -0.000000326 15 6 -0.000000153 0.000001043 0.000000458 16 6 -0.000000230 0.000000681 0.000000056 17 6 -0.000000361 0.000000400 0.000000497 18 6 -0.000000536 0.000001070 0.000000926 19 6 -0.000000626 0.000000779 0.000001034 20 6 -0.000000500 0.000001074 0.000000591 21 6 -0.000000058 0.000000445 -0.000000405 22 6 0.000000120 -0.000000236 -0.000000192 23 6 0.000000564 -0.000000887 -0.000000741 24 6 0.000000340 -0.000001035 -0.000000230 25 6 0.000000335 -0.000001589 -0.000000015 26 6 0.000000610 -0.000002081 -0.000000313 27 6 0.000000542 -0.000002509 0.000000058 28 6 0.000000425 -0.000002634 0.000000473 29 6 0.000000181 -0.000002171 0.000000755 30 6 0.000000124 -0.000001727 0.000000486 31 6 0.000000348 -0.000003260 0.000000550 32 1 -0.000000221 0.000002759 -0.000000888 33 1 -0.000000567 0.000002275 0.000000164 34 1 -0.000000010 0.000000662 -0.000000313 35 1 -0.000000693 0.000000419 0.000001306 36 1 -0.000000111 0.000000293 0.000000224 37 1 0.000000681 -0.000001170 -0.000000907 38 1 0.000000759 -0.000002024 -0.000000615 39 1 0.000000772 -0.000002934 -0.000000210 40 1 0.000000041 -0.000002287 0.000001095 41 1 0.000000029 -0.000001322 0.000000654 42 1 -0.000000333 0.000001320 -0.000000045 43 1 0.000000085 0.000001268 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003604 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000049 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 112 DE= -3.23D-11 DEPred=-1.72D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00214 0.00268 0.00312 0.00941 0.01071 Eigenvalues --- 0.01297 0.01566 0.01639 0.01705 0.01818 Eigenvalues --- 0.01871 0.01911 0.01970 0.02041 0.02080 Eigenvalues --- 0.02121 0.02145 0.02156 0.02184 0.02198 Eigenvalues --- 0.02210 0.02264 0.02272 0.02365 0.02481 Eigenvalues --- 0.02503 0.02551 0.02601 0.02644 0.03023 Eigenvalues --- 0.03416 0.03588 0.04466 0.05239 0.05692 Eigenvalues --- 0.05955 0.06439 0.06632 0.07403 0.08090 Eigenvalues --- 0.08361 0.09160 0.10317 0.11196 0.12786 Eigenvalues --- 0.13922 0.15238 0.15752 0.15889 0.15986 Eigenvalues --- 0.15993 0.16004 0.16012 0.16028 0.16180 Eigenvalues --- 0.16697 0.17216 0.18282 0.20921 0.21116 Eigenvalues --- 0.22007 0.22568 0.22913 0.23197 0.23794 Eigenvalues --- 0.23941 0.24299 0.24597 0.24928 0.24992 Eigenvalues --- 0.25280 0.25867 0.26410 0.27587 0.28630 Eigenvalues --- 0.29840 0.30496 0.31038 0.31576 0.33196 Eigenvalues --- 0.33308 0.34050 0.34372 0.34866 0.35027 Eigenvalues --- 0.35113 0.35230 0.35318 0.35407 0.35446 Eigenvalues --- 0.35466 0.35517 0.35687 0.35749 0.36038 Eigenvalues --- 0.36115 0.36494 0.38062 0.40551 0.42522 Eigenvalues --- 0.42596 0.43892 0.45016 0.45829 0.46472 Eigenvalues --- 0.46630 0.47821 0.49037 0.49364 0.49743 Eigenvalues --- 0.50951 0.51775 0.52086 0.52477 0.53618 Eigenvalues --- 0.55049 0.56062 0.57042 0.58801 0.62759 Eigenvalues --- 0.65139 0.67336 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.59459386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13585548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 -0.00000 -0.00000 2.10671 A26 2.03448 -0.00000 0.00000 -0.00000 -0.00000 2.03448 A27 2.14689 0.00000 0.00000 -0.00000 -0.00000 2.14689 A28 1.94534 -0.00000 0.00000 -0.00000 -0.00000 1.94534 A29 2.07692 -0.00000 0.00000 0.00000 0.00000 2.07692 A30 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A31 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A32 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A33 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A34 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A35 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A36 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A37 2.01151 -0.00000 0.00000 -0.00000 -0.00000 2.01150 A38 2.06742 -0.00000 0.00000 0.00000 0.00000 2.06742 A39 2.18318 0.00000 0.00000 0.00000 0.00000 2.18318 A40 2.16277 0.00000 0.00000 0.00000 0.00000 2.16277 A41 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 A42 2.13298 0.00000 0.00000 0.00000 0.00000 2.13298 A43 2.07794 0.00000 0.00000 -0.00000 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1.21509 0.00000 0.00000 0.00000 0.00000 1.21509 D23 2.29443 -0.00000 0.00000 0.00001 0.00001 2.29443 D24 0.14265 0.00000 0.00000 0.00001 0.00001 0.14266 D25 -1.93468 0.00000 0.00000 0.00001 0.00001 -1.93467 D26 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D27 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D28 -0.00324 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D29 -3.13756 -0.00000 0.00000 -0.00000 -0.00000 -3.13756 D30 1.20095 -0.00000 0.00000 -0.00000 -0.00000 1.20094 D31 -1.30457 -0.00000 0.00000 -0.00001 -0.00001 -1.30457 D32 -2.60805 0.00000 0.00000 -0.00000 -0.00000 -2.60805 D33 -2.97424 0.00000 0.00000 -0.00000 -0.00000 -2.97425 D34 0.80343 -0.00000 0.00000 -0.00001 -0.00001 0.80343 D35 -0.50005 0.00000 0.00000 -0.00000 -0.00000 -0.50005 D36 -0.87132 -0.00000 0.00000 -0.00000 -0.00000 -0.87132 D37 2.90636 -0.00000 0.00000 -0.00001 -0.00001 2.90635 D38 1.60288 0.00000 0.00000 -0.00000 -0.00000 1.60287 D39 -0.04205 0.00000 0.00000 -0.00000 -0.00000 -0.04205 D40 -2.56144 0.00000 0.00000 0.00000 0.00000 -2.56143 D41 2.45359 0.00000 0.00000 0.00000 0.00000 2.45359 D42 -0.06580 0.00000 0.00000 0.00001 0.00001 -0.06579 D43 0.07381 -0.00000 0.00000 0.00000 0.00000 0.07381 D44 2.66576 -0.00000 0.00000 -0.00000 -0.00000 2.66576 D45 -2.39257 -0.00000 0.00000 0.00000 0.00000 -2.39257 D46 0.19938 -0.00000 0.00000 -0.00000 -0.00000 0.19938 D47 -2.88044 0.00000 0.00000 0.00000 0.00000 -2.88044 D48 0.27584 0.00000 0.00000 0.00000 0.00000 0.27584 D49 -0.29176 -0.00000 0.00000 -0.00000 -0.00000 -0.29176 D50 2.86452 -0.00000 0.00000 -0.00000 -0.00000 2.86451 D51 2.28489 0.00000 0.00000 0.00000 0.00000 2.28490 D52 -0.84202 0.00000 0.00000 0.00000 0.00000 -0.84202 D53 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D54 3.07671 -0.00000 0.00000 -0.00000 -0.00000 3.07670 D55 -2.46499 0.00000 0.00000 0.00001 0.00001 -2.46498 D56 0.52965 -0.00000 0.00000 0.00000 0.00000 0.52965 D57 1.25231 0.00000 0.00000 0.00000 0.00000 1.25231 D58 -2.03625 -0.00000 0.00000 -0.00000 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2.99914 D77 1.18854 -0.00000 0.00000 -0.00001 -0.00001 1.18852 D78 -1.96599 -0.00000 0.00000 -0.00001 -0.00001 -1.96601 D79 -2.74431 -0.00000 0.00000 -0.00001 -0.00001 -2.74432 D80 0.38435 -0.00000 0.00000 -0.00001 -0.00001 0.38433 D81 0.01034 -0.00000 0.00000 0.00000 0.00000 0.01034 D82 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D83 -3.12632 -0.00000 0.00000 0.00000 0.00000 -3.12632 D84 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D85 -3.01463 0.00000 0.00000 0.00002 0.00002 -3.01461 D86 0.12782 0.00000 0.00000 0.00002 0.00002 0.12784 D87 0.13522 0.00000 0.00000 0.00002 0.00002 0.13524 D88 -3.00552 -0.00000 0.00000 0.00002 0.00002 -3.00550 D89 -3.13349 -0.00000 0.00000 -0.00000 -0.00000 -3.13349 D90 0.01733 -0.00000 0.00000 0.00000 0.00000 0.01733 D91 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12511 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.118329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606807 5.318285 7.278268 2 9 0 -1.117585 7.949385 3.829999 3 9 0 3.886702 9.618556 3.858106 4 8 0 3.104083 5.630773 4.900758 5 1 0 3.259488 5.388349 3.966184 6 7 0 5.281269 7.428692 0.957497 7 7 0 4.376830 6.028876 2.470984 8 7 0 4.959889 7.077839 3.090275 9 7 0 2.045523 7.545527 8.477220 10 7 0 -0.362059 9.394107 15.463723 11 6 0 4.592471 6.285993 1.193336 12 6 0 5.490426 7.901350 2.173736 13 6 0 4.932931 7.176713 4.541281 14 6 0 3.528681 6.933773 5.059554 15 6 0 2.414499 8.012841 4.918584 16 6 0 1.056031 7.523339 4.579223 17 6 0 0.112346 8.380449 4.146404 18 6 0 0.347016 9.811580 4.260675 19 6 0 1.636157 10.187602 4.203201 20 6 0 2.660905 9.352328 4.356314 21 6 0 3.059339 7.586273 6.291724 22 6 0 2.276058 6.926765 7.357080 23 6 0 0.975907 5.536123 8.857412 24 6 0 1.308875 6.770030 9.345531 25 6 0 0.949582 7.317670 10.667249 26 6 0 0.334657 6.521056 11.642187 27 6 0 -0.006363 7.050519 12.876493 28 6 0 0.270969 8.394677 13.152910 29 6 0 0.890036 9.199502 12.190642 30 6 0 1.225410 8.659671 10.957968 31 6 0 -0.079685 8.948464 14.433022 32 1 0 4.240161 5.626629 0.413499 33 1 0 6.002643 8.815448 2.436794 34 1 0 0.824398 6.471854 4.695381 35 1 0 -0.477006 10.448609 4.576536 36 1 0 3.686045 8.378495 6.689136 37 1 0 0.399281 4.753545 9.328240 38 1 0 0.125976 5.475431 11.443494 39 1 0 -0.481397 6.430863 13.628565 40 1 0 1.103080 10.239282 12.412095 41 1 0 1.704639 9.273152 10.204416 42 1 0 5.314116 8.155699 4.821093 43 1 0 5.575867 6.399888 4.964210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702183 5.073088 4.277819 0.977930 0.000000 6 N 7.609707 7.033330 3.892795 4.849944 4.159663 7 N 5.593563 5.976946 3.879451 2.771673 1.973411 8 N 5.646102 6.184051 2.862960 2.969152 2.552049 9 N 2.567210 5.636046 5.387356 4.192602 5.145539 10 N 9.353632 11.747407 12.360934 11.736825 12.702563 11 C 6.846681 6.505660 4.324938 4.048406 3.204886 12 C 6.914547 6.812586 2.890991 4.276307 3.808560 13 C 4.691263 6.140985 2.742978 2.421537 2.515829 14 C 3.350536 4.912337 2.963059 1.379605 1.912134 15 C 3.671663 3.696575 2.422874 2.479937 2.917024 16 C 3.528521 2.338260 3.594808 2.807081 3.128773 17 C 4.628049 1.341141 3.982686 4.132826 4.346222 18 C 5.557215 2.407968 3.567730 5.048789 5.304167 19 C 5.759092 3.568191 2.346883 4.837983 5.071903 20 C 5.091409 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861958 3.276767 2.400160 3.206098 22 C 1.743937 5.000287 4.699227 2.898058 3.851237 23 C 1.714405 5.956628 7.080399 4.493684 5.400063 24 C 2.543601 6.140007 6.698592 4.927138 5.886536 25 C 3.989321 7.170790 7.764353 6.382783 7.345898 26 C 4.702002 8.073376 9.099640 7.342288 8.292086 27 C 6.078082 9.158702 10.152935 8.677725 9.634428 28 C 6.764620 9.436262 10.048124 9.152252 10.117568 29 C 6.301510 8.688710 8.864918 8.413099 9.369146 30 C 4.985030 7.536714 7.642642 7.028046 7.982735 31 C 8.198352 10.700444 11.314155 10.583360 11.548991 32 H 7.358986 6.765583 5.284480 4.628842 3.693246 33 H 7.415753 7.306760 2.672512 4.961343 4.648542 34 H 2.934994 2.589070 4.469952 2.438556 2.763218 35 H 6.161319 2.685848 4.499675 6.011726 6.319821 36 H 3.746357 5.606573 3.097216 3.329707 4.066619 37 H 2.445289 6.537960 8.108811 5.261947 6.110271 38 H 4.423422 8.101370 9.425851 7.190316 8.107814 39 H 6.776777 9.935921 11.167074 9.469447 10.413580 40 H 7.129246 9.155728 9.016906 9.036734 9.975724 41 H 4.920659 7.095808 6.719848 6.584387 7.511643 42 H 5.275677 6.510884 2.259382 3.356463 3.551139 43 H 4.719975 6.963453 3.799549 2.589456 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618919 6.142592 0.000000 10 N 15.688869 14.233521 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895382 12.339104 14 C 4.488138 2.870347 2.438683 3.775505 11.377075 15 C 4.924410 3.711820 3.270467 3.608104 10.991684 16 C 5.565833 4.207826 4.201850 4.021687 11.134769 17 C 6.147580 5.150025 5.129413 4.815624 11.372522 18 C 6.398124 5.809582 5.488331 5.079289 11.233226 19 C 5.606516 5.273222 4.685769 5.041366 11.463937 20 C 4.703046 4.188581 3.472965 4.541485 11.511498 21 C 5.780638 4.331204 3.757641 2.409539 9.954888 22 C 7.087869 5.393828 5.042955 1.300279 8.874971 23 C 9.193836 7.252279 7.176968 2.307884 7.766437 24 C 9.304454 7.564460 7.249336 1.377683 6.863678 25 C 10.632738 8.976959 8.576166 2.459519 5.388706 26 C 11.809123 10.034559 9.738479 3.740805 4.831560 27 C 13.044713 11.337141 10.974264 4.879434 3.508943 28 C 13.219846 11.685832 11.179296 5.072689 2.596043 29 C 12.190252 10.801961 10.192244 4.226144 3.509797 30 C 10.861617 9.427695 8.851504 2.840425 4.833351 31 C 14.582158 13.094842 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182817 33 H 2.152160 3.226364 2.129239 7.332002 14.510175 34 H 5.894999 4.214729 4.477261 4.116580 11.220715 35 H 7.441443 6.893991 6.567411 5.477807 10.938739 36 H 6.024828 4.877571 4.033136 2.565617 9.716583 37 H 10.052839 8.029280 8.069306 3.351046 7.730368 38 H 11.846874 9.943943 9.783184 4.094965 5.635285 39 H 13.955642 12.176025 11.877783 5.845011 3.487529 40 H 12.512574 11.281430 10.571946 4.860840 3.489038 41 H 10.084633 8.801813 8.125703 2.466596 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125106 43 H 4.147165 2.791329 2.085828 5.110485 12.428358 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621132 1.516426 0.000000 15 C 4.647907 4.124069 2.680293 1.557453 0.000000 16 C 5.049917 5.058964 3.892550 2.586948 1.483312 17 C 5.760111 5.748452 4.984270 3.820740 2.455872 18 C 6.313653 5.870175 5.296403 4.363825 2.818296 19 C 5.746446 4.919458 4.477552 3.860361 2.418093 20 C 4.810176 3.856835 3.151130 2.664017 1.473462 21 C 5.480400 4.792419 2.596562 1.471149 1.575846 22 C 6.615746 6.176490 3.879455 2.616818 2.673011 23 C 8.507638 8.405159 6.081000 4.784747 4.870117 24 C 8.801965 8.378538 6.031583 4.829487 4.729148 25 C 10.202452 9.648819 7.308517 6.184284 5.972972 26 C 11.285510 10.869164 8.485097 7.328245 7.194303 27 C 12.578949 12.061825 9.689598 8.579901 8.373467 28 C 12.890048 12.166691 9.868003 8.845866 8.517314 29 C 11.964000 11.098972 8.885348 7.934002 7.524293 30 C 10.598089 9.794291 7.557695 6.563160 6.189223 31 C 14.290105 13.506024 11.229959 10.244081 9.880328 32 H 1.080290 3.136232 4.463325 4.878591 5.415057 33 H 3.151653 1.080343 2.873779 4.066948 4.436016 34 H 5.147547 5.493084 4.171405 2.767514 2.225507 35 H 7.380583 6.918975 6.322497 5.350971 3.796151 36 H 5.950126 4.885928 2.759037 2.183465 2.210291 37 H 9.279435 9.328203 7.024294 5.724353 5.842018 38 H 11.210367 10.981385 8.581475 7.379692 7.365476 39 H 13.431308 13.001465 10.604243 9.474259 9.314109 40 H 12.396165 11.381508 9.273446 8.418420 7.926511 41 H 9.922815 8.983643 6.847483 5.938807 5.480173 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898658 3.169926 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626883 2.650190 22 C 3.092063 4.135612 4.650923 4.581428 3.877636 23 C 4.717875 5.570414 6.309122 6.613157 6.136979 24 C 4.832090 5.572796 6.002663 6.183079 5.778281 25 C 6.092429 6.659721 6.901222 7.105758 6.848091 26 C 7.170105 7.726158 8.081734 8.394996 8.155456 27 C 8.378361 8.831606 9.054317 9.368306 9.219875 28 C 8.653535 9.007914 9.004735 9.229063 9.165642 29 C 7.795561 8.123141 7.972069 8.082837 8.033432 30 C 6.481383 6.907552 6.852167 6.937590 6.791336 31 C 10.020888 10.304078 10.217813 10.446474 10.450549 32 H 5.575791 6.209425 6.889931 6.476507 5.649838 33 H 5.543331 6.148788 6.025358 4.906038 3.891017 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727878 37 H 5.536808 6.331523 7.160074 7.571318 7.140294 38 H 7.223375 7.854097 8.393089 8.769666 8.466659 39 H 9.243796 9.698700 9.993642 10.365066 10.216831 40 H 8.290504 8.529857 8.197574 8.226347 8.252824 41 H 5.926663 6.327070 6.120547 6.070871 5.926297 42 H 4.311573 5.250155 5.265747 4.247094 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539707 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127311 4.131975 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230831 32 H 6.307778 7.332214 9.053353 9.470005 10.900776 33 H 5.003438 6.454748 8.788992 8.599177 9.773288 34 H 2.963985 3.065763 4.268612 4.684819 6.032768 35 H 4.862157 5.264425 6.676029 6.282088 6.995335 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944573 38 H 6.292934 4.840248 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068353 4.654512 3.406394 40 H 6.951572 6.156446 5.896749 4.634855 3.406445 41 H 4.471010 3.733547 4.038669 2.675805 2.146679 42 H 2.751548 4.143827 6.478742 6.199401 7.343636 43 H 3.082648 4.110008 6.087918 6.127006 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243362 13.627515 12.754993 11.378659 33 H 11.051225 12.174172 12.159946 11.019247 9.770191 34 H 6.964222 8.243520 8.690992 7.976423 6.645852 35 H 8.124523 8.980969 8.850553 7.836050 6.842600 36 H 6.262156 7.326717 7.310498 6.225615 4.935252 37 H 2.912494 4.246261 5.282273 5.310434 4.312345 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601999 9.716913 9.742157 8.658653 7.391396 43 H 8.490015 9.705094 9.958712 9.056278 7.743270 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088242 5.542233 6.116198 0.000000 35 H 9.977906 7.926792 7.016521 4.185971 0.000000 36 H 8.629795 6.874840 4.862095 3.974841 5.106803 37 H 6.624617 9.746140 9.766717 4.959506 7.468622 38 H 4.587105 11.773282 11.261065 6.856944 8.500070 39 H 2.673357 14.056239 13.152367 9.028209 9.903611 40 H 2.673816 13.231937 11.204449 8.591791 7.996028 41 H 4.601125 10.751188 8.889223 6.242721 6.149333 42 H 11.050374 5.193886 2.567922 4.796739 6.233324 43 H 11.319846 4.805310 3.522059 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611035 2.251691 0.000000 39 H 8.325654 4.699125 2.460953 0.000000 40 H 6.548779 6.332362 4.958549 4.300514 0.000000 41 H 4.133228 4.785236 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829316 10.683379 8.927344 43 H 3.234453 6.967945 8.516869 10.571776 9.498304 41 42 43 41 H 0.000000 42 H 6.577020 0.000000 43 H 7.120521 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485356903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000033 0.000018 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2130 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3121 511. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000000223 -0.000000759 2 9 -0.000000258 0.000000645 0.000000438 3 9 -0.000000548 0.000001432 0.000000638 4 8 0.000000131 0.000000905 -0.000000784 5 1 0.000000107 0.000001267 -0.000000963 6 7 -0.000000565 0.000002776 -0.000000404 7 7 0.000000000 0.000002074 -0.000000722 8 7 -0.000000275 0.000001812 -0.000000433 9 7 0.000000094 -0.000000550 -0.000000100 10 7 0.000000380 -0.000003593 0.000000874 11 6 -0.000000330 0.000002546 -0.000000688 12 6 -0.000000432 0.000002262 -0.000000065 13 6 -0.000000113 0.000001310 -0.000000424 14 6 0.000000019 0.000000967 -0.000000384 15 6 -0.000000201 0.000000771 0.000000055 16 6 -0.000000184 0.000000706 0.000000044 17 6 -0.000000446 0.000000874 0.000000443 18 6 -0.000000586 0.000000542 0.000001057 19 6 -0.000000641 0.000000995 0.000001037 20 6 -0.000000582 0.000001016 0.000000594 21 6 -0.000000051 0.000000349 -0.000000034 22 6 0.000000163 -0.000000163 -0.000000231 23 6 0.000000505 -0.000000994 -0.000000669 24 6 0.000000342 -0.000001077 -0.000000268 25 6 0.000000380 -0.000001604 0.000000003 26 6 0.000000495 -0.000002101 -0.000000151 27 6 0.000000583 -0.000002460 -0.000000015 28 6 0.000000368 -0.000002621 0.000000546 29 6 0.000000144 -0.000002272 0.000000832 30 6 0.000000230 -0.000001593 0.000000522 31 6 0.000000504 -0.000003291 0.000000517 32 1 -0.000000251 0.000002786 -0.000000930 33 1 -0.000000569 0.000002330 0.000000127 34 1 -0.000000018 0.000000587 -0.000000301 35 1 -0.000000626 0.000000442 0.000001291 36 1 -0.000000154 0.000000340 0.000000163 37 1 0.000000669 -0.000001201 -0.000000911 38 1 0.000000692 -0.000002035 -0.000000648 39 1 0.000000720 -0.000002939 -0.000000264 40 1 0.000000070 -0.000002258 0.000001072 41 1 0.000000053 -0.000001326 0.000000675 42 1 -0.000000268 0.000001281 -0.000000050 43 1 0.000000014 0.000001289 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000073 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 22 113 DE= 2.18D-11 DEPred=-7.12D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00225 0.00336 0.00944 0.01075 Eigenvalues --- 0.01299 0.01565 0.01646 0.01704 0.01816 Eigenvalues --- 0.01873 0.01913 0.01966 0.02035 0.02081 Eigenvalues --- 0.02123 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02265 0.02273 0.02364 0.02476 Eigenvalues --- 0.02504 0.02552 0.02601 0.02640 0.02981 Eigenvalues --- 0.03306 0.03574 0.04452 0.05219 0.05701 Eigenvalues --- 0.05954 0.06453 0.06638 0.07485 0.08091 Eigenvalues --- 0.08375 0.09165 0.10377 0.11203 0.12858 Eigenvalues --- 0.13977 0.15328 0.15755 0.15890 0.15987 Eigenvalues --- 0.15997 0.16004 0.16013 0.16030 0.16181 Eigenvalues --- 0.16705 0.17242 0.18398 0.20932 0.21143 Eigenvalues --- 0.22010 0.22596 0.22919 0.23172 0.23800 Eigenvalues --- 0.23941 0.24297 0.24591 0.24921 0.24990 Eigenvalues --- 0.25273 0.25880 0.26433 0.27551 0.28670 Eigenvalues --- 0.29925 0.30591 0.31127 0.31616 0.33182 Eigenvalues --- 0.33327 0.34129 0.34407 0.34867 0.35028 Eigenvalues --- 0.35108 0.35236 0.35318 0.35407 0.35446 Eigenvalues --- 0.35469 0.35529 0.35719 0.35769 0.36057 Eigenvalues --- 0.36159 0.36510 0.38115 0.40586 0.42526 Eigenvalues --- 0.42697 0.43947 0.45040 0.45826 0.46474 Eigenvalues --- 0.46671 0.47824 0.49150 0.49542 0.49819 Eigenvalues --- 0.50916 0.51909 0.52095 0.52482 0.53737 Eigenvalues --- 0.55119 0.56110 0.57092 0.58822 0.62783 Eigenvalues --- 0.65162 0.67577 1.29979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.27810460D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27269 0.72731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 0.00000 -0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 -0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 -0.00000 0.00000 2.51499 R32 2.79236 0.00000 -0.00000 0.00000 -0.00000 2.79236 R33 2.05130 0.00000 -0.00000 0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R39 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04863 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 -0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 -0.00000 0.00000 1.87048 A3 1.79457 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0.00725 0.00000 -0.00000 0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 -0.00000 0.00000 -0.00000 -3.12512 D93 3.13501 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 -0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 -0.00000 0.00000 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 -0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.409034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606832 5.318274 7.278276 2 9 0 -1.117585 7.949384 3.830020 3 9 0 3.886704 9.618557 3.858111 4 8 0 3.104089 5.630771 4.900757 5 1 0 3.259491 5.388348 3.966183 6 7 0 5.281249 7.428700 0.957488 7 7 0 4.376823 6.028878 2.470978 8 7 0 4.959886 7.077840 3.090268 9 7 0 2.045532 7.545523 8.477221 10 7 0 -0.362089 9.394121 15.463706 11 6 0 4.592455 6.285999 1.193329 12 6 0 5.490414 7.901355 2.173728 13 6 0 4.932936 7.176711 4.541274 14 6 0 3.528687 6.933771 5.059553 15 6 0 2.414505 8.012838 4.918589 16 6 0 1.056036 7.523336 4.579233 17 6 0 0.112349 8.380448 4.146420 18 6 0 0.347019 9.811578 4.260693 19 6 0 1.636159 10.187601 4.203215 20 6 0 2.660908 9.352327 4.356322 21 6 0 3.059350 7.586269 6.291726 22 6 0 2.276073 6.926759 7.357083 23 6 0 0.975927 5.536115 8.857418 24 6 0 1.308886 6.770025 9.345533 25 6 0 0.949586 7.317669 10.667248 26 6 0 0.334643 6.521061 11.642180 27 6 0 -0.006384 7.050527 12.876483 28 6 0 0.270957 8.394683 13.152902 29 6 0 0.890041 9.199502 12.190640 30 6 0 1.225422 8.659668 10.957969 31 6 0 -0.079707 8.948474 14.433009 32 1 0 4.240140 5.626637 0.413493 33 1 0 6.002632 8.815453 2.436784 34 1 0 0.824403 6.471851 4.695389 35 1 0 -0.477002 10.448606 4.576560 36 1 0 3.686056 8.378491 6.689136 37 1 0 0.399306 4.753534 9.328248 38 1 0 0.125953 5.475438 11.443485 39 1 0 -0.481432 6.430876 13.628549 40 1 0 1.103092 10.239281 12.412094 41 1 0 1.704664 9.273144 10.204421 42 1 0 5.314123 8.155695 4.821086 43 1 0 5.575873 6.399884 4.964198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122075 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827017 4.934062 4.195478 0.000000 5 H 3.702182 5.073090 4.277820 0.977930 0.000000 6 N 7.609704 7.033322 3.892794 4.849943 4.159662 7 N 5.593561 5.976944 3.879453 2.771673 1.973411 8 N 5.646101 6.184049 2.862961 2.969152 2.552049 9 N 2.567210 5.636034 5.387352 4.192602 5.145539 10 N 9.353633 11.747369 12.360924 11.736826 12.702563 11 C 6.846679 6.505654 4.324939 4.048405 3.204885 12 C 6.914545 6.812581 2.890989 4.276306 3.808558 13 C 4.691261 6.140986 2.742978 2.421537 2.515827 14 C 3.350535 4.912338 2.963058 1.379605 1.912135 15 C 3.671666 3.696574 2.422874 2.479937 2.917024 16 C 3.528528 2.338260 3.594809 2.807081 3.128773 17 C 4.628056 1.341141 3.982687 4.132827 4.346223 18 C 5.557221 2.407968 3.567730 5.048788 5.304168 19 C 5.759097 3.568192 2.346883 4.837983 5.071905 20 C 5.091411 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000285 4.699225 2.898057 3.851237 23 C 1.714405 5.956626 7.080397 4.493684 5.400063 24 C 2.543601 6.139995 6.698588 4.927138 5.886536 25 C 3.989321 7.170770 7.764347 6.382783 7.345898 26 C 4.702002 8.073346 9.099634 7.342290 8.292087 27 C 6.078082 9.158668 10.152927 8.677727 9.634429 28 C 6.764620 9.436231 10.048115 9.152253 10.117568 29 C 6.301511 8.688689 8.864910 8.413099 9.369145 30 C 4.985030 7.536699 7.642635 7.028045 7.982734 31 C 8.198352 10.700409 11.314146 10.583361 11.548991 32 H 7.358984 6.765576 5.284481 4.628841 3.693245 33 H 7.415751 7.306754 2.672508 4.961342 4.648541 34 H 2.935002 2.589070 4.469953 2.438556 2.763218 35 H 6.161326 2.685848 4.499675 6.011726 6.319822 36 H 3.746356 5.606571 3.097213 3.329708 4.066619 37 H 2.445289 6.537960 8.108809 5.261946 6.110269 38 H 4.423423 8.101336 9.425846 7.190320 8.107817 39 H 6.776777 9.935881 11.167067 9.469450 10.413582 40 H 7.129246 9.155710 9.016896 9.036732 9.975722 41 H 4.920660 7.095803 6.719841 6.584385 7.511641 42 H 5.275675 6.510886 2.259383 3.356463 3.551138 43 H 4.719971 6.963453 3.799549 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618919 6.142593 0.000000 10 N 15.688865 14.233522 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192208 14.598071 13 C 3.609480 2.431648 1.454621 4.895386 12.339113 14 C 4.488136 2.870347 2.438682 3.775505 11.377076 15 C 4.924404 3.711818 3.270465 3.608100 10.991675 16 C 5.565826 4.207823 4.201848 4.021680 11.134751 17 C 6.147572 5.150023 5.129411 4.815613 11.372492 18 C 6.398116 5.809580 5.488329 5.079277 11.233192 19 C 5.606510 5.273221 4.685768 5.041357 11.463911 20 C 4.703041 4.188580 3.472964 4.541479 11.511483 21 C 5.780636 4.331203 3.757641 2.409539 9.954888 22 C 7.087866 5.393827 5.042955 1.300279 8.874971 23 C 9.193833 7.252277 7.176967 2.307884 7.766437 24 C 9.304451 7.564460 7.249337 1.377683 6.863678 25 C 10.632736 8.976959 8.576168 2.459519 5.388706 26 C 11.809122 10.034561 9.738484 3.740806 4.831560 27 C 13.044712 11.337143 10.974269 4.879435 3.508943 28 C 13.219843 11.685832 11.179299 5.072689 2.596043 29 C 12.190247 10.801960 10.192245 4.226143 3.509796 30 C 10.861612 9.427693 8.851503 2.840424 4.833351 31 C 14.582154 13.094843 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182811 33 H 2.152160 3.226364 2.129239 7.332001 14.510177 34 H 5.894993 4.214727 4.477260 4.116573 11.220698 35 H 7.441435 6.893989 6.567410 5.477794 10.938697 36 H 6.024826 4.877572 4.033137 2.565619 9.716587 37 H 10.052836 8.029278 8.069305 3.351046 7.730369 38 H 11.846874 9.943947 9.783191 4.094967 5.635285 39 H 13.955641 12.176028 11.877789 5.845012 3.487529 40 H 12.512568 11.281428 10.571945 4.860838 3.489038 41 H 10.084627 8.801809 8.125700 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941996 12.125116 43 H 4.147166 2.791328 2.085828 5.110492 12.428376 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621130 1.516426 0.000000 15 C 4.647903 4.124065 2.680293 1.557453 0.000000 16 C 5.049912 5.058959 3.892550 2.586948 1.483311 17 C 5.760105 5.748446 4.984271 3.820740 2.455871 18 C 6.313648 5.870169 5.296403 4.363824 2.818295 19 C 5.746442 4.919454 4.477553 3.860361 2.418093 20 C 4.810173 3.856831 3.151131 2.664017 1.473462 21 C 5.480398 4.792417 2.596563 1.471149 1.575847 22 C 6.615744 6.176488 3.879456 2.616818 2.673011 23 C 8.507635 8.405157 6.081000 4.784747 4.870117 24 C 8.801962 8.378537 6.031586 4.829488 4.729145 25 C 10.202450 9.648818 7.308522 6.184285 5.972967 26 C 11.285509 10.869166 8.485106 7.328248 7.194296 27 C 12.578947 12.061827 9.689608 8.579903 8.373459 28 C 12.890046 12.166691 9.868010 8.845867 8.517307 29 C 11.963996 11.098970 8.885351 7.934001 7.524286 30 C 10.598085 9.794288 7.557697 6.563159 6.189218 31 C 14.290102 13.506024 11.229967 10.244082 9.880319 32 H 1.080290 3.136232 4.463325 4.878590 5.415052 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147541 5.493079 4.171405 2.767515 2.225507 35 H 7.380578 6.918970 6.322497 5.350971 3.796150 36 H 5.950125 4.885927 2.759039 2.183465 2.210291 37 H 9.279432 9.328200 7.024294 5.724353 5.842019 38 H 11.210368 10.981389 8.581487 7.379696 7.365469 39 H 13.431308 13.001469 10.604254 9.474262 9.314100 40 H 12.396160 11.381504 9.273448 8.418418 7.926505 41 H 9.922810 8.983638 6.847482 5.938804 5.480171 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898658 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626883 2.650190 22 C 3.092062 4.135610 4.650920 4.581426 3.877634 23 C 4.717874 5.570413 6.309119 6.613156 6.136978 24 C 4.832084 5.572786 6.002652 6.183071 5.778276 25 C 6.092418 6.659704 6.901203 7.105745 6.848083 26 C 7.170090 7.726134 8.081708 8.394978 8.155446 27 C 8.378343 8.831578 9.054287 9.368284 9.219862 28 C 8.653519 9.007889 9.004707 9.229042 9.165629 29 C 7.795550 8.123123 7.972049 8.082820 8.033421 30 C 6.481374 6.907539 6.852152 6.937577 6.791328 31 C 10.020870 10.304050 10.217781 10.446450 10.450536 32 H 5.575785 6.209419 6.889925 6.476504 5.649835 33 H 5.543326 6.148782 6.025352 4.906032 3.891012 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370382 3.695235 2.727876 37 H 5.536808 6.331524 7.160074 7.571318 7.140293 38 H 7.223358 7.854070 8.393061 8.769647 8.466649 39 H 9.243776 9.698668 9.993608 10.365042 10.216818 40 H 8.290494 8.529842 8.197555 8.226331 8.252814 41 H 5.926660 6.327065 6.120540 6.070865 5.926292 42 H 4.311575 5.250157 5.265749 4.247096 2.947454 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307777 7.332212 9.053350 9.470002 10.900772 33 H 5.003437 6.454747 8.788991 8.599177 9.773289 34 H 2.963985 3.065763 4.268611 4.684813 6.032758 35 H 4.862155 5.264422 6.676026 6.282075 6.995313 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733546 4.038671 2.675805 2.146680 42 H 2.751550 4.143829 6.478744 6.199405 7.343642 43 H 3.082649 4.110010 6.087919 6.127012 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243358 13.627510 12.754988 11.378654 33 H 11.051228 12.174176 12.159948 11.019246 9.770189 34 H 6.964207 8.243504 8.690978 7.976413 6.645845 35 H 8.124492 8.980932 8.850519 7.836024 6.842582 36 H 6.262160 7.326722 7.310501 6.225616 4.935252 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716924 9.742165 8.658658 7.391400 43 H 8.490030 9.705111 9.958726 9.056287 7.743277 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088227 5.542227 6.116193 0.000000 35 H 9.977867 7.926786 7.016515 4.185971 0.000000 36 H 8.629798 6.874839 4.862094 3.974841 5.106800 37 H 6.624618 9.746137 9.766715 4.959506 7.468621 38 H 4.587105 11.773280 11.261071 6.856928 8.500036 39 H 2.673357 14.056236 13.152373 9.028191 9.903569 40 H 2.673816 13.231930 11.204445 8.591782 7.996006 41 H 4.601124 10.751183 8.889218 6.242718 6.149325 42 H 11.050383 5.193886 2.567922 4.796740 6.233327 43 H 11.319862 4.805310 3.522062 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611042 2.251687 0.000000 39 H 8.325660 4.699124 2.460952 0.000000 40 H 6.548778 6.332364 4.958548 4.300514 0.000000 41 H 4.133225 4.785239 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829329 10.683392 8.927346 43 H 3.234456 6.967944 8.516888 10.571797 9.498310 41 42 43 41 H 0.000000 42 H 6.577019 0.000000 43 H 7.120521 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267962 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490692903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000025 -0.000015 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2343 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2489. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1774 1311. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000326 -0.000000218 -0.000000828 2 9 -0.000000332 0.000000634 0.000000396 3 9 -0.000000586 0.000001423 0.000000617 4 8 0.000000253 0.000000936 -0.000000839 5 1 0.000000065 0.000001314 -0.000000890 6 7 -0.000000443 0.000002761 -0.000000309 7 7 -0.000000054 0.000001937 -0.000000832 8 7 -0.000000320 0.000001969 -0.000000394 9 7 0.000000128 -0.000000603 -0.000000065 10 7 0.000000469 -0.000003625 0.000000923 11 6 -0.000000338 0.000002586 -0.000000644 12 6 -0.000000407 0.000002243 -0.000000251 13 6 -0.000000158 0.000001339 -0.000000382 14 6 -0.000000113 0.000000723 -0.000000351 15 6 -0.000000182 0.000000914 0.000000263 16 6 -0.000000182 0.000000733 0.000000076 17 6 -0.000000354 0.000000567 0.000000492 18 6 -0.000000528 0.000000855 0.000000987 19 6 -0.000000653 0.000000885 0.000001005 20 6 -0.000000529 0.000001008 0.000000621 21 6 -0.000000034 0.000000408 -0.000000242 22 6 0.000000145 -0.000000145 -0.000000202 23 6 0.000000524 -0.000000943 -0.000000716 24 6 0.000000330 -0.000001040 -0.000000199 25 6 0.000000345 -0.000001598 -0.000000004 26 6 0.000000578 -0.000002088 -0.000000271 27 6 0.000000580 -0.000002543 0.000000021 28 6 0.000000413 -0.000002645 0.000000490 29 6 0.000000181 -0.000002189 0.000000733 30 6 0.000000152 -0.000001684 0.000000479 31 6 0.000000369 -0.000003209 0.000000640 32 1 -0.000000222 0.000002769 -0.000000899 33 1 -0.000000579 0.000002312 0.000000164 34 1 -0.000000019 0.000000627 -0.000000308 35 1 -0.000000673 0.000000435 0.000001294 36 1 -0.000000132 0.000000299 0.000000199 37 1 0.000000663 -0.000001191 -0.000000896 38 1 0.000000734 -0.000002033 -0.000000621 39 1 0.000000758 -0.000002948 -0.000000216 40 1 0.000000048 -0.000002256 0.000001089 41 1 0.000000022 -0.000001318 0.000000659 42 1 -0.000000309 0.000001316 -0.000000051 43 1 0.000000066 0.000001280 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 22 114 DE= -3.18D-12 DEPred=-2.41D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00190 0.00238 0.00302 0.00962 0.01072 Eigenvalues --- 0.01290 0.01577 0.01637 0.01708 0.01818 Eigenvalues --- 0.01871 0.01913 0.01970 0.02038 0.02081 Eigenvalues --- 0.02122 0.02145 0.02156 0.02184 0.02198 Eigenvalues --- 0.02210 0.02264 0.02272 0.02382 0.02481 Eigenvalues --- 0.02504 0.02551 0.02601 0.02639 0.03026 Eigenvalues --- 0.03360 0.03595 0.04460 0.05218 0.05690 Eigenvalues --- 0.05957 0.06435 0.06640 0.07412 0.08118 Eigenvalues --- 0.08367 0.09161 0.10315 0.11446 0.12767 Eigenvalues --- 0.14031 0.15264 0.15761 0.15890 0.15987 Eigenvalues --- 0.16000 0.16004 0.16012 0.16029 0.16178 Eigenvalues --- 0.16727 0.17331 0.18523 0.20927 0.21195 Eigenvalues --- 0.22012 0.22571 0.22919 0.23198 0.23801 Eigenvalues --- 0.23947 0.24301 0.24609 0.24932 0.24991 Eigenvalues --- 0.25287 0.25867 0.26432 0.27548 0.28635 Eigenvalues --- 0.29899 0.30629 0.31079 0.31577 0.33184 Eigenvalues --- 0.33331 0.34227 0.34402 0.34868 0.35033 Eigenvalues --- 0.35121 0.35241 0.35324 0.35406 0.35447 Eigenvalues --- 0.35471 0.35529 0.35730 0.35790 0.36075 Eigenvalues --- 0.36198 0.36557 0.38159 0.40564 0.42526 Eigenvalues --- 0.42669 0.43928 0.45088 0.45829 0.46482 Eigenvalues --- 0.46634 0.47839 0.49211 0.49419 0.49963 Eigenvalues --- 0.50999 0.51799 0.52121 0.52477 0.53651 Eigenvalues --- 0.55156 0.56087 0.57074 0.58832 0.62785 Eigenvalues --- 0.65162 0.67658 1.29976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.37522393D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90306850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 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0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.022282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606809 5.318284 7.278268 2 9 0 -1.117585 7.949383 3.830000 3 9 0 3.886701 9.618557 3.858107 4 8 0 3.104084 5.630773 4.900758 5 1 0 3.259490 5.388349 3.966184 6 7 0 5.281266 7.428694 0.957496 7 7 0 4.376832 6.028875 2.470984 8 7 0 4.959889 7.077839 3.090275 9 7 0 2.045524 7.545526 8.477220 10 7 0 -0.362060 9.394108 15.463722 11 6 0 4.592471 6.285993 1.193335 12 6 0 5.490423 7.901352 2.173736 13 6 0 4.932932 7.176713 4.541281 14 6 0 3.528681 6.933773 5.059554 15 6 0 2.414499 8.012840 4.918584 16 6 0 1.056031 7.523337 4.579224 17 6 0 0.112346 8.380448 4.146405 18 6 0 0.347016 9.811579 4.260676 19 6 0 1.636156 10.187601 4.203202 20 6 0 2.660904 9.352328 4.356315 21 6 0 3.059340 7.586273 6.291724 22 6 0 2.276059 6.926764 7.357080 23 6 0 0.975909 5.536122 8.857412 24 6 0 1.308876 6.770029 9.345531 25 6 0 0.949582 7.317670 10.667249 26 6 0 0.334652 6.521058 11.642185 27 6 0 -0.006368 7.050521 12.876491 28 6 0 0.270969 8.394678 13.152910 29 6 0 0.890041 9.199501 12.190644 30 6 0 1.225415 8.659670 10.957969 31 6 0 -0.079686 8.948465 14.433021 32 1 0 4.240162 5.626629 0.413499 33 1 0 6.002639 8.815451 2.436792 34 1 0 0.824399 6.471853 4.695381 35 1 0 -0.477007 10.448607 4.576537 36 1 0 3.686045 8.378495 6.689136 37 1 0 0.399283 4.753544 9.328241 38 1 0 0.125967 5.475433 11.443491 39 1 0 -0.481407 6.430867 13.628561 40 1 0 1.103089 10.239280 12.412098 41 1 0 1.704648 9.273149 10.204419 42 1 0 5.314116 8.155699 4.821092 43 1 0 5.575868 6.399889 4.964209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702184 5.073089 4.277819 0.977930 0.000000 6 N 7.609706 7.033327 3.892795 4.849944 4.159663 7 N 5.593564 5.976947 3.879453 2.771674 1.973411 8 N 5.646103 6.184050 2.862961 2.969152 2.552049 9 N 2.567210 5.636046 5.387355 4.192602 5.145539 10 N 9.353633 11.747405 12.360932 11.736825 12.702563 11 C 6.846681 6.505660 4.324940 4.048406 3.204886 12 C 6.914547 6.812584 2.890990 4.276306 3.808559 13 C 4.691264 6.140985 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912134 15 C 3.671663 3.696575 2.422874 2.479937 2.917024 16 C 3.528521 2.338260 3.594808 2.807081 3.128773 17 C 4.628049 1.341141 3.982686 4.132827 4.346223 18 C 5.557216 2.407968 3.567730 5.048789 5.304168 19 C 5.759092 3.568191 2.346883 4.837983 5.071904 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000287 4.699226 2.898058 3.851238 23 C 1.714405 5.956628 7.080398 4.493685 5.400064 24 C 2.543601 6.140006 6.698591 4.927138 5.886536 25 C 3.989321 7.170789 7.764352 6.382783 7.345898 26 C 4.702002 8.073373 9.099639 7.342289 8.292086 27 C 6.078082 9.158699 10.152933 8.677726 9.634428 28 C 6.764620 9.436261 10.048122 9.152252 10.117569 29 C 6.301510 8.688712 8.864917 8.413099 9.369146 30 C 4.985030 7.536717 7.642640 7.028046 7.982735 31 C 8.198352 10.700442 11.314153 10.583361 11.548991 32 H 7.358986 6.765583 5.284482 4.628842 3.693246 33 H 7.415753 7.306757 2.672509 4.961343 4.648541 34 H 2.934995 2.589070 4.469952 2.438557 2.763219 35 H 6.161319 2.685848 4.499675 6.011726 6.319822 36 H 3.746357 5.606573 3.097215 3.329707 4.066619 37 H 2.445289 6.537961 8.108810 5.261947 6.110271 38 H 4.423423 8.101364 9.425850 7.190318 8.107815 39 H 6.776777 9.935915 11.167072 9.469448 10.413581 40 H 7.129246 9.155732 9.016904 9.036733 9.975723 41 H 4.920659 7.095814 6.719846 6.584386 7.511643 42 H 5.275677 6.510884 2.259381 3.356463 3.551139 43 H 4.719976 6.963453 3.799549 2.589456 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618920 6.142592 0.000000 10 N 15.688868 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895382 12.339104 14 C 4.488138 2.870348 2.438682 3.775505 11.377075 15 C 4.924409 3.711821 3.270467 3.608104 10.991684 16 C 5.565831 4.207827 4.201850 4.021687 11.134769 17 C 6.147578 5.150026 5.129413 4.815624 11.372521 18 C 6.398122 5.809584 5.488330 5.079288 11.233223 19 C 5.606515 5.273224 4.685769 5.041366 11.463935 20 C 4.703045 4.188582 3.472965 4.541485 11.511496 21 C 5.780638 4.331204 3.757641 2.409539 9.954888 22 C 7.087868 5.393829 5.042955 1.300279 8.874971 23 C 9.193835 7.252279 7.176968 2.307884 7.766437 24 C 9.304454 7.564461 7.249336 1.377683 6.863678 25 C 10.632738 8.976959 8.576166 2.459519 5.388706 26 C 11.809123 10.034560 9.738480 3.740805 4.831560 27 C 13.044713 11.337142 10.974265 4.879434 3.508943 28 C 13.219846 11.685832 11.179296 5.072689 2.596043 29 C 12.190251 10.801961 10.192243 4.226143 3.509796 30 C 10.861616 9.427695 8.851503 2.840425 4.833351 31 C 14.582157 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182816 33 H 2.152160 3.226364 2.129239 7.332001 14.510173 34 H 5.894997 4.214730 4.477261 4.116580 11.220714 35 H 7.441441 6.893993 6.567411 5.477806 10.938737 36 H 6.024828 4.877572 4.033136 2.565617 9.716583 37 H 10.052838 8.029280 8.069306 3.351046 7.730369 38 H 11.846874 9.943945 9.783186 4.094966 5.635285 39 H 13.955642 12.176026 11.877784 5.845011 3.487529 40 H 12.512572 11.281430 10.571944 4.860839 3.489038 41 H 10.084632 8.801812 8.125702 2.466595 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125106 43 H 4.147165 2.791328 2.085828 5.110485 12.428359 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621131 1.516426 0.000000 15 C 4.647907 4.124068 2.680293 1.557453 0.000000 16 C 5.049917 5.058962 3.892550 2.586948 1.483312 17 C 5.760111 5.748450 4.984270 3.820740 2.455872 18 C 6.313654 5.870173 5.296403 4.363825 2.818296 19 C 5.746446 4.919456 4.477552 3.860361 2.418093 20 C 4.810177 3.856833 3.151130 2.664017 1.473462 21 C 5.480400 4.792418 2.596562 1.471149 1.575846 22 C 6.615746 6.176489 3.879455 2.616818 2.673011 23 C 8.507638 8.405158 6.081000 4.784747 4.870117 24 C 8.801965 8.378537 6.031583 4.829487 4.729148 25 C 10.202452 9.648818 7.308517 6.184284 5.972971 26 C 11.285510 10.869164 8.485099 7.328246 7.194302 27 C 12.578949 12.061825 9.689600 8.579902 8.373466 28 C 12.890048 12.166690 9.868003 8.845866 8.517314 29 C 11.964000 11.098971 8.885347 7.934002 7.524293 30 C 10.598089 9.794290 7.557694 6.563159 6.189223 31 C 14.290105 13.506023 11.229959 10.244081 9.880327 32 H 1.080290 3.136232 4.463325 4.878592 5.415057 33 H 3.151653 1.080343 2.873779 4.066947 4.436014 34 H 5.147546 5.493082 4.171405 2.767514 2.225507 35 H 7.380584 6.918973 6.322497 5.350972 3.796151 36 H 5.950126 4.885928 2.759037 2.183465 2.210291 37 H 9.279435 9.328202 7.024294 5.724353 5.842019 38 H 11.210368 10.981386 8.581478 7.379693 7.365475 39 H 13.431309 13.001466 10.604245 9.474260 9.314108 40 H 12.396165 11.381506 9.273445 8.418419 7.926511 41 H 9.922814 8.983641 6.847481 5.938806 5.480175 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626883 2.650190 22 C 3.092063 4.135612 4.650923 4.581428 3.877635 23 C 4.717875 5.570415 6.309122 6.613157 6.136979 24 C 4.832090 5.572795 6.002662 6.183078 5.778280 25 C 6.092429 6.659720 6.901221 7.105757 6.848090 26 C 7.170103 7.726155 8.081730 8.394994 8.155455 27 C 8.378359 8.831603 9.054314 9.368303 9.219873 28 C 8.653534 9.007913 9.004733 9.229061 9.165640 29 C 7.795562 8.123142 7.972070 8.082837 8.033431 30 C 6.481384 6.907554 6.852169 6.937590 6.791336 31 C 10.020887 10.304077 10.217811 10.446472 10.450548 32 H 5.575791 6.209426 6.889932 6.476509 5.649840 33 H 5.543329 6.148784 6.025354 4.906034 3.891014 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727878 37 H 5.536808 6.331524 7.160074 7.571318 7.140294 38 H 7.223372 7.854092 8.393084 8.769662 8.466657 39 H 9.243793 9.698695 9.993636 10.365062 10.216829 40 H 8.290505 8.529860 8.197576 8.226348 8.252824 41 H 5.926666 6.327075 6.120552 6.070874 5.926298 42 H 4.311574 5.250155 5.265747 4.247094 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307779 7.332214 9.053353 9.470005 10.900776 33 H 5.003437 6.454747 8.788991 8.599176 9.773287 34 H 2.963985 3.065764 4.268612 4.684819 6.032768 35 H 4.862157 5.264425 6.676029 6.282087 6.995333 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292934 4.840249 2.722845 2.734353 2.162112 39 H 8.228064 6.868843 5.068352 4.654513 3.406394 40 H 6.951571 6.156446 5.896750 4.634855 3.406445 41 H 4.471009 3.733547 4.038670 2.675805 2.146679 42 H 2.751549 4.143827 6.478743 6.199401 7.343636 43 H 3.082648 4.110008 6.087918 6.127006 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922097 13.243363 13.627515 12.754993 11.378659 33 H 11.051225 12.174172 12.159945 11.019245 9.770189 34 H 6.964220 8.243519 8.690992 7.976424 6.645854 35 H 8.124519 8.980964 8.850551 7.836051 6.842602 36 H 6.262156 7.326718 7.310498 6.225614 4.935251 37 H 2.912494 4.246261 5.282273 5.310435 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602001 9.716914 9.742157 8.658652 7.391395 43 H 8.490017 9.705096 9.958713 9.056277 7.743269 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088242 5.542233 6.116195 0.000000 35 H 9.977904 7.926793 7.016517 4.185971 0.000000 36 H 8.629795 6.874840 4.862094 3.974841 5.106803 37 H 6.624617 9.746140 9.766716 4.959506 7.468622 38 H 4.587105 11.773282 11.261066 6.856942 8.500064 39 H 2.673357 14.056239 13.152367 9.028207 9.903605 40 H 2.673816 13.231937 11.204446 8.591793 7.996032 41 H 4.601125 10.751188 8.889220 6.242724 6.149339 42 H 11.050374 5.193886 2.567922 4.796739 6.233325 43 H 11.319847 4.805310 3.522060 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611037 2.251690 0.000000 39 H 8.325655 4.699125 2.460953 0.000000 40 H 6.548777 6.332363 4.958549 4.300514 0.000000 41 H 4.133226 4.785237 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829319 10.683381 8.927342 43 H 3.234453 6.967945 8.516873 10.571780 9.498301 41 42 43 41 H 0.000000 42 H 6.577018 0.000000 43 H 7.120517 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485556364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000021 0.000012 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3266 346. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000000254 -0.000000789 2 9 -0.000000235 0.000000651 0.000000451 3 9 -0.000000548 0.000001429 0.000000605 4 8 0.000000126 0.000000911 -0.000000797 5 1 0.000000101 0.000001277 -0.000000948 6 7 -0.000000515 0.000002781 -0.000000394 7 7 -0.000000045 0.000002097 -0.000000734 8 7 -0.000000272 0.000001818 -0.000000462 9 7 0.000000095 -0.000000574 -0.000000013 10 7 0.000000402 -0.000003615 0.000000852 11 6 -0.000000341 0.000002503 -0.000000666 12 6 -0.000000429 0.000002286 -0.000000046 13 6 -0.000000089 0.000001329 -0.000000445 14 6 -0.000000014 0.000000901 -0.000000365 15 6 -0.000000161 0.000000775 0.000000104 16 6 -0.000000209 0.000000699 0.000000037 17 6 -0.000000479 0.000000829 0.000000431 18 6 -0.000000566 0.000000603 0.000001026 19 6 -0.000000665 0.000000960 0.000001038 20 6 -0.000000560 0.000001060 0.000000614 21 6 -0.000000051 0.000000372 -0.000000076 22 6 0.000000147 -0.000000160 -0.000000223 23 6 0.000000515 -0.000000934 -0.000000663 24 6 0.000000338 -0.000001069 -0.000000270 25 6 0.000000372 -0.000001615 0.000000007 26 6 0.000000548 -0.000002071 -0.000000233 27 6 0.000000561 -0.000002643 -0.000000066 28 6 0.000000398 -0.000002668 0.000000432 29 6 0.000000222 -0.000002173 0.000000679 30 6 0.000000210 -0.000001667 0.000000486 31 6 0.000000412 -0.000003152 0.000000814 32 1 -0.000000250 0.000002776 -0.000000937 33 1 -0.000000566 0.000002321 0.000000129 34 1 -0.000000016 0.000000570 -0.000000298 35 1 -0.000000632 0.000000436 0.000001298 36 1 -0.000000145 0.000000344 0.000000178 37 1 0.000000674 -0.000001188 -0.000000922 38 1 0.000000702 -0.000002021 -0.000000629 39 1 0.000000722 -0.000002942 -0.000000217 40 1 0.000000055 -0.000002232 0.000001099 41 1 0.000000032 -0.000001323 0.000000687 42 1 -0.000000270 0.000001283 -0.000000046 43 1 0.000000014 0.000001289 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000052 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 22 115 DE= 5.46D-12 DEPred=-2.02D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00221 0.00288 0.00947 0.01068 Eigenvalues --- 0.01295 0.01567 0.01641 0.01704 0.01816 Eigenvalues --- 0.01873 0.01913 0.01966 0.02035 0.02082 Eigenvalues --- 0.02122 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02264 0.02272 0.02371 0.02479 Eigenvalues --- 0.02504 0.02551 0.02600 0.02637 0.02991 Eigenvalues --- 0.03298 0.03573 0.04453 0.05182 0.05696 Eigenvalues --- 0.05957 0.06443 0.06608 0.07436 0.08101 Eigenvalues --- 0.08375 0.09160 0.10358 0.11358 0.12838 Eigenvalues --- 0.13985 0.15332 0.15748 0.15882 0.15987 Eigenvalues --- 0.16002 0.16004 0.16012 0.16031 0.16183 Eigenvalues --- 0.16723 0.17305 0.18531 0.20926 0.21165 Eigenvalues --- 0.22013 0.22586 0.22920 0.23168 0.23794 Eigenvalues --- 0.23949 0.24294 0.24603 0.24920 0.24990 Eigenvalues --- 0.25277 0.25871 0.26427 0.27542 0.28672 Eigenvalues --- 0.29921 0.30679 0.31125 0.31591 0.33141 Eigenvalues --- 0.33348 0.34284 0.34475 0.34871 0.35035 Eigenvalues --- 0.35115 0.35243 0.35325 0.35407 0.35446 Eigenvalues --- 0.35469 0.35537 0.35730 0.35803 0.36075 Eigenvalues --- 0.36273 0.36581 0.38198 0.40603 0.42526 Eigenvalues --- 0.42700 0.43931 0.45050 0.45832 0.46487 Eigenvalues --- 0.46641 0.47841 0.49226 0.49459 0.50023 Eigenvalues --- 0.50957 0.51861 0.52124 0.52477 0.53774 Eigenvalues --- 0.55197 0.56122 0.57128 0.58836 0.62790 Eigenvalues --- 0.65171 0.67909 1.29989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.49794255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20515 0.79485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 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D109 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.065071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606825 5.318277 7.278274 2 9 0 -1.117585 7.949382 3.830014 3 9 0 3.886702 9.618557 3.858110 4 8 0 3.104088 5.630772 4.900757 5 1 0 3.259492 5.388348 3.966184 6 7 0 5.281254 7.428699 0.957491 7 7 0 4.376827 6.028877 2.470980 8 7 0 4.959887 7.077840 3.090270 9 7 0 2.045530 7.545524 8.477221 10 7 0 -0.362080 9.394117 15.463711 11 6 0 4.592460 6.285997 1.193331 12 6 0 5.490416 7.901355 2.173730 13 6 0 4.932935 7.176712 4.541276 14 6 0 3.528686 6.933772 5.059554 15 6 0 2.414503 8.012838 4.918587 16 6 0 1.056034 7.523336 4.579230 17 6 0 0.112347 8.380447 4.146416 18 6 0 0.347017 9.811577 4.260688 19 6 0 1.636157 10.187601 4.203211 20 6 0 2.660906 9.352327 4.356320 21 6 0 3.059347 7.586270 6.291725 22 6 0 2.276069 6.926761 7.357082 23 6 0 0.975922 5.536117 8.857416 24 6 0 1.308884 6.770026 9.345533 25 6 0 0.949585 7.317669 10.667248 26 6 0 0.334643 6.521061 11.642180 27 6 0 -0.006382 7.050526 12.876484 28 6 0 0.270961 8.394682 13.152904 29 6 0 0.890044 9.199501 12.190642 30 6 0 1.225423 8.659668 10.957970 31 6 0 -0.079700 8.948471 14.433013 32 1 0 4.240148 5.626634 0.413495 33 1 0 6.002631 8.815454 2.436786 34 1 0 0.824402 6.471851 4.695387 35 1 0 -0.477005 10.448605 4.576553 36 1 0 3.686052 8.378493 6.689136 37 1 0 0.399300 4.753537 9.328246 38 1 0 0.125952 5.475438 11.443485 39 1 0 -0.481429 6.430875 13.628551 40 1 0 1.103096 10.239279 12.412097 41 1 0 1.704664 9.273144 10.204422 42 1 0 5.314121 8.155698 4.821088 43 1 0 5.575872 6.399887 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122072 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934062 4.195478 0.000000 5 H 3.702183 5.073090 4.277820 0.977930 0.000000 6 N 7.609704 7.033323 3.892794 4.849943 4.159662 7 N 5.593562 5.976946 3.879454 2.771673 1.973411 8 N 5.646101 6.184050 2.862961 2.969152 2.552048 9 N 2.567210 5.636038 5.387353 4.192602 5.145539 10 N 9.353633 11.747381 12.360926 11.736826 12.702563 11 C 6.846680 6.505657 4.324940 4.048405 3.204885 12 C 6.914545 6.812581 2.890989 4.276306 3.808558 13 C 4.691262 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963058 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917024 16 C 3.528525 2.338260 3.594809 2.807081 3.128774 17 C 4.628054 1.341141 3.982686 4.132827 4.346224 18 C 5.557219 2.407968 3.567730 5.048788 5.304168 19 C 5.759095 3.568192 2.346883 4.837983 5.071906 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000285 4.699225 2.898057 3.851237 23 C 1.714405 5.956626 7.080397 4.493684 5.400063 24 C 2.543601 6.139998 6.698589 4.927138 5.886536 25 C 3.989321 7.170776 7.764349 6.382783 7.345898 26 C 4.702002 8.073352 9.099635 7.342290 8.292087 27 C 6.078082 9.158675 10.152929 8.677727 9.634429 28 C 6.764620 9.436240 10.048117 9.152253 10.117569 29 C 6.301511 8.688698 8.864912 8.413099 9.369145 30 C 4.985030 7.536707 7.642636 7.028045 7.982734 31 C 8.198352 10.700419 11.314148 10.583361 11.548991 32 H 7.358985 6.765580 5.284482 4.628841 3.693245 33 H 7.415751 7.306754 2.672507 4.961342 4.648541 34 H 2.935000 2.589070 4.469953 2.438557 2.763219 35 H 6.161323 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606572 3.097213 3.329707 4.066619 37 H 2.445289 6.537960 8.108810 5.261946 6.110270 38 H 4.423423 8.101341 9.425847 7.190320 8.107817 39 H 6.776777 9.935888 11.167068 9.469450 10.413582 40 H 7.129246 9.155720 9.016898 9.036732 9.975722 41 H 4.920660 7.095810 6.719843 6.584385 7.511641 42 H 5.275676 6.510886 2.259383 3.356463 3.551138 43 H 4.719973 6.963453 3.799549 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618920 6.142593 0.000000 10 N 15.688866 14.233522 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192208 14.598070 13 C 3.609480 2.431648 1.454621 4.895384 12.339110 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924405 3.711820 3.270466 3.608101 10.991678 16 C 5.565827 4.207825 4.201849 4.021682 11.134756 17 C 6.147573 5.150025 5.129412 4.815616 11.372501 18 C 6.398118 5.809583 5.488330 5.079280 11.233201 19 C 5.606512 5.273223 4.685769 5.041360 11.463918 20 C 4.703042 4.188582 3.472965 4.541481 11.511487 21 C 5.780636 4.331204 3.757641 2.409539 9.954888 22 C 7.087867 5.393828 5.042955 1.300279 8.874971 23 C 9.193833 7.252278 7.176968 2.307884 7.766437 24 C 9.304452 7.564460 7.249337 1.377683 6.863678 25 C 10.632736 8.976959 8.576167 2.459519 5.388706 26 C 11.809122 10.034561 9.738483 3.740806 4.831560 27 C 13.044712 11.337143 10.974268 4.879435 3.508943 28 C 13.219844 11.685833 11.179298 5.072689 2.596043 29 C 12.190248 10.801960 10.192244 4.226143 3.509796 30 C 10.861613 9.427694 8.851503 2.840424 4.833351 31 C 14.582155 13.094843 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182813 33 H 2.152160 3.226364 2.129239 7.332001 14.510175 34 H 5.894994 4.214729 4.477260 4.116576 11.220704 35 H 7.441437 6.893992 6.567410 5.477797 10.938709 36 H 6.024827 4.877572 4.033136 2.565618 9.716585 37 H 10.052836 8.029279 8.069306 3.351046 7.730369 38 H 11.846874 9.943947 9.783190 4.094967 5.635285 39 H 13.955642 12.176028 11.877788 5.845012 3.487529 40 H 12.512569 11.281428 10.571944 4.860838 3.489038 41 H 10.084628 8.801810 8.125700 2.466594 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125113 43 H 4.147166 2.791328 2.085828 5.110490 12.428370 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647904 4.124065 2.680293 1.557453 0.000000 16 C 5.049914 5.058959 3.892550 2.586948 1.483311 17 C 5.760108 5.748447 4.984271 3.820740 2.455871 18 C 6.313651 5.870170 5.296403 4.363824 2.818295 19 C 5.746444 4.919454 4.477553 3.860361 2.418093 20 C 4.810175 3.856831 3.151131 2.664017 1.473462 21 C 5.480399 4.792417 2.596563 1.471149 1.575847 22 C 6.615745 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081000 4.784747 4.870117 24 C 8.801963 8.378537 6.031585 4.829488 4.729146 25 C 10.202451 9.648818 7.308521 6.184285 5.972968 26 C 11.285509 10.869166 8.485105 7.328248 7.194298 27 C 12.578948 12.061826 9.689606 8.579903 8.373461 28 C 12.890047 12.166690 9.868008 8.845866 8.517309 29 C 11.963998 11.098970 8.885349 7.934001 7.524289 30 C 10.598086 9.794288 7.557695 6.563158 6.189220 31 C 14.290103 13.506024 11.229964 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147543 5.493079 4.171405 2.767515 2.225507 35 H 7.380581 6.918970 6.322497 5.350971 3.796151 36 H 5.950125 4.885927 2.759039 2.183465 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842019 38 H 11.210368 10.981389 8.581486 7.379696 7.365470 39 H 13.431308 13.001468 10.604252 9.474262 9.314102 40 H 12.396161 11.381504 9.273446 8.418418 7.926507 41 H 9.922811 8.983638 6.847480 5.938804 5.480173 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898658 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092063 4.135611 4.650921 4.581426 3.877634 23 C 4.717874 5.570413 6.309120 6.613156 6.136978 24 C 4.832086 5.572789 6.002655 6.183073 5.778277 25 C 6.092421 6.659709 6.901208 7.105748 6.848085 26 C 7.170093 7.726139 8.081713 8.394981 8.155448 27 C 8.378347 8.831584 9.054294 9.368288 9.219865 28 C 8.653524 9.007896 9.004714 9.229047 9.165632 29 C 7.795555 8.123130 7.972056 8.082826 8.033425 30 C 6.481379 6.907545 6.852158 6.937582 6.791331 31 C 10.020876 10.304058 10.217790 10.446456 10.450539 32 H 5.575787 6.209422 6.889929 6.476507 5.649838 33 H 5.543326 6.148781 6.025351 4.906032 3.891012 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370383 3.695235 2.727876 37 H 5.536808 6.331523 7.160073 7.571317 7.140293 38 H 7.223360 7.854074 8.393065 8.769649 8.466650 39 H 9.243780 9.698674 9.993614 10.365046 10.216820 40 H 8.290499 8.529850 8.197564 8.226338 8.252818 41 H 5.926664 6.327071 6.120547 6.070870 5.926295 42 H 4.311575 5.250156 5.265748 4.247095 2.947453 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307777 7.332213 9.053351 9.470003 10.900773 33 H 5.003436 6.454747 8.788991 8.599176 9.773288 34 H 2.963985 3.065763 4.268612 4.684815 6.032762 35 H 4.862156 5.264422 6.676026 6.282078 6.995319 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722844 2.734353 2.162113 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896750 4.634855 3.406445 41 H 4.471007 3.733546 4.038671 2.675805 2.146679 42 H 2.751550 4.143828 6.478743 6.199404 7.343640 43 H 3.082649 4.110009 6.087919 6.127010 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627512 12.754990 11.378656 33 H 11.051227 12.174174 12.159946 11.019245 9.770188 34 H 6.964211 8.243508 8.690983 7.976418 6.645849 35 H 8.124498 8.980940 8.850528 7.836034 6.842590 36 H 6.262160 7.326721 7.310500 6.225615 4.935251 37 H 2.912493 4.246261 5.282274 5.310436 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602008 9.716921 9.742163 8.658655 7.391397 43 H 8.490027 9.705107 9.958722 9.056283 7.743273 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088232 5.542229 6.116193 0.000000 35 H 9.977878 7.926789 7.016514 4.185971 0.000000 36 H 8.629797 6.874840 4.862094 3.974841 5.106801 37 H 6.624618 9.746138 9.766715 4.959506 7.468621 38 H 4.587105 11.773281 11.261070 6.856931 8.500041 39 H 2.673357 14.056237 13.152371 9.028195 9.903577 40 H 2.673816 13.231933 11.204444 8.591787 7.996017 41 H 4.601124 10.751185 8.889217 6.242722 6.149333 42 H 11.050380 5.193886 2.567922 4.796740 6.233326 43 H 11.319857 4.805310 3.522062 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611042 2.251687 0.000000 39 H 8.325659 4.699124 2.460952 0.000000 40 H 6.548776 6.332364 4.958548 4.300514 0.000000 41 H 4.133224 4.785239 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829327 10.683390 8.927343 43 H 3.234455 6.967945 8.516886 10.571793 9.498305 41 42 43 41 H 0.000000 42 H 6.577017 0.000000 43 H 7.120518 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489074817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000016 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000000209 -0.000000829 2 9 -0.000000295 0.000000632 0.000000405 3 9 -0.000000587 0.000001426 0.000000616 4 8 0.000000209 0.000000933 -0.000000823 5 1 0.000000079 0.000001299 -0.000000911 6 7 -0.000000432 0.000002735 -0.000000339 7 7 -0.000000079 0.000002006 -0.000000788 8 7 -0.000000332 0.000001910 -0.000000413 9 7 0.000000168 -0.000000604 -0.000000066 10 7 0.000000475 -0.000003634 0.000000914 11 6 -0.000000297 0.000002572 -0.000000651 12 6 -0.000000433 0.000002264 -0.000000204 13 6 -0.000000145 0.000001334 -0.000000403 14 6 -0.000000088 0.000000788 -0.000000336 15 6 -0.000000167 0.000000885 0.000000236 16 6 -0.000000204 0.000000737 0.000000072 17 6 -0.000000383 0.000000645 0.000000469 18 6 -0.000000561 0.000000777 0.000000974 19 6 -0.000000664 0.000000902 0.000001003 20 6 -0.000000505 0.000001011 0.000000642 21 6 -0.000000053 0.000000393 -0.000000188 22 6 0.000000140 -0.000000138 -0.000000205 23 6 0.000000510 -0.000000948 -0.000000712 24 6 0.000000325 -0.000001059 -0.000000220 25 6 0.000000344 -0.000001596 0.000000003 26 6 0.000000573 -0.000002093 -0.000000239 27 6 0.000000604 -0.000002543 0.000000018 28 6 0.000000411 -0.000002663 0.000000475 29 6 0.000000166 -0.000002193 0.000000736 30 6 0.000000148 -0.000001659 0.000000478 31 6 0.000000376 -0.000003197 0.000000653 32 1 -0.000000223 0.000002763 -0.000000907 33 1 -0.000000573 0.000002320 0.000000158 34 1 -0.000000019 0.000000602 -0.000000303 35 1 -0.000000656 0.000000437 0.000001290 36 1 -0.000000139 0.000000307 0.000000191 37 1 0.000000660 -0.000001188 -0.000000905 38 1 0.000000740 -0.000002035 -0.000000622 39 1 0.000000777 -0.000002951 -0.000000213 40 1 0.000000036 -0.000002249 0.000001083 41 1 0.000000003 -0.000001312 0.000000653 42 1 -0.000000297 0.000001305 -0.000000051 43 1 0.000000049 0.000001288 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000032 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 22 116 DE= 4.09D-12 DEPred=-1.07D-11 R=-3.84D-01 Trust test=-3.84D-01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00210 0.00249 0.00350 0.00959 0.01072 Eigenvalues --- 0.01294 0.01575 0.01638 0.01708 0.01818 Eigenvalues --- 0.01871 0.01911 0.01973 0.02041 0.02082 Eigenvalues --- 0.02121 0.02145 0.02156 0.02185 0.02198 Eigenvalues --- 0.02210 0.02264 0.02273 0.02380 0.02487 Eigenvalues --- 0.02504 0.02551 0.02600 0.02642 0.03044 Eigenvalues --- 0.03431 0.03619 0.04465 0.05206 0.05688 Eigenvalues --- 0.05957 0.06437 0.06647 0.07355 0.08119 Eigenvalues --- 0.08364 0.09159 0.10326 0.11445 0.12773 Eigenvalues --- 0.14009 0.15272 0.15754 0.15886 0.15986 Eigenvalues --- 0.16000 0.16004 0.16012 0.16030 0.16178 Eigenvalues --- 0.16729 0.17327 0.18538 0.20922 0.21195 Eigenvalues --- 0.22012 0.22573 0.22913 0.23207 0.23793 Eigenvalues --- 0.23945 0.24297 0.24604 0.24935 0.24989 Eigenvalues --- 0.25290 0.25860 0.26425 0.27541 0.28651 Eigenvalues --- 0.29886 0.30628 0.31045 0.31561 0.33181 Eigenvalues --- 0.33332 0.34215 0.34397 0.34871 0.35034 Eigenvalues --- 0.35115 0.35245 0.35325 0.35406 0.35447 Eigenvalues --- 0.35471 0.35532 0.35727 0.35788 0.36075 Eigenvalues --- 0.36195 0.36571 0.38137 0.40585 0.42526 Eigenvalues --- 0.42708 0.43950 0.45020 0.45826 0.46486 Eigenvalues --- 0.46612 0.47837 0.49219 0.49387 0.49931 Eigenvalues --- 0.50994 0.51774 0.52127 0.52477 0.53650 Eigenvalues --- 0.55157 0.56086 0.57070 0.58825 0.62786 Eigenvalues --- 0.65170 0.67631 1.29974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.58956494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10444656D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11828 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 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-0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.088601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606787 5.318292 7.278262 2 9 0 -1.117585 7.949383 3.829979 3 9 0 3.886701 9.618557 3.858105 4 8 0 3.104078 5.630775 4.900758 5 1 0 3.259486 5.388350 3.966185 6 7 0 5.281283 7.428687 0.957504 7 7 0 4.376836 6.028874 2.470989 8 7 0 4.959892 7.077838 3.090281 9 7 0 2.045516 7.545529 8.477219 10 7 0 -0.362033 9.394097 15.463737 11 6 0 4.592484 6.285988 1.193342 12 6 0 5.490434 7.901347 2.173744 13 6 0 4.932928 7.176715 4.541287 14 6 0 3.528675 6.933775 5.059555 15 6 0 2.414494 8.012843 4.918581 16 6 0 1.056028 7.523340 4.579215 17 6 0 0.112345 8.380449 4.146389 18 6 0 0.347014 9.811580 4.260657 19 6 0 1.636154 10.187601 4.203189 20 6 0 2.660902 9.352329 4.356309 21 6 0 3.059330 7.586277 6.291722 22 6 0 2.276047 6.926769 7.357077 23 6 0 0.975891 5.536130 8.857407 24 6 0 1.308866 6.770033 9.345529 25 6 0 0.949579 7.317671 10.667250 26 6 0 0.334665 6.521054 11.642192 27 6 0 -0.006348 7.050514 12.876501 28 6 0 0.270980 8.394673 13.152917 29 6 0 0.890036 9.199501 12.190646 30 6 0 1.225402 8.659673 10.957968 31 6 0 -0.079666 8.948456 14.433033 32 1 0 4.240178 5.626623 0.413505 33 1 0 6.002650 8.815446 2.436802 34 1 0 0.824394 6.471855 4.695373 35 1 0 -0.477010 10.448609 4.576514 36 1 0 3.686035 8.378497 6.689136 37 1 0 0.399261 4.753554 9.328235 38 1 0 0.125989 5.475427 11.443500 39 1 0 -0.481373 6.430855 13.628576 40 1 0 1.103077 10.239282 12.412098 41 1 0 1.704623 9.273156 10.204413 42 1 0 5.314110 8.155702 4.821098 43 1 0 5.575863 6.399892 4.964220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122060 0.000000 3 F 5.948761 5.275397 0.000000 4 O 2.827021 4.934061 4.195477 0.000000 5 H 3.702185 5.073085 4.277818 0.977930 0.000000 6 N 7.609709 7.033331 3.892797 4.849945 4.159664 7 N 5.593565 5.976945 3.879452 2.771674 1.973412 8 N 5.646104 6.184049 2.862960 2.969152 2.552050 9 N 2.567210 5.636058 5.387358 4.192602 5.145539 10 N 9.353632 11.747442 12.360939 11.736824 12.702563 11 C 6.846683 6.505661 4.324939 4.048406 3.204887 12 C 6.914549 6.812587 2.890993 4.276307 3.808560 13 C 4.691266 6.140984 2.742977 2.421537 2.515829 14 C 3.350537 4.912337 2.963059 1.379605 1.912134 15 C 3.671660 3.696575 2.422874 2.479938 2.917024 16 C 3.528516 2.338260 3.594808 2.807081 3.128772 17 C 4.628044 1.341141 3.982686 4.132826 4.346220 18 C 5.557211 2.407968 3.567730 5.048789 5.304165 19 C 5.759089 3.568191 2.346882 4.837982 5.071902 20 C 5.091406 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861959 3.276767 2.400161 3.206098 22 C 1.743937 5.000290 4.699227 2.898058 3.851238 23 C 1.714405 5.956632 7.080399 4.493686 5.400065 24 C 2.543601 6.140019 6.698593 4.927138 5.886536 25 C 3.989321 7.170809 7.764356 6.382783 7.345898 26 C 4.702002 8.073403 9.099643 7.342287 8.292085 27 C 6.078082 9.158733 10.152939 8.677724 9.634428 28 C 6.764620 9.436291 10.048128 9.152252 10.117568 29 C 6.301510 8.688733 8.864922 8.413100 9.369147 30 C 4.985030 7.536732 7.642645 7.028047 7.982736 31 C 8.198352 10.700476 11.314160 10.583360 11.548991 32 H 7.358988 6.765584 5.284482 4.628843 3.693247 33 H 7.415755 7.306760 2.672513 4.961343 4.648542 34 H 2.934989 2.589069 4.469952 2.438557 2.763217 35 H 6.161315 2.685849 4.499675 6.011727 6.319820 36 H 3.746358 5.606575 3.097217 3.329707 4.066618 37 H 2.445289 6.537964 8.108811 5.261949 6.110272 38 H 4.423423 8.101398 9.425853 7.190314 8.107813 39 H 6.776777 9.935955 11.167078 9.469445 10.413580 40 H 7.129246 9.155750 9.016910 9.036735 9.975725 41 H 4.920659 7.095819 6.719851 6.584389 7.511644 42 H 5.275678 6.510882 2.259380 3.356463 3.551139 43 H 4.719980 6.963453 3.799548 2.589457 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618920 6.142591 0.000000 10 N 15.688870 14.233521 13.667126 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192209 14.598068 13 C 3.609480 2.431648 1.454621 4.895379 12.339096 14 C 4.488139 2.870348 2.438683 3.775505 11.377073 15 C 4.924413 3.711822 3.270468 3.608107 10.991692 16 C 5.565836 4.207827 4.201850 4.021693 11.134786 17 C 6.147582 5.150025 5.129412 4.815634 11.372549 18 C 6.398126 5.809582 5.488330 5.079300 11.233255 19 C 5.606518 5.273222 4.685768 5.041374 11.463958 20 C 4.703049 4.188582 3.472965 4.541489 11.511509 21 C 5.780640 4.331204 3.757641 2.409539 9.954888 22 C 7.087870 5.393829 5.042955 1.300279 8.874970 23 C 9.193838 7.252280 7.176968 2.307884 7.766437 24 C 9.304456 7.564461 7.249335 1.377683 6.863678 25 C 10.632740 8.976959 8.576164 2.459519 5.388706 26 C 11.809123 10.034558 9.738476 3.740804 4.831560 27 C 13.044714 11.337140 10.974261 4.879434 3.508943 28 C 13.219848 11.685832 11.179293 5.072689 2.596043 29 C 12.190254 10.801962 10.192243 4.226144 3.509796 30 C 10.861619 9.427696 8.851503 2.840426 4.833351 31 C 14.582159 13.094842 12.552067 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182821 33 H 2.152160 3.226364 2.129239 7.332001 14.510171 34 H 5.895002 4.214731 4.477262 4.116585 11.220729 35 H 7.441445 6.893991 6.567411 5.477820 10.938777 36 H 6.024829 4.877571 4.033135 2.565615 9.716580 37 H 10.052841 8.029282 8.069307 3.351046 7.730368 38 H 11.846873 9.943941 9.783180 4.094964 5.635285 39 H 13.955642 12.176023 11.877778 5.845010 3.487529 40 H 12.512577 11.281431 10.571945 4.860840 3.489038 41 H 10.084636 8.801815 8.125704 2.466597 5.652095 42 H 3.931538 3.305283 2.069538 4.941987 12.125097 43 H 4.147164 2.791330 2.085828 5.110480 12.428344 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621132 1.516426 0.000000 15 C 4.647910 4.124072 2.680293 1.557453 0.000000 16 C 5.049920 5.058966 3.892549 2.586948 1.483312 17 C 5.760113 5.748453 4.984270 3.820740 2.455872 18 C 6.313655 5.870176 5.296402 4.363825 2.818296 19 C 5.746447 4.919459 4.477551 3.860361 2.418093 20 C 4.810178 3.856837 3.151129 2.664017 1.473462 21 C 5.480401 4.792419 2.596562 1.471149 1.575845 22 C 6.615748 6.176491 3.879454 2.616818 2.673011 23 C 8.507640 8.405160 6.080999 4.784747 4.870117 24 C 8.801966 8.378538 6.031580 4.829487 4.729151 25 C 10.202454 9.648818 7.308513 6.184284 5.972976 26 C 11.285511 10.869162 8.485091 7.328244 7.194309 27 C 12.578950 12.061822 9.689591 8.579900 8.373474 28 C 12.890050 12.166689 9.867997 8.845865 8.517321 29 C 11.964003 11.098972 8.885343 7.934002 7.524298 30 C 10.598091 9.794292 7.557692 6.563160 6.189227 31 C 14.290107 13.506022 11.229951 10.244080 9.880335 32 H 1.080290 3.136232 4.463325 4.878592 5.415060 33 H 3.151653 1.080343 2.873778 4.066948 4.436018 34 H 5.147549 5.493085 4.171405 2.767514 2.225507 35 H 7.380585 6.918976 6.322497 5.350972 3.796151 36 H 5.950126 4.885928 2.759036 2.183465 2.210291 37 H 9.279438 9.328204 7.024294 5.724354 5.842019 38 H 11.210367 10.981382 8.581468 7.379689 7.365481 39 H 13.431309 13.001462 10.604234 9.474257 9.314116 40 H 12.396168 11.381509 9.273443 8.418420 7.926516 41 H 9.922818 8.983645 6.847482 5.938808 5.480176 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898658 3.169925 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730668 4.053870 3.626884 2.650191 22 C 3.092064 4.135615 4.650926 4.581430 3.877637 23 C 4.717876 5.570418 6.309126 6.613160 6.136980 24 C 4.832096 5.572806 6.002674 6.183086 5.778285 25 C 6.092439 6.659736 6.901239 7.105770 6.848098 26 C 7.170118 7.726179 8.081756 8.395011 8.155464 27 C 8.378376 8.831630 9.054343 9.368323 9.219884 28 C 8.653548 9.007937 9.004760 9.229081 9.165651 29 C 7.795573 8.123159 7.972090 8.082852 8.033440 30 C 6.481391 6.907566 6.852184 6.937602 6.791342 31 C 10.020903 10.304103 10.217841 10.446494 10.450560 32 H 5.575795 6.209427 6.889933 6.476509 5.649841 33 H 5.543333 6.148789 6.025359 4.906039 3.891018 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385981 4.370389 3.695240 2.727880 37 H 5.536809 6.331526 7.160077 7.571319 7.140294 38 H 7.223388 7.854118 8.393111 8.769681 8.466666 39 H 9.243812 9.698726 9.993669 10.365085 10.216841 40 H 8.290514 8.529875 8.197594 8.226362 8.252832 41 H 5.926668 6.327079 6.120558 6.070880 5.926302 42 H 4.311572 5.250153 5.265745 4.247091 2.947449 43 H 4.673251 5.868687 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098035 4.721841 3.022627 2.507133 1.401153 27 C 7.283182 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488885 5.518126 4.953599 3.764627 2.421892 30 C 5.127311 4.131976 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621614 5.705808 4.230830 32 H 6.307780 7.332216 9.053356 9.470008 10.900779 33 H 5.003438 6.454748 8.788992 8.599176 9.773286 34 H 2.963984 3.065764 4.268614 4.684824 6.032777 35 H 4.862159 5.264429 6.676033 6.282100 6.995355 36 H 1.085500 2.131133 4.486127 3.910821 4.943575 37 H 4.931602 3.482909 1.080095 2.212209 2.944573 38 H 6.292932 4.840248 2.722847 2.734353 2.162112 39 H 8.228062 6.868842 5.068353 4.654513 3.406394 40 H 6.951573 6.156447 5.896749 4.634855 3.406445 41 H 4.471012 3.733548 4.038669 2.675805 2.146679 42 H 2.751547 4.143826 6.478741 6.199398 7.343631 43 H 3.082647 4.110007 6.087918 6.127002 7.400634 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922100 13.243366 13.627519 12.754997 11.378663 33 H 11.051221 12.174168 12.159943 11.019246 9.770190 34 H 6.964234 8.243534 8.691004 7.976432 6.645860 35 H 8.124550 8.981001 8.850584 7.836076 6.842620 36 H 6.262152 7.326713 7.310495 6.225614 4.935251 37 H 2.912495 4.246262 5.282272 5.310434 4.312344 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.601992 9.716904 9.742149 8.658647 7.391392 43 H 8.490003 9.705081 9.958700 9.056270 7.743264 31 32 33 34 35 31 C 0.000000 32 H 15.041370 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088256 5.542237 6.116199 0.000000 35 H 9.977941 7.926794 7.016521 4.185971 0.000000 36 H 8.629792 6.874841 4.862095 3.974841 5.106807 37 H 6.624616 9.746143 9.766718 4.959507 7.468625 38 H 4.587105 11.773284 11.261060 6.856957 8.500097 39 H 2.673356 14.056242 13.152362 9.028224 9.903646 40 H 2.673816 13.231941 11.204448 8.591800 7.996054 41 H 4.601125 10.751192 8.889224 6.242725 6.149346 42 H 11.050365 5.193886 2.567921 4.796737 6.233323 43 H 11.319833 4.805310 3.522057 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611031 2.251694 0.000000 39 H 8.325649 4.699127 2.460953 0.000000 40 H 6.548778 6.332360 4.958549 4.300514 0.000000 41 H 4.133229 4.785234 4.295367 4.958039 2.483773 42 H 2.487937 7.486296 8.829308 10.683369 8.927339 43 H 3.234450 6.967946 8.516856 10.571762 9.498296 41 42 43 41 H 0.000000 42 H 6.577019 0.000000 43 H 7.120518 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267950 0.0637218 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5481016882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000039 0.000023 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2513 1770. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2049 1757. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000000312 -0.000000775 2 9 -0.000000227 0.000000651 0.000000464 3 9 -0.000000511 0.000001429 0.000000597 4 8 0.000000008 0.000000885 -0.000000761 5 1 0.000000152 0.000001246 -0.000000979 6 7 -0.000000599 0.000002794 -0.000000398 7 7 -0.000000085 0.000002161 -0.000000687 8 7 -0.000000191 0.000001748 -0.000000504 9 7 0.000000052 -0.000000596 0.000000137 10 7 0.000000368 -0.000003613 0.000000820 11 6 -0.000000278 0.000002419 -0.000000720 12 6 -0.000000444 0.000002370 0.000000061 13 6 -0.000000063 0.000001327 -0.000000458 14 6 0.000000073 0.000001059 -0.000000407 15 6 -0.000000230 0.000000633 -0.000000047 16 6 -0.000000196 0.000000630 0.000000033 17 6 -0.000000512 0.000000996 0.000000417 18 6 -0.000000558 0.000000470 0.000001045 19 6 -0.000000661 0.000000969 0.000001075 20 6 -0.000000600 0.000001152 0.000000588 21 6 -0.000000058 0.000000352 0.000000076 22 6 0.000000144 -0.000000174 -0.000000277 23 6 0.000000480 -0.000000863 -0.000000587 24 6 0.000000377 -0.000001058 -0.000000319 25 6 0.000000394 -0.000001639 0.000000001 26 6 0.000000554 -0.000002032 -0.000000270 27 6 0.000000539 -0.000002790 -0.000000149 28 6 0.000000395 -0.000002664 0.000000402 29 6 0.000000289 -0.000002140 0.000000590 30 6 0.000000242 -0.000001706 0.000000472 31 6 0.000000417 -0.000003085 0.000000967 32 1 -0.000000259 0.000002789 -0.000000951 33 1 -0.000000572 0.000002300 0.000000091 34 1 -0.000000005 0.000000561 -0.000000300 35 1 -0.000000628 0.000000459 0.000001305 36 1 -0.000000157 0.000000390 0.000000152 37 1 0.000000676 -0.000001187 -0.000000953 38 1 0.000000669 -0.000002006 -0.000000628 39 1 0.000000685 -0.000002945 -0.000000199 40 1 0.000000063 -0.000002203 0.000001115 41 1 0.000000029 -0.000001326 0.000000725 42 1 -0.000000222 0.000001263 -0.000000043 43 1 -0.000000029 0.000001284 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000090 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 22 117 DE= -1.55D-11 DEPred=-9.09D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00128 0.00222 0.00359 0.00952 0.01077 Eigenvalues --- 0.01301 0.01568 0.01648 0.01703 0.01816 Eigenvalues --- 0.01874 0.01913 0.01970 0.02037 0.02083 Eigenvalues --- 0.02123 0.02145 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02265 0.02276 0.02373 0.02486 Eigenvalues --- 0.02504 0.02551 0.02600 0.02640 0.02995 Eigenvalues --- 0.03324 0.03577 0.04438 0.05189 0.05700 Eigenvalues --- 0.05957 0.06451 0.06645 0.07459 0.08098 Eigenvalues --- 0.08377 0.09165 0.10379 0.11357 0.12864 Eigenvalues --- 0.14018 0.15350 0.15746 0.15884 0.15988 Eigenvalues --- 0.16003 0.16004 0.16013 0.16032 0.16182 Eigenvalues --- 0.16718 0.17315 0.18539 0.20929 0.21196 Eigenvalues --- 0.22014 0.22605 0.22925 0.23164 0.23793 Eigenvalues --- 0.23949 0.24297 0.24595 0.24920 0.24990 Eigenvalues --- 0.25267 0.25884 0.26435 0.27545 0.28706 Eigenvalues --- 0.29910 0.30652 0.31139 0.31588 0.33132 Eigenvalues --- 0.33352 0.34273 0.34456 0.34874 0.35034 Eigenvalues --- 0.35111 0.35243 0.35324 0.35408 0.35446 Eigenvalues --- 0.35470 0.35539 0.35719 0.35784 0.36059 Eigenvalues --- 0.36223 0.36559 0.38210 0.40619 0.42527 Eigenvalues --- 0.42696 0.43930 0.45004 0.45832 0.46496 Eigenvalues --- 0.46695 0.47868 0.49249 0.49561 0.49818 Eigenvalues --- 0.50915 0.51935 0.52130 0.52484 0.53832 Eigenvalues --- 0.55174 0.56125 0.57125 0.58835 0.62804 Eigenvalues --- 0.65169 0.67837 1.29992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.95823124D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28536 0.71464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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0.00000 -0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.286601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606813 5.318283 7.278269 2 9 0 -1.117585 7.949381 3.830002 3 9 0 3.886701 9.618558 3.858108 4 8 0 3.104085 5.630773 4.900758 5 1 0 3.259492 5.388348 3.966185 6 7 0 5.281262 7.428695 0.957495 7 7 0 4.376833 6.028874 2.470984 8 7 0 4.959889 7.077840 3.090274 9 7 0 2.045525 7.545526 8.477220 10 7 0 -0.362063 9.394110 15.463720 11 6 0 4.592470 6.285992 1.193335 12 6 0 5.490420 7.901354 2.173734 13 6 0 4.932933 7.176714 4.541280 14 6 0 3.528682 6.933774 5.059554 15 6 0 2.414500 8.012840 4.918584 16 6 0 1.056032 7.523337 4.579224 17 6 0 0.112346 8.380447 4.146406 18 6 0 0.347015 9.811577 4.260678 19 6 0 1.636155 10.187601 4.203204 20 6 0 2.660904 9.352328 4.356316 21 6 0 3.059341 7.586273 6.291724 22 6 0 2.276061 6.926764 7.357081 23 6 0 0.975912 5.536121 8.857413 24 6 0 1.308878 6.770029 9.345531 25 6 0 0.949583 7.317670 10.667249 26 6 0 0.334647 6.521060 11.642183 27 6 0 -0.006374 7.050523 12.876489 28 6 0 0.270968 8.394678 13.152909 29 6 0 0.890045 9.199500 12.190645 30 6 0 1.225420 8.659669 10.957971 31 6 0 -0.079688 8.948466 14.433020 32 1 0 4.240161 5.626627 0.413500 33 1 0 6.002633 8.815454 2.436790 34 1 0 0.824400 6.471851 4.695381 35 1 0 -0.477008 10.448605 4.576540 36 1 0 3.686046 8.378496 6.689136 37 1 0 0.399287 4.753542 9.328242 38 1 0 0.125958 5.475436 11.443487 39 1 0 -0.481416 6.430870 13.628557 40 1 0 1.103096 10.239278 12.412100 41 1 0 1.704656 9.273146 10.204422 42 1 0 5.314117 8.155700 4.821091 43 1 0 5.575869 6.399890 4.964208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702183 5.073090 4.277820 0.977930 0.000000 6 N 7.609705 7.033325 3.892796 4.849943 4.159661 7 N 5.593563 5.976948 3.879455 2.771673 1.973411 8 N 5.646102 6.184050 2.862962 2.969152 2.552048 9 N 2.567210 5.636045 5.387354 4.192602 5.145539 10 N 9.353633 11.747402 12.360931 11.736825 12.702563 11 C 6.846680 6.505659 4.324942 4.048405 3.204885 12 C 6.914546 6.812581 2.890990 4.276305 3.808558 13 C 4.691263 6.140985 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671663 3.696574 2.422874 2.479937 2.917025 16 C 3.528522 2.338260 3.594808 2.807081 3.128774 17 C 4.628050 1.341141 3.982686 4.132827 4.346224 18 C 5.557216 2.407968 3.567730 5.048788 5.304169 19 C 5.759093 3.568191 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000287 4.699226 2.898057 3.851238 23 C 1.714405 5.956628 7.080398 4.493684 5.400064 24 C 2.543601 6.140005 6.698590 4.927138 5.886536 25 C 3.989321 7.170788 7.764351 6.382783 7.345898 26 C 4.702002 8.073367 9.099638 7.342289 8.292087 27 C 6.078082 9.158693 10.152932 8.677726 9.634429 28 C 6.764620 9.436258 10.048121 9.152252 10.117569 29 C 6.301510 8.688713 8.864915 8.413099 9.369146 30 C 4.985030 7.536718 7.642639 7.028045 7.982735 31 C 8.198352 10.700439 11.314152 10.583360 11.548991 32 H 7.358985 6.765584 5.284484 4.628841 3.693245 33 H 7.415751 7.306752 2.672506 4.961342 4.648540 34 H 2.934996 2.589070 4.469952 2.438557 2.763219 35 H 6.161319 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606573 3.097214 3.329707 4.066619 37 H 2.445289 6.537961 8.108810 5.261947 6.110271 38 H 4.423423 8.101356 9.425849 7.190318 8.107815 39 H 6.776777 9.935908 11.167071 9.469448 10.413581 40 H 7.129246 9.155734 9.016902 9.036733 9.975723 41 H 4.920659 7.095818 6.719846 6.584386 7.511642 42 H 5.275677 6.510884 2.259382 3.356463 3.551138 43 H 4.719975 6.963453 3.799549 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618920 6.142592 0.000000 10 N 15.688867 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895382 12.339105 14 C 4.488137 2.870348 2.438682 3.775505 11.377075 15 C 4.924407 3.711822 3.270466 3.608104 10.991683 16 C 5.565828 4.207828 4.201849 4.021686 11.134767 17 C 6.147575 5.150028 5.129412 4.815623 11.372518 18 C 6.398120 5.809585 5.488330 5.079287 11.233220 19 C 5.606514 5.273226 4.685769 5.041364 11.463931 20 C 4.703044 4.188584 3.472966 4.541484 11.511494 21 C 5.780637 4.331204 3.757641 2.409539 9.954888 22 C 7.087867 5.393829 5.042955 1.300279 8.874970 23 C 9.193834 7.252279 7.176967 2.307884 7.766437 24 C 9.304452 7.564461 7.249336 1.377683 6.863678 25 C 10.632737 8.976959 8.576166 2.459519 5.388706 26 C 11.809122 10.034561 9.738481 3.740805 4.831560 27 C 13.044712 11.337142 10.974266 4.879434 3.508943 28 C 13.219845 11.685832 11.179296 5.072689 2.596043 29 C 12.190250 10.801961 10.192243 4.226143 3.509796 30 C 10.861614 9.427695 8.851502 2.840424 4.833351 31 C 14.582156 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182816 33 H 2.152160 3.226364 2.129239 7.332000 14.510173 34 H 5.894994 4.214730 4.477260 4.116580 11.220714 35 H 7.441439 6.893994 6.567411 5.477805 10.938732 36 H 6.024827 4.877573 4.033136 2.565617 9.716583 37 H 10.052837 8.029280 8.069306 3.351046 7.730369 38 H 11.846874 9.943945 9.783187 4.094967 5.635285 39 H 13.955641 12.176027 11.877785 5.845012 3.487529 40 H 12.512571 11.281429 10.571943 4.860839 3.489038 41 H 10.084630 8.801812 8.125700 2.466595 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125107 43 H 4.147166 2.791327 2.085828 5.110486 12.428361 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647907 4.124066 2.680293 1.557453 0.000000 16 C 5.049916 5.058960 3.892550 2.586948 1.483312 17 C 5.760111 5.748447 4.984271 3.820740 2.455871 18 C 6.313654 5.870171 5.296403 4.363824 2.818296 19 C 5.746447 4.919455 4.477553 3.860361 2.418093 20 C 4.810178 3.856832 3.151130 2.664017 1.473462 21 C 5.480400 4.792417 2.596563 1.471149 1.575846 22 C 6.615746 6.176488 3.879455 2.616818 2.673011 23 C 8.507637 8.405157 6.081000 4.784747 4.870117 24 C 8.801964 8.378536 6.031583 4.829487 4.729148 25 C 10.202452 9.648818 7.308518 6.184284 5.972971 26 C 11.285510 10.869164 8.485101 7.328247 7.194301 27 C 12.578948 12.061824 9.689601 8.579902 8.373465 28 C 12.890048 12.166689 9.868004 8.845866 8.517313 29 C 11.964000 11.098970 8.885346 7.934001 7.524293 30 C 10.598088 9.794288 7.557693 6.563159 6.189223 31 C 14.290104 13.506022 11.229960 10.244081 9.880327 32 H 1.080290 3.136232 4.463325 4.878592 5.415057 33 H 3.151653 1.080343 2.873779 4.066945 4.436011 34 H 5.147545 5.493079 4.171405 2.767515 2.225507 35 H 7.380584 6.918971 6.322497 5.350971 3.796151 36 H 5.950126 4.885927 2.759038 2.183465 2.210291 37 H 9.279434 9.328201 7.024294 5.724353 5.842019 38 H 11.210368 10.981387 8.581481 7.379694 7.365473 39 H 13.431308 13.001466 10.604247 9.474261 9.314106 40 H 12.396164 11.381504 9.273443 8.418418 7.926511 41 H 9.922814 8.983639 6.847479 5.938804 5.480176 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092063 4.135612 4.650922 4.581427 3.877635 23 C 4.717875 5.570414 6.309121 6.613157 6.136979 24 C 4.832090 5.572794 6.002661 6.183077 5.778280 25 C 6.092428 6.659718 6.901218 7.105755 6.848089 26 C 7.170101 7.726151 8.081725 8.394990 8.155453 27 C 8.378357 8.831598 9.054308 9.368299 9.219871 28 C 8.653533 9.007910 9.004730 9.229059 9.165639 29 C 7.795563 8.123142 7.972070 8.082836 8.033430 30 C 6.481385 6.907554 6.852169 6.937590 6.791335 31 C 10.020886 10.304074 10.217807 10.446469 10.450546 32 H 5.575791 6.209426 6.889933 6.476511 5.649841 33 H 5.543325 6.148780 6.025350 4.906031 3.891011 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695236 2.727877 37 H 5.536808 6.331524 7.160074 7.571317 7.140293 38 H 7.223368 7.854086 8.393077 8.769657 8.466655 39 H 9.243790 9.698690 9.993630 10.365057 10.216827 40 H 8.290507 8.529861 8.197577 8.226348 8.252824 41 H 5.926668 6.327078 6.120555 6.070876 5.926299 42 H 4.311574 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721842 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307779 7.332214 9.053352 9.470004 10.900775 33 H 5.003436 6.454746 8.788990 8.599175 9.773286 34 H 2.963985 3.065764 4.268613 4.684819 6.032768 35 H 4.862156 5.264424 6.676027 6.282085 6.995330 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292935 4.840250 2.722845 2.734353 2.162112 39 H 8.228064 6.868843 5.068352 4.654513 3.406394 40 H 6.951571 6.156446 5.896750 4.634855 3.406445 41 H 4.471008 3.733546 4.038670 2.675805 2.146679 42 H 2.751549 4.143828 6.478743 6.199402 7.343637 43 H 3.082648 4.110008 6.087918 6.127007 7.400643 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243362 13.627514 12.754993 11.378659 33 H 11.051225 12.174172 12.159944 11.019244 9.770187 34 H 6.964218 8.243517 8.690991 7.976425 6.645855 35 H 8.124513 8.980958 8.850547 7.836050 6.842602 36 H 6.262157 7.326719 7.310498 6.225614 4.935250 37 H 2.912493 4.246261 5.282273 5.310436 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602003 9.716917 9.742158 8.658652 7.391395 43 H 8.490020 9.705099 9.958714 9.056277 7.743268 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088241 5.542232 6.116192 0.000000 35 H 9.977899 7.926794 7.016513 4.185971 0.000000 36 H 8.629795 6.874841 4.862094 3.974842 5.106802 37 H 6.624618 9.746139 9.766715 4.959507 7.468621 38 H 4.587105 11.773281 11.261067 6.856938 8.500055 39 H 2.673357 14.056238 13.152368 9.028204 9.903596 40 H 2.673816 13.231936 11.204443 8.591794 7.996033 41 H 4.601125 10.751188 8.889218 6.242726 6.149342 42 H 11.050375 5.193886 2.567922 4.796739 6.233325 43 H 11.319849 4.805309 3.522062 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611039 2.251689 0.000000 39 H 8.325656 4.699125 2.460952 0.000000 40 H 6.548775 6.332363 4.958549 4.300514 0.000000 41 H 4.133224 4.785238 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829323 10.683384 8.927341 43 H 3.234454 6.967945 8.516878 10.571784 9.498300 41 42 43 41 H 0.000000 42 H 6.577016 0.000000 43 H 7.120515 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486290077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000027 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2696 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2490 1748. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000000220 -0.000000827 2 9 -0.000000363 0.000000624 0.000000401 3 9 -0.000000600 0.000001426 0.000000619 4 8 0.000000183 0.000000907 -0.000000837 5 1 0.000000089 0.000001300 -0.000000888 6 7 -0.000000467 0.000002749 -0.000000271 7 7 -0.000000157 0.000001943 -0.000000799 8 7 -0.000000231 0.000001944 -0.000000427 9 7 0.000000132 -0.000000620 -0.000000014 10 7 0.000000442 -0.000003620 0.000000904 11 6 -0.000000265 0.000002582 -0.000000704 12 6 -0.000000425 0.000002309 -0.000000251 13 6 -0.000000139 0.000001347 -0.000000352 14 6 -0.000000097 0.000000842 -0.000000343 15 6 -0.000000258 0.000000834 0.000000169 16 6 -0.000000152 0.000000690 0.000000084 17 6 -0.000000320 0.000000619 0.000000494 18 6 -0.000000599 0.000000775 0.000000972 19 6 -0.000000596 0.000000941 0.000001012 20 6 -0.000000490 0.000001004 0.000000625 21 6 -0.000000064 0.000000391 -0.000000128 22 6 0.000000162 -0.000000154 -0.000000261 23 6 0.000000509 -0.000000915 -0.000000679 24 6 0.000000330 -0.000001032 -0.000000201 25 6 0.000000359 -0.000001603 -0.000000002 26 6 0.000000589 -0.000002064 -0.000000282 27 6 0.000000577 -0.000002612 -0.000000012 28 6 0.000000408 -0.000002657 0.000000438 29 6 0.000000202 -0.000002168 0.000000692 30 6 0.000000161 -0.000001706 0.000000478 31 6 0.000000391 -0.000003177 0.000000732 32 1 -0.000000231 0.000002777 -0.000000894 33 1 -0.000000587 0.000002277 0.000000146 34 1 -0.000000006 0.000000658 -0.000000312 35 1 -0.000000674 0.000000458 0.000001305 36 1 -0.000000149 0.000000314 0.000000173 37 1 0.000000657 -0.000001197 -0.000000910 38 1 0.000000724 -0.000002031 -0.000000618 39 1 0.000000754 -0.000002950 -0.000000203 40 1 0.000000037 -0.000002242 0.000001093 41 1 0.000000007 -0.000001313 0.000000673 42 1 -0.000000277 0.000001297 -0.000000056 43 1 0.000000046 0.000001269 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000014 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 118 DE= 3.18D-12 DEPred=-3.29D-11 R=-9.69D-02 Trust test=-9.69D-02 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00213 0.00264 0.00300 0.00940 0.01086 Eigenvalues --- 0.01305 0.01572 0.01636 0.01707 0.01818 Eigenvalues --- 0.01877 0.01916 0.01974 0.02042 0.02081 Eigenvalues --- 0.02123 0.02145 0.02157 0.02185 0.02198 Eigenvalues --- 0.02210 0.02264 0.02272 0.02380 0.02483 Eigenvalues --- 0.02504 0.02551 0.02600 0.02644 0.03049 Eigenvalues --- 0.03364 0.03600 0.04465 0.05229 0.05703 Eigenvalues --- 0.05957 0.06445 0.06678 0.07483 0.08115 Eigenvalues --- 0.08364 0.09165 0.10392 0.11440 0.12819 Eigenvalues --- 0.14004 0.15418 0.15751 0.15884 0.15989 Eigenvalues --- 0.16004 0.16009 0.16022 0.16032 0.16185 Eigenvalues --- 0.16732 0.17354 0.18656 0.20921 0.21221 Eigenvalues --- 0.22013 0.22657 0.22928 0.23194 0.23819 Eigenvalues --- 0.23965 0.24312 0.24628 0.24955 0.24994 Eigenvalues --- 0.25282 0.25908 0.26427 0.27591 0.28676 Eigenvalues --- 0.29929 0.30694 0.31095 0.31565 0.33174 Eigenvalues --- 0.33366 0.34356 0.34404 0.34874 0.35037 Eigenvalues --- 0.35142 0.35255 0.35330 0.35410 0.35448 Eigenvalues --- 0.35469 0.35546 0.35734 0.35802 0.36084 Eigenvalues --- 0.36285 0.36579 0.38170 0.40616 0.42528 Eigenvalues --- 0.42676 0.43978 0.45122 0.45833 0.46495 Eigenvalues --- 0.46870 0.47846 0.49277 0.49740 0.50182 Eigenvalues --- 0.51040 0.51920 0.52132 0.52495 0.53825 Eigenvalues --- 0.55157 0.56094 0.57070 0.58832 0.62811 Eigenvalues --- 0.65196 0.67888 1.30049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.58431145D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12668190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 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R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.444981D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606808 5.318284 7.278268 2 9 0 -1.117585 7.949381 3.829997 3 9 0 3.886702 9.618557 3.858108 4 8 0 3.104084 5.630773 4.900758 5 1 0 3.259490 5.388349 3.966185 6 7 0 5.281266 7.428694 0.957497 7 7 0 4.376832 6.028876 2.470984 8 7 0 4.959889 7.077840 3.090275 9 7 0 2.045524 7.545527 8.477220 10 7 0 -0.362059 9.394108 15.463723 11 6 0 4.592471 6.285993 1.193336 12 6 0 5.490424 7.901352 2.173736 13 6 0 4.932932 7.176714 4.541281 14 6 0 3.528681 6.933774 5.059554 15 6 0 2.414499 8.012840 4.918584 16 6 0 1.056031 7.523337 4.579223 17 6 0 0.112346 8.380447 4.146403 18 6 0 0.347015 9.811578 4.260673 19 6 0 1.636155 10.187601 4.203200 20 6 0 2.660904 9.352328 4.356315 21 6 0 3.059339 7.586274 6.291724 22 6 0 2.276059 6.926765 7.357080 23 6 0 0.975908 5.536123 8.857412 24 6 0 1.308876 6.770029 9.345531 25 6 0 0.949582 7.317670 10.667249 26 6 0 0.334652 6.521058 11.642185 27 6 0 -0.006368 7.050521 12.876491 28 6 0 0.270970 8.394678 13.152910 29 6 0 0.890042 9.199500 12.190645 30 6 0 1.225416 8.659670 10.957970 31 6 0 -0.079685 8.948464 14.433023 32 1 0 4.240162 5.626629 0.413500 33 1 0 6.002639 8.815451 2.436793 34 1 0 0.824399 6.471852 4.695381 35 1 0 -0.477008 10.448606 4.576533 36 1 0 3.686044 8.378495 6.689136 37 1 0 0.399282 4.753545 9.328241 38 1 0 0.125966 5.475434 11.443491 39 1 0 -0.481407 6.430867 13.628561 40 1 0 1.103091 10.239280 12.412099 41 1 0 1.704649 9.273149 10.204420 42 1 0 5.314116 8.155700 4.821093 43 1 0 5.575868 6.399889 4.964210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073088 4.277819 0.977930 0.000000 6 N 7.609706 7.033326 3.892795 4.849944 4.159663 7 N 5.593563 5.976945 3.879453 2.771674 1.973411 8 N 5.646102 6.184049 2.862960 2.969152 2.552049 9 N 2.567210 5.636048 5.387355 4.192602 5.145539 10 N 9.353633 11.747410 12.360932 11.736825 12.702563 11 C 6.846681 6.505657 4.324939 4.048406 3.204886 12 C 6.914547 6.812583 2.890990 4.276306 3.808559 13 C 4.691264 6.140985 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912134 15 C 3.671662 3.696575 2.422874 2.479938 2.917024 16 C 3.528521 2.338260 3.594808 2.807081 3.128773 17 C 4.628049 1.341141 3.982686 4.132826 4.346222 18 C 5.557216 2.407968 3.567730 5.048789 5.304167 19 C 5.759092 3.568192 2.346883 4.837983 5.071904 20 C 5.091408 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000288 4.699226 2.898057 3.851238 23 C 1.714405 5.956629 7.080398 4.493685 5.400064 24 C 2.543601 6.140008 6.698591 4.927138 5.886536 25 C 3.989321 7.170792 7.764352 6.382783 7.345898 26 C 4.702002 8.073375 9.099639 7.342288 8.292086 27 C 6.078082 9.158701 10.152933 8.677725 9.634428 28 C 6.764620 9.436264 10.048122 9.152252 10.117568 29 C 6.301510 8.688716 8.864917 8.413099 9.369146 30 C 4.985030 7.536721 7.642641 7.028045 7.982735 31 C 8.198352 10.700446 11.314154 10.583360 11.548991 32 H 7.358986 6.765581 5.284482 4.628842 3.693246 33 H 7.415753 7.306756 2.672509 4.961343 4.648541 34 H 2.934994 2.589070 4.469953 2.438557 2.763218 35 H 6.161320 2.685848 4.499675 6.011726 6.319821 36 H 3.746357 5.606573 3.097215 3.329707 4.066619 37 H 2.445289 6.537962 8.108810 5.261947 6.110271 38 H 4.423422 8.101365 9.425849 7.190317 8.107814 39 H 6.776777 9.935918 11.167072 9.469448 10.413581 40 H 7.129246 9.155736 9.016904 9.036733 9.975723 41 H 4.920659 7.095818 6.719847 6.584386 7.511643 42 H 5.275677 6.510884 2.259381 3.356463 3.551139 43 H 4.719976 6.963453 3.799548 2.589456 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618920 6.142592 0.000000 10 N 15.688868 14.233521 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895382 12.339104 14 C 4.488138 2.870348 2.438682 3.775505 11.377075 15 C 4.924408 3.711821 3.270467 3.608104 10.991684 16 C 5.565830 4.207826 4.201849 4.021687 11.134770 17 C 6.147576 5.150024 5.129412 4.815625 11.372524 18 C 6.398120 5.809582 5.488329 5.079290 11.233228 19 C 5.606513 5.273222 4.685768 5.041367 11.463938 20 C 4.703045 4.188581 3.472965 4.541485 11.511497 21 C 5.780638 4.331204 3.757641 2.409539 9.954888 22 C 7.087868 5.393829 5.042955 1.300279 8.874971 23 C 9.193835 7.252279 7.176968 2.307884 7.766437 24 C 9.304453 7.564460 7.249336 1.377683 6.863678 25 C 10.632738 8.976959 8.576166 2.459519 5.388706 26 C 11.809122 10.034560 9.738480 3.740805 4.831560 27 C 13.044713 11.337142 10.974265 4.879434 3.508943 28 C 13.219845 11.685832 11.179296 5.072690 2.596043 29 C 12.190251 10.801961 10.192243 4.226143 3.509797 30 C 10.861616 9.427695 8.851503 2.840425 4.833351 31 C 14.582157 13.094842 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182816 33 H 2.152160 3.226364 2.129239 7.332000 14.510173 34 H 5.894997 4.214730 4.477261 4.116580 11.220715 35 H 7.441439 6.893991 6.567410 5.477809 10.938743 36 H 6.024827 4.877572 4.033136 2.565617 9.716583 37 H 10.052838 8.029280 8.069306 3.351046 7.730369 38 H 11.846874 9.943944 9.783186 4.094966 5.635285 39 H 13.955642 12.176026 11.877784 5.845011 3.487529 40 H 12.512572 11.281430 10.571944 4.860839 3.489038 41 H 10.084631 8.801812 8.125701 2.466595 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125106 43 H 4.147165 2.791328 2.085828 5.110485 12.428359 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621131 1.516426 0.000000 15 C 4.647907 4.124068 2.680293 1.557453 0.000000 16 C 5.049916 5.058962 3.892550 2.586948 1.483312 17 C 5.760109 5.748449 4.984270 3.820740 2.455872 18 C 6.313651 5.870172 5.296403 4.363825 2.818296 19 C 5.746444 4.919455 4.477552 3.860361 2.418093 20 C 4.810176 3.856833 3.151130 2.664017 1.473462 21 C 5.480400 4.792418 2.596562 1.471149 1.575846 22 C 6.615746 6.176489 3.879455 2.616818 2.673011 23 C 8.507637 8.405158 6.081000 4.784747 4.870117 24 C 8.801964 8.378537 6.031583 4.829487 4.729148 25 C 10.202452 9.648818 7.308517 6.184284 5.972972 26 C 11.285510 10.869164 8.485099 7.328246 7.194303 27 C 12.578948 12.061824 9.689599 8.579901 8.373467 28 C 12.890048 12.166690 9.868003 8.845865 8.517314 29 C 11.964000 11.098971 8.885346 7.934001 7.524293 30 C 10.598088 9.794289 7.557693 6.563159 6.189224 31 C 14.290105 13.506023 11.229958 10.244081 9.880328 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873779 4.066947 4.436014 34 H 5.147546 5.493082 4.171405 2.767514 2.225507 35 H 7.380581 6.918972 6.322497 5.350972 3.796151 36 H 5.950125 4.885927 2.759037 2.183465 2.210291 37 H 9.279435 9.328202 7.024294 5.724353 5.842019 38 H 11.210367 10.981386 8.581478 7.379693 7.365475 39 H 13.431308 13.001465 10.604245 9.474260 9.314108 40 H 12.396165 11.381506 9.273444 8.418419 7.926512 41 H 9.922814 8.983641 6.847480 5.938805 5.480175 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898658 3.169926 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626884 2.650190 22 C 3.092063 4.135613 4.650924 4.581428 3.877635 23 C 4.717875 5.570415 6.309123 6.613158 6.136979 24 C 4.832091 5.572797 6.002664 6.183080 5.778281 25 C 6.092429 6.659722 6.901224 7.105759 6.848091 26 C 7.170104 7.726157 8.081732 8.394995 8.155455 27 C 8.378360 8.831605 9.054317 9.368305 9.219874 28 C 8.653535 9.007916 9.004737 9.229064 9.165641 29 C 7.795564 8.123145 7.972075 8.082840 8.033432 30 C 6.481385 6.907556 6.852173 6.937593 6.791337 31 C 10.020888 10.304080 10.217815 10.446475 10.450549 32 H 5.575790 6.209423 6.889929 6.476507 5.649838 33 H 5.543329 6.148784 6.025354 4.906034 3.891014 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695238 2.727878 37 H 5.536808 6.331524 7.160075 7.571318 7.140294 38 H 7.223372 7.854093 8.393085 8.769663 8.466657 39 H 9.243794 9.698697 9.993639 10.365064 10.216830 40 H 8.290507 8.529864 8.197581 8.226351 8.252826 41 H 5.926667 6.327078 6.120556 6.070877 5.926300 42 H 4.311573 5.250155 5.265747 4.247094 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507133 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207646 4.267653 2.792664 29 C 6.488884 5.518126 4.953599 3.764627 2.421892 30 C 5.127310 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307778 7.332214 9.053353 9.470005 10.900776 33 H 5.003437 6.454747 8.788991 8.599176 9.773287 34 H 2.963984 3.065763 4.268612 4.684819 6.032768 35 H 4.862158 5.264426 6.676030 6.282090 6.995337 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292934 4.840249 2.722845 2.734353 2.162112 39 H 8.228064 6.868843 5.068352 4.654513 3.406394 40 H 6.951571 6.156446 5.896750 4.634855 3.406445 41 H 4.471009 3.733547 4.038670 2.675805 2.146679 42 H 2.751548 4.143827 6.478742 6.199401 7.343636 43 H 3.082648 4.110008 6.087918 6.127006 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243362 13.627515 12.754993 11.378659 33 H 11.051225 12.174172 12.159945 11.019245 9.770189 34 H 6.964220 8.243519 8.690992 7.976425 6.645854 35 H 8.124522 8.980968 8.850556 7.836057 6.842607 36 H 6.262156 7.326718 7.310498 6.225614 4.935250 37 H 2.912494 4.246261 5.282273 5.310435 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602001 9.716914 9.742157 8.658651 7.391395 43 H 8.490017 9.705096 9.958712 9.056277 7.743268 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088243 5.542233 6.116195 0.000000 35 H 9.977909 7.926790 7.016517 4.185971 0.000000 36 H 8.629795 6.874840 4.862094 3.974841 5.106804 37 H 6.624617 9.746140 9.766716 4.959506 7.468624 38 H 4.587105 11.773282 11.261066 6.856941 8.500066 39 H 2.673357 14.056239 13.152367 9.028207 9.903609 40 H 2.673816 13.231937 11.204445 8.591794 7.996038 41 H 4.601125 10.751188 8.889220 6.242725 6.149344 42 H 11.050373 5.193886 2.567922 4.796739 6.233325 43 H 11.319847 4.805310 3.522060 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611037 2.251690 0.000000 39 H 8.325655 4.699125 2.460953 0.000000 40 H 6.548777 6.332363 4.958549 4.300514 0.000000 41 H 4.133225 4.785237 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829319 10.683381 8.927341 43 H 3.234453 6.967945 8.516873 10.571780 9.498301 41 42 43 41 H 0.000000 42 H 6.577017 0.000000 43 H 7.120517 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485491763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000004 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2123 1810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2490 1748. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000000218 -0.000000808 2 9 -0.000000420 0.000000616 0.000000394 3 9 -0.000000634 0.000001434 0.000000634 4 8 0.000000155 0.000000896 -0.000000823 5 1 0.000000104 0.000001286 -0.000000908 6 7 -0.000000567 0.000002729 -0.000000184 7 7 -0.000000135 0.000001847 -0.000000811 8 7 -0.000000159 0.000001992 -0.000000363 9 7 0.000000100 -0.000000641 -0.000000054 10 7 0.000000408 -0.000003616 0.000000859 11 6 -0.000000213 0.000002622 -0.000000777 12 6 -0.000000458 0.000002336 -0.000000339 13 6 -0.000000141 0.000001322 -0.000000310 14 6 -0.000000099 0.000000936 -0.000000362 15 6 -0.000000330 0.000000802 0.000000056 16 6 -0.000000102 0.000000697 0.000000078 17 6 -0.000000265 0.000000635 0.000000515 18 6 -0.000000622 0.000000704 0.000001010 19 6 -0.000000533 0.000001018 0.000001012 20 6 -0.000000479 0.000000962 0.000000616 21 6 -0.000000066 0.000000370 -0.000000030 22 6 0.000000186 -0.000000135 -0.000000272 23 6 0.000000502 -0.000000922 -0.000000660 24 6 0.000000335 -0.000000999 -0.000000186 25 6 0.000000372 -0.000001597 0.000000006 26 6 0.000000572 -0.000002037 -0.000000315 27 6 0.000000539 -0.000002680 -0.000000057 28 6 0.000000417 -0.000002674 0.000000398 29 6 0.000000259 -0.000002147 0.000000652 30 6 0.000000199 -0.000001756 0.000000470 31 6 0.000000392 -0.000003126 0.000000877 32 1 -0.000000233 0.000002776 -0.000000889 33 1 -0.000000605 0.000002286 0.000000150 34 1 -0.000000009 0.000000659 -0.000000324 35 1 -0.000000680 0.000000476 0.000001320 36 1 -0.000000158 0.000000320 0.000000155 37 1 0.000000655 -0.000001211 -0.000000910 38 1 0.000000691 -0.000002024 -0.000000622 39 1 0.000000713 -0.000002942 -0.000000201 40 1 0.000000057 -0.000002232 0.000001113 41 1 0.000000032 -0.000001318 0.000000693 42 1 -0.000000261 0.000001297 -0.000000064 43 1 0.000000041 0.000001258 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000053 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 22 119 Trust test= 0.00D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00170 0.00223 0.00382 0.00946 0.01090 Eigenvalues --- 0.01305 0.01572 0.01644 0.01705 0.01817 Eigenvalues --- 0.01877 0.01914 0.01972 0.02040 0.02080 Eigenvalues --- 0.02123 0.02145 0.02156 0.02184 0.02198 Eigenvalues --- 0.02210 0.02265 0.02273 0.02383 0.02483 Eigenvalues --- 0.02504 0.02551 0.02597 0.02642 0.03032 Eigenvalues --- 0.03318 0.03586 0.04437 0.05209 0.05703 Eigenvalues --- 0.05958 0.06451 0.06725 0.07561 0.08111 Eigenvalues --- 0.08368 0.09168 0.10443 0.11417 0.12880 Eigenvalues --- 0.14015 0.15453 0.15751 0.15883 0.15989 Eigenvalues --- 0.16004 0.16010 0.16027 0.16042 0.16194 Eigenvalues --- 0.16737 0.17364 0.18699 0.20943 0.21207 Eigenvalues --- 0.22014 0.22679 0.22938 0.23185 0.23829 Eigenvalues --- 0.23972 0.24313 0.24627 0.24945 0.24994 Eigenvalues --- 0.25271 0.25917 0.26437 0.27576 0.28691 Eigenvalues --- 0.29948 0.30763 0.31139 0.31574 0.33185 Eigenvalues --- 0.33359 0.34343 0.34409 0.34876 0.35036 Eigenvalues --- 0.35168 0.35255 0.35330 0.35409 0.35448 Eigenvalues --- 0.35469 0.35545 0.35738 0.35815 0.36092 Eigenvalues --- 0.36331 0.36580 0.38213 0.40628 0.42529 Eigenvalues --- 0.42660 0.43953 0.45145 0.45839 0.46497 Eigenvalues --- 0.46883 0.47855 0.49278 0.49865 0.50338 Eigenvalues --- 0.51107 0.52050 0.52156 0.52504 0.53753 Eigenvalues --- 0.55165 0.56112 0.57037 0.58850 0.62827 Eigenvalues --- 0.65200 0.67972 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.51253613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69526476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00001 0.00001 2.97792 R26 2.54413 -0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 -0.00000 -0.00000 2.74905 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 -0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 0.00000 0.00000 2.14189 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96165 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 0.00000 0.00000 0.00000 0.00000 2.10672 A26 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A27 2.14689 -0.00000 0.00000 0.00000 0.00000 2.14689 A28 1.94534 0.00000 0.00000 0.00000 0.00000 1.94535 A29 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A30 2.10617 -0.00000 0.00000 -0.00001 -0.00001 2.10616 A31 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A33 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11069 0.00000 0.00000 -0.00000 -0.00000 2.11069 A35 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A36 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A37 2.01150 -0.00000 0.00000 0.00000 0.00000 2.01151 A38 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 A39 2.18318 -0.00000 0.00000 -0.00000 -0.00000 2.18318 A40 2.16277 -0.00000 0.00000 -0.00000 -0.00000 2.16277 A41 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 -0.00000 0.00000 0.00000 0.00000 2.13298 A43 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A44 2.18342 0.00000 0.00000 0.00000 0.00000 2.18342 A45 2.03325 -0.00000 0.00000 0.00000 0.00000 2.03325 A46 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A47 1.93661 0.00000 0.00000 -0.00000 -0.00000 1.93661 A48 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A49 1.99303 -0.00000 0.00000 -0.00000 -0.00000 1.99303 A50 2.19259 0.00000 0.00000 0.00000 0.00000 2.19259 A51 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A52 1.93230 -0.00000 0.00000 -0.00000 -0.00000 1.93230 A53 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A54 2.24963 0.00000 0.00000 0.00000 0.00000 2.24964 A55 1.99649 -0.00000 0.00000 -0.00000 -0.00000 1.99649 A56 2.07829 -0.00000 0.00000 -0.00000 -0.00000 2.07829 A57 2.20838 0.00000 0.00000 0.00000 0.00000 2.20838 A58 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A59 2.08720 -0.00000 0.00000 0.00000 0.00000 2.08720 A60 2.07919 0.00000 0.00000 -0.00000 -0.00000 2.07918 A61 2.10664 0.00000 0.00000 0.00000 0.00000 2.10664 A62 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A63 2.07624 -0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 -0.00000 0.00000 0.00000 0.00000 2.08744 A65 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A66 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A67 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A68 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A69 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A70 2.08802 -0.00000 0.00000 0.00000 0.00000 2.08802 A71 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A72 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A73 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A74 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A75 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A76 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 A77 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14162 D1 0.00951 0.00000 0.00000 0.00000 0.00000 0.00951 D2 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D3 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D4 3.12639 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -0.89101 0.00000 0.00000 0.00001 0.00001 -0.89100 D6 1.65621 0.00000 0.00000 0.00000 0.00000 1.65621 D7 2.87613 -0.00000 0.00000 0.00000 0.00000 2.87614 D8 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D9 3.13426 0.00000 0.00000 -0.00000 -0.00000 3.13425 D10 0.00609 -0.00000 0.00000 0.00000 0.00000 0.00609 D11 -3.12890 0.00000 0.00000 0.00000 0.00000 -3.12890 D12 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D13 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D14 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00511 D15 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D16 -0.00343 0.00000 0.00000 -0.00000 -0.00000 -0.00343 D17 3.13189 -0.00000 0.00000 -0.00000 -0.00000 3.13189 D18 -3.13752 0.00000 0.00000 0.00001 0.00001 -3.13752 D19 -0.00221 0.00000 0.00000 0.00001 0.00001 -0.00220 D20 -0.83899 -0.00000 0.00000 -0.00001 -0.00001 -0.83900 D21 -2.99077 -0.00000 0.00000 -0.00001 -0.00001 -2.99077 D22 1.21509 -0.00000 0.00000 -0.00001 -0.00001 1.21508 D23 2.29443 -0.00000 0.00000 -0.00002 -0.00002 2.29441 D24 0.14266 -0.00000 0.00000 -0.00002 -0.00002 0.14264 D25 -1.93467 -0.00000 0.00000 -0.00002 -0.00002 -1.93469 D26 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D27 -3.13547 -0.00000 0.00000 -0.00001 -0.00001 -3.13548 D28 -0.00325 0.00000 0.00000 0.00001 0.00001 -0.00324 D29 -3.13756 0.00000 0.00000 0.00001 0.00001 -3.13755 D30 1.20094 0.00000 0.00000 0.00000 0.00000 1.20095 D31 -1.30457 0.00000 0.00000 0.00001 0.00001 -1.30456 D32 -2.60805 0.00000 0.00000 0.00000 0.00000 -2.60805 D33 -2.97424 -0.00000 0.00000 0.00000 0.00000 -2.97424 D34 0.80343 -0.00000 0.00000 0.00001 0.00001 0.80344 D35 -0.50005 -0.00000 0.00000 0.00000 0.00000 -0.50005 D36 -0.87132 -0.00000 0.00000 0.00001 0.00001 -0.87131 D37 2.90635 -0.00000 0.00000 0.00001 0.00001 2.90636 D38 1.60287 0.00000 0.00000 0.00000 0.00000 1.60288 D39 -0.04205 0.00000 0.00000 0.00000 0.00000 -0.04205 D40 -2.56143 -0.00000 0.00000 -0.00001 -0.00001 -2.56144 D41 2.45359 0.00000 0.00000 -0.00000 -0.00000 2.45359 D42 -0.06579 0.00000 0.00000 -0.00002 -0.00002 -0.06581 D43 0.07381 -0.00000 0.00000 -0.00001 -0.00001 0.07381 D44 2.66576 -0.00000 0.00000 0.00001 0.00001 2.66577 D45 -2.39257 -0.00000 0.00000 -0.00000 -0.00000 -2.39257 D46 0.19938 -0.00000 0.00000 0.00001 0.00001 0.19939 D47 -2.88043 -0.00000 0.00000 -0.00001 -0.00001 -2.88045 D48 0.27584 -0.00000 0.00000 -0.00001 -0.00001 0.27583 D49 -0.29176 -0.00000 0.00000 -0.00000 -0.00000 -0.29176 D50 2.86451 -0.00000 0.00000 0.00000 0.00000 2.86451 D51 2.28490 -0.00000 0.00000 -0.00002 -0.00002 2.28488 D52 -0.84202 -0.00000 0.00000 -0.00001 -0.00001 -0.84203 D53 0.08207 0.00000 0.00000 0.00001 0.00001 0.08208 D54 3.07670 0.00000 0.00000 0.00002 0.00002 3.07672 D55 -2.46498 -0.00000 0.00000 -0.00000 -0.00000 -2.46499 D56 0.52965 0.00000 0.00000 0.00000 0.00000 0.52965 D57 1.25231 0.00000 0.00000 0.00001 0.00001 1.25231 D58 -2.03625 0.00000 0.00000 0.00001 0.00001 -2.03623 D59 -0.19979 -0.00000 0.00000 0.00001 0.00001 -0.19978 D60 -2.55438 -0.00000 0.00000 0.00001 0.00001 -2.55437 D61 2.32393 -0.00000 0.00000 -0.00000 -0.00000 2.32393 D62 -0.03066 -0.00000 0.00000 -0.00000 -0.00000 -0.03066 D63 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D64 -0.20761 0.00000 0.00000 0.00000 0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 -0.00000 -0.00000 -0.02066 D66 2.91919 -0.00000 0.00000 -0.00000 -0.00000 2.91919 D67 -2.82813 -0.00000 0.00000 0.00000 0.00000 -2.82813 D68 0.52134 0.00000 0.00000 -0.00000 -0.00000 0.52134 D69 0.51100 0.00000 0.00000 0.00000 0.00000 0.51100 D70 -2.42272 0.00000 0.00000 0.00000 0.00000 -2.42272 D71 -0.27566 -0.00000 0.00000 -0.00000 -0.00000 -0.27566 D72 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 D73 2.73402 0.00000 0.00000 0.00001 0.00001 2.73403 D74 -0.25440 0.00000 0.00000 0.00000 0.00000 -0.25440 D75 -0.12952 -0.00000 0.00000 0.00004 0.00004 -0.12948 D76 2.99914 0.00000 0.00000 0.00004 0.00004 2.99918 D77 1.18852 -0.00000 0.00000 0.00003 0.00003 1.18856 D78 -1.96601 0.00000 0.00000 0.00004 0.00004 -1.96597 D79 -2.74432 -0.00000 0.00000 0.00003 0.00003 -2.74430 D80 0.38433 0.00000 0.00000 0.00003 0.00003 0.38436 D81 0.01034 0.00000 0.00000 -0.00000 -0.00000 0.01034 D82 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 0.00000 0.00000 -0.00001 -0.00001 -3.12633 D84 0.00735 -0.00000 0.00000 -0.00001 -0.00001 0.00734 D85 -3.01461 -0.00000 0.00000 -0.00008 -0.00008 -3.01469 D86 0.12783 -0.00000 0.00000 -0.00008 -0.00008 0.12776 D87 0.13523 -0.00000 0.00000 -0.00008 -0.00008 0.13515 D88 -3.00551 -0.00000 0.00000 -0.00008 -0.00008 -3.00558 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D90 0.01733 0.00000 0.00000 -0.00001 -0.00001 0.01732 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 0.00000 -0.00001 -0.00001 -3.12513 D93 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00001 0.00001 3.12876 D100 -0.00835 0.00000 0.00000 0.00001 0.00001 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14040 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.922797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606911 5.318244 7.278300 2 9 0 -1.117588 7.949377 3.830092 3 9 0 3.886699 9.618561 3.858116 4 8 0 3.104110 5.630767 4.900756 5 1 0 3.259505 5.388345 3.966179 6 7 0 5.281194 7.428720 0.957462 7 7 0 4.376811 6.028882 2.470961 8 7 0 4.959876 7.077846 3.090246 9 7 0 2.045557 7.545514 8.477223 10 7 0 -0.362178 9.394160 15.463656 11 6 0 4.592416 6.286010 1.193309 12 6 0 5.490377 7.901372 2.173700 13 6 0 4.932949 7.176710 4.541254 14 6 0 3.528707 6.933769 5.059551 15 6 0 2.414519 8.012829 4.918600 16 6 0 1.056047 7.523325 4.579262 17 6 0 0.112350 8.380440 4.146475 18 6 0 0.347020 9.811568 4.260759 19 6 0 1.636158 10.187597 4.203260 20 6 0 2.660911 9.352323 4.356342 21 6 0 3.059383 7.586259 6.291731 22 6 0 2.276116 6.926744 7.357093 23 6 0 0.975991 5.536089 8.857435 24 6 0 1.308920 6.770012 9.345539 25 6 0 0.949597 7.317666 10.667243 26 6 0 0.334587 6.521080 11.642151 27 6 0 -0.006461 7.050555 12.876443 28 6 0 0.270922 8.394700 13.152876 29 6 0 0.890071 9.199497 12.190637 30 6 0 1.225474 8.659653 10.957977 31 6 0 -0.079769 8.948503 14.432971 32 1 0 4.240093 5.626650 0.413476 33 1 0 6.002590 8.815474 2.436749 34 1 0 0.824420 6.471839 4.695414 35 1 0 -0.476996 10.448592 4.576647 36 1 0 3.686086 8.378487 6.689135 37 1 0 0.399386 4.753498 9.328271 38 1 0 0.125855 5.475467 11.443444 39 1 0 -0.481563 6.430922 13.628490 40 1 0 1.103152 10.239268 12.412101 41 1 0 1.704764 9.273113 10.204447 42 1 0 5.314143 8.155693 4.821064 43 1 0 5.575890 6.399880 4.964163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122098 0.000000 3 F 5.948766 5.275400 0.000000 4 O 2.827011 4.934066 4.195479 0.000000 5 H 3.702178 5.073100 4.277824 0.977931 0.000000 6 N 7.609695 7.033313 3.892790 4.849937 4.159655 7 N 5.593555 5.976952 3.879460 2.771672 1.973407 8 N 5.646093 6.184053 2.862965 2.969150 2.552045 9 N 2.567209 5.635992 5.387344 4.192602 5.145538 10 N 9.353634 11.747249 12.360901 11.736829 12.702564 11 C 6.846673 6.505656 4.324943 4.048402 3.204881 12 C 6.914536 6.812573 2.890983 4.276301 3.808553 13 C 4.691253 6.140990 2.742982 2.421536 2.515825 14 C 3.350533 4.912340 2.963058 1.379606 1.912136 15 C 3.671676 3.696573 2.422873 2.479934 2.917022 16 C 3.528547 2.338261 3.594809 2.807080 3.128776 17 C 4.628075 1.341142 3.982688 4.132828 4.346230 18 C 5.557233 2.407968 3.567730 5.048787 5.304173 19 C 5.759108 3.568193 2.346883 4.837984 5.071911 20 C 5.091419 4.064757 1.349692 3.787188 4.027861 21 C 2.868255 4.861955 3.276764 2.400159 3.206099 22 C 1.743937 5.000274 4.699223 2.898055 3.851236 23 C 1.714405 5.956610 7.080395 4.493681 5.400060 24 C 2.543601 6.139950 6.698581 4.927137 5.886535 25 C 3.989321 7.170700 7.764335 6.382784 7.345897 26 C 4.702002 8.073234 9.099620 7.342297 8.292091 27 C 6.078082 9.158545 10.152910 8.677733 9.634432 28 C 6.764621 9.436131 10.048096 9.152255 10.117569 29 C 6.301511 8.688625 8.864891 8.413096 9.369141 30 C 4.985031 7.536655 7.642620 7.028040 7.982729 31 C 8.198353 10.700297 11.314124 10.583364 11.548992 32 H 7.358979 6.765580 5.284486 4.628839 3.693243 33 H 7.415742 7.306741 2.672495 4.961338 4.648536 34 H 2.935025 2.589072 4.469953 2.438556 2.763219 35 H 6.161337 2.685848 4.499675 6.011723 6.319827 36 H 3.746355 5.606563 3.097208 3.329709 4.066621 37 H 2.445288 6.537952 8.108809 5.261941 6.110265 38 H 4.423423 8.101204 9.425835 7.190333 8.107826 39 H 6.776776 9.935735 11.167048 9.469459 10.413588 40 H 7.129247 9.155663 9.016877 9.036726 9.975716 41 H 4.920661 7.095798 6.719828 6.584376 7.511633 42 H 5.275670 6.510895 2.259391 3.356463 3.551137 43 H 4.719954 6.963455 3.799555 2.589451 2.717502 6 7 8 9 10 6 N 0.000000 7 N 2.251251 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187172 6.618920 6.142596 0.000000 10 N 15.688858 14.233525 13.667145 7.617410 0.000000 11 C 1.354926 1.320983 2.088157 7.818455 15.422432 12 C 1.321511 2.198775 1.341523 7.192206 14.598074 13 C 3.609480 2.431648 1.454621 4.895396 12.339138 14 C 4.488130 2.870348 2.438681 3.775507 11.377079 15 C 4.924390 3.711815 3.270461 3.608090 10.991649 16 C 5.565811 4.207822 4.201845 4.021657 11.134695 17 C 6.147562 5.150028 5.129413 4.815575 11.372397 18 C 6.398110 5.809587 5.488331 5.079232 11.233081 19 C 5.606505 5.273230 4.685772 5.041326 11.463831 20 C 4.703032 4.188584 3.472965 4.541462 11.511440 21 C 5.780631 4.331204 3.757641 2.409538 9.954888 22 C 7.087859 5.393826 5.042954 1.300279 8.874971 23 C 9.193824 7.252274 7.176965 2.307883 7.766438 24 C 9.304444 7.564459 7.249340 1.377683 6.863679 25 C 10.632728 8.976959 8.576173 2.459519 5.388707 26 C 11.809119 10.034568 9.738499 3.740809 4.831560 27 C 13.044708 11.337149 10.974284 4.879437 3.508944 28 C 13.219836 11.685834 11.179308 5.072689 2.596043 29 C 12.190235 10.801956 10.192244 4.226139 3.509797 30 C 10.861600 9.427689 8.851500 2.840419 4.833352 31 C 14.582147 13.094846 12.552084 6.477371 1.157876 32 H 2.151109 2.100887 3.128763 8.574499 16.182798 33 H 2.152159 3.226364 2.129240 7.332001 14.510185 34 H 5.894976 4.214722 4.477255 4.116556 11.220651 35 H 7.441430 6.893997 6.567412 5.477740 10.938555 36 H 6.024823 4.877575 4.033139 2.565626 9.716597 37 H 10.052825 8.029272 8.069301 3.351046 7.730373 38 H 11.846878 9.943960 9.783215 4.094974 5.635285 39 H 13.955641 12.176038 11.877810 5.845016 3.487530 40 H 12.512552 11.281421 10.571939 4.860833 3.489039 41 H 10.084611 8.801800 8.125689 2.466585 5.652095 42 H 3.931538 3.305284 2.069539 4.942011 12.125147 43 H 4.147169 2.791324 2.085828 5.110511 12.428424 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481098 2.537946 0.000000 14 C 4.061883 3.621124 1.516426 0.000000 15 C 4.647895 4.124052 2.680293 1.557451 0.000000 16 C 5.049904 5.058946 3.892551 2.586949 1.483311 17 C 5.760105 5.748437 4.984274 3.820741 2.455870 18 C 6.313651 5.870161 5.296404 4.363821 2.818292 19 C 5.746446 4.919446 4.477556 3.860360 2.418093 20 C 4.810173 3.856821 3.151133 2.664016 1.473461 21 C 5.480397 4.792412 2.596566 1.471149 1.575849 22 C 6.615740 6.176483 3.879458 2.616817 2.673010 23 C 8.507629 8.405152 6.081002 4.784746 4.870116 24 C 8.801957 8.378534 6.031595 4.829489 4.729137 25 C 10.202444 9.648818 7.308537 6.184287 5.972951 26 C 11.285507 10.869174 8.485136 7.328256 7.194274 27 C 12.578944 12.061834 9.689638 8.579911 8.373434 28 C 12.890040 12.166692 9.868031 8.845869 8.517285 29 C 11.963987 11.098963 8.885359 7.933998 7.524271 30 C 10.598076 9.794280 7.557700 6.563154 6.189207 31 C 14.290096 13.506027 11.229990 10.244085 9.880295 32 H 1.080290 3.136233 4.463327 4.878590 5.415045 33 H 3.151654 1.080343 2.873782 4.066940 4.435998 34 H 5.147530 5.493066 4.171405 2.767516 2.225506 35 H 7.380582 6.918962 6.322497 5.350966 3.796148 36 H 5.950126 4.885925 2.759045 2.183466 2.210290 37 H 9.279423 9.328193 7.024292 5.724351 5.842020 38 H 11.210370 10.981405 8.581527 7.379711 7.365445 39 H 13.431307 13.001482 10.604292 9.474273 9.314071 40 H 12.396148 11.381492 9.273448 8.418411 7.926492 41 H 9.922799 8.983621 6.847470 5.938793 5.480169 42 H 4.144539 2.665384 1.087203 2.176638 2.904779 43 H 3.898658 3.169933 1.093477 2.117804 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752499 2.364536 1.344091 0.000000 20 C 2.443464 2.735647 2.360960 1.330878 0.000000 21 C 2.636260 3.730663 4.053858 3.626877 2.650188 22 C 3.092058 4.135600 4.650904 4.581416 3.877630 23 C 4.717869 5.570400 6.309102 6.613146 6.136974 24 C 4.832062 5.572748 6.002608 6.183041 5.778261 25 C 6.092384 6.659646 6.901137 7.105698 6.848058 26 C 7.170035 7.726045 8.081610 8.394911 8.155412 27 C 8.378285 8.831481 9.054180 9.368209 9.219824 28 C 8.653472 9.007808 9.004613 9.228974 9.165594 29 C 7.795520 8.123069 7.971983 8.082770 8.033394 30 C 6.481354 6.907501 6.852104 6.937541 6.791308 31 C 10.020819 10.303961 10.217678 10.446375 10.450496 32 H 5.575778 6.209420 6.889930 6.476510 5.649836 33 H 5.543311 6.148767 6.025337 4.906018 3.890997 34 H 1.082944 2.109771 3.401563 3.835100 3.432909 35 H 3.302638 2.193087 1.088387 2.161702 3.331186 36 H 3.478501 4.385968 4.370366 3.695221 2.727869 37 H 5.536807 6.331517 7.160063 7.571312 7.140292 38 H 7.223294 7.853968 8.392953 8.769575 8.466613 39 H 9.243708 9.698555 9.993484 10.364956 10.216774 40 H 8.290473 8.529801 8.197502 8.226289 8.252790 41 H 5.926661 6.327059 6.120526 6.070851 5.926283 42 H 4.311582 5.250164 5.265755 4.247104 2.947462 43 H 4.673250 5.868688 6.282952 5.517904 4.193265 21 22 23 24 25 21 C 0.000000 22 C 1.477654 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721845 3.022623 2.507134 1.401153 27 C 7.283187 5.974004 4.405820 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488878 5.518123 4.953603 3.764627 2.421892 30 C 5.127303 4.131972 3.772423 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307776 7.332207 9.053343 9.469994 10.900763 33 H 5.003432 6.454742 8.788987 8.599176 9.773291 34 H 2.963987 3.065762 4.268609 4.684795 6.032730 35 H 4.862144 5.264402 6.676003 6.282021 6.995229 36 H 1.085500 2.131136 4.486131 3.910830 4.943588 37 H 4.931601 3.482909 1.080095 2.212211 2.944577 38 H 6.292946 4.840257 2.722838 2.734354 2.162113 39 H 8.228070 6.868847 5.068348 4.654513 3.406394 40 H 6.951562 6.156441 5.896754 4.634855 3.406445 41 H 4.470997 3.733540 4.038676 2.675805 2.146680 42 H 2.751556 4.143835 6.478749 6.199419 7.343661 43 H 3.082652 4.110013 6.087921 6.127029 7.400678 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721929 2.455679 1.438168 2.455942 3.723262 32 H 11.922085 13.243349 13.627499 12.754976 11.378644 33 H 11.051241 12.174188 12.159953 11.019241 9.770181 34 H 6.964159 8.243453 8.690939 7.976390 6.645831 35 H 8.124369 8.980795 8.850399 7.835941 6.842520 36 H 6.262178 7.326738 7.310510 6.225615 4.935248 37 H 2.912488 4.246258 5.282278 5.310444 4.312355 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156124 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084239 2.150494 41 H 3.393827 3.873967 3.394222 2.148044 1.083448 42 H 8.602044 9.716959 9.742191 8.658669 7.391406 43 H 8.490080 9.705164 9.958765 9.056306 7.743287 31 32 33 34 35 31 C 0.000000 32 H 15.041348 0.000000 33 H 13.450730 4.167569 0.000000 34 H 10.088183 5.542216 6.116179 0.000000 35 H 9.977735 7.926793 7.016500 4.185972 0.000000 36 H 8.629808 6.874840 4.862092 3.974841 5.106780 37 H 6.624622 9.746127 9.766710 4.959507 7.468606 38 H 4.587105 11.773275 11.261093 6.856869 8.499900 39 H 2.673358 14.056226 13.152392 9.028129 9.903412 40 H 2.673816 13.231918 11.204433 8.591768 7.995939 41 H 4.601124 10.751172 8.889200 6.242723 6.149306 42 H 11.050412 5.193888 2.567923 4.796745 6.233331 43 H 11.319907 4.805309 3.522072 4.759609 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559494 0.000000 38 H 6.611068 2.251669 0.000000 39 H 8.325681 4.699118 2.460951 0.000000 40 H 6.548770 6.332374 4.958548 4.300515 0.000000 41 H 4.133209 4.785250 4.295367 4.958039 2.483772 42 H 2.487950 7.486299 8.829374 10.683436 8.927350 43 H 3.234466 6.967941 8.516953 10.571862 9.498319 41 42 43 41 H 0.000000 42 H 6.577010 0.000000 43 H 7.120510 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267980 0.0637222 0.0618063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5505978268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000106 -0.000063 0.000044 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2496 1726. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000430 -0.000000952 2 9 -0.000000075 0.000000705 0.000000465 3 9 -0.000000458 0.000001347 0.000000543 4 8 0.000000604 0.000001037 -0.000001111 5 1 -0.000000035 0.000001484 -0.000000489 6 7 -0.000000263 0.000003271 -0.000000913 7 7 0.000000252 0.000001754 -0.000000733 8 7 -0.000000723 0.000001947 -0.000000577 9 7 0.000000017 -0.000000315 -0.000000038 10 7 0.000000577 -0.000003521 0.000001177 11 6 -0.000000393 0.000002873 0.000000101 12 6 -0.000000334 0.000001689 -0.000000489 13 6 -0.000000278 0.000001435 -0.000000637 14 6 -0.000000280 -0.000000170 -0.000000246 15 6 0.000000472 0.000001541 0.000000843 16 6 -0.000000447 0.000000921 0.000000015 17 6 -0.000000635 0.000000076 0.000000451 18 6 -0.000000356 0.000001546 0.000000932 19 6 -0.000000825 0.000000698 0.000000977 20 6 -0.000000809 0.000000856 0.000000768 21 6 -0.000000015 0.000000459 -0.000001067 22 6 0.000000055 -0.000000232 0.000000209 23 6 0.000000745 -0.000001063 -0.000000994 24 6 0.000000373 -0.000001041 -0.000000224 25 6 0.000000280 -0.000001517 -0.000000045 26 6 0.000000591 -0.000002275 -0.000000330 27 6 0.000000434 -0.000002305 0.000000337 28 6 0.000000468 -0.000002617 0.000000540 29 6 0.000000140 -0.000002060 0.000000887 30 6 0.000000096 -0.000001674 0.000000486 31 6 0.000000231 -0.000003523 0.000000151 32 1 -0.000000218 0.000002734 -0.000000817 33 1 -0.000000496 0.000002346 0.000000294 34 1 -0.000000045 0.000000541 -0.000000292 35 1 -0.000000662 0.000000220 0.000001235 36 1 -0.000000053 0.000000197 0.000000354 37 1 0.000000758 -0.000001083 -0.000000884 38 1 0.000000822 -0.000001951 -0.000000593 39 1 0.000000825 -0.000002885 -0.000000270 40 1 0.000000060 -0.000002387 0.000001093 41 1 0.000000076 -0.000001356 0.000000622 42 1 -0.000000470 0.000001375 -0.000000019 43 1 0.000000100 0.000001352 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000155 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 120 DE= 8.19D-12 DEPred=-3.92D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00195 0.00224 0.00408 0.00950 0.01095 Eigenvalues --- 0.01311 0.01585 0.01634 0.01705 0.01818 Eigenvalues --- 0.01881 0.01918 0.01983 0.02069 0.02083 Eigenvalues --- 0.02127 0.02146 0.02158 0.02185 0.02198 Eigenvalues --- 0.02210 0.02258 0.02269 0.02378 0.02483 Eigenvalues --- 0.02505 0.02555 0.02599 0.02641 0.03037 Eigenvalues --- 0.03328 0.03596 0.04441 0.05282 0.05695 Eigenvalues --- 0.05956 0.06319 0.06702 0.07449 0.08158 Eigenvalues --- 0.08431 0.09150 0.10381 0.11311 0.12813 Eigenvalues --- 0.13596 0.15384 0.15745 0.15885 0.15989 Eigenvalues --- 0.16005 0.16014 0.16023 0.16060 0.16202 Eigenvalues --- 0.16763 0.17293 0.18499 0.20768 0.21112 Eigenvalues --- 0.22010 0.22656 0.22893 0.23077 0.23812 Eigenvalues --- 0.23967 0.24309 0.24602 0.24931 0.25004 Eigenvalues --- 0.25270 0.25886 0.26275 0.27471 0.28721 Eigenvalues --- 0.29922 0.30854 0.31002 0.31574 0.33166 Eigenvalues --- 0.33437 0.34338 0.34742 0.34895 0.35065 Eigenvalues --- 0.35167 0.35274 0.35352 0.35412 0.35447 Eigenvalues --- 0.35473 0.35558 0.35735 0.35852 0.36089 Eigenvalues --- 0.36356 0.37094 0.38571 0.40511 0.42530 Eigenvalues --- 0.42704 0.44573 0.44883 0.45821 0.46501 Eigenvalues --- 0.46836 0.47735 0.48493 0.49305 0.50576 Eigenvalues --- 0.51435 0.51846 0.52174 0.52457 0.54223 Eigenvalues --- 0.55215 0.55934 0.57493 0.58760 0.62473 Eigenvalues --- 0.64915 0.69435 1.30302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.74725948D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50928 0.49072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00000 2.49630 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74905 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 -0.00000 0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 -0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 -0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 -0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 -0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 -0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 -0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14189 -0.00000 -0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96165 -0.00000 -0.00000 -0.00000 -0.00000 1.96165 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 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0.00000 -0.00000 2.11680 A59 2.08720 0.00000 -0.00000 -0.00000 -0.00000 2.08720 A60 2.07918 -0.00000 0.00000 -0.00000 0.00000 2.07918 A61 2.10664 -0.00000 -0.00000 0.00000 -0.00000 2.10664 A62 2.10027 -0.00000 -0.00000 0.00000 -0.00000 2.10027 A63 2.07624 0.00000 0.00000 -0.00000 0.00000 2.07624 A64 2.08744 0.00000 -0.00000 0.00000 -0.00000 2.08744 A65 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A66 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A67 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A68 2.09109 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A69 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A70 2.08802 -0.00000 -0.00000 -0.00000 -0.00000 2.08802 A71 2.09231 -0.00000 0.00000 -0.00000 0.00000 2.09231 A72 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A73 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A74 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A75 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A76 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A77 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-0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.326959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606848 5.318269 7.278280 2 9 0 -1.117588 7.949375 3.830035 3 9 0 3.886696 9.618561 3.858110 4 8 0 3.104097 5.630772 4.900758 5 1 0 3.259503 5.388346 3.966185 6 7 0 5.281234 7.428705 0.957482 7 7 0 4.376834 6.028873 2.470978 8 7 0 4.959885 7.077844 3.090264 9 7 0 2.045536 7.545522 8.477221 10 7 0 -0.362102 9.394128 15.463698 11 6 0 4.592456 6.285994 1.193328 12 6 0 5.490398 7.901364 2.173720 13 6 0 4.932939 7.176717 4.541270 14 6 0 3.528692 6.933774 5.059553 15 6 0 2.414505 8.012835 4.918589 16 6 0 1.056037 7.523330 4.579237 17 6 0 0.112346 8.380441 4.146431 18 6 0 0.347013 9.811571 4.260707 19 6 0 1.636151 10.187598 4.203224 20 6 0 2.660903 9.352326 4.356325 21 6 0 3.059355 7.586269 6.291726 22 6 0 2.276081 6.926757 7.357085 23 6 0 0.975941 5.536110 8.857421 24 6 0 1.308893 6.770023 9.345534 25 6 0 0.949588 7.317669 10.667247 26 6 0 0.334614 6.521071 11.642167 27 6 0 -0.006417 7.050538 12.876468 28 6 0 0.270953 8.394686 13.152897 29 6 0 0.890068 9.199495 12.190647 30 6 0 1.225453 8.659659 10.957978 31 6 0 -0.079715 8.948479 14.433003 32 1 0 4.240147 5.626627 0.413494 33 1 0 6.002604 8.815470 2.436772 34 1 0 0.824408 6.471844 4.695391 35 1 0 -0.477008 10.448596 4.576579 36 1 0 3.686058 8.378495 6.689135 37 1 0 0.399325 4.753526 9.328252 38 1 0 0.125898 5.475454 11.443463 39 1 0 -0.481491 6.430895 13.628524 40 1 0 1.103141 10.239268 12.412110 41 1 0 1.704718 9.273128 10.204440 42 1 0 5.314124 8.155703 4.821080 43 1 0 5.575878 6.399892 4.964193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122076 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827017 4.934064 4.195478 0.000000 5 H 3.702182 5.073099 4.277823 0.977931 0.000000 6 N 7.609700 7.033319 3.892794 4.849939 4.159657 7 N 5.593562 5.976959 3.879463 2.771674 1.973410 8 N 5.646099 6.184053 2.862965 2.969151 2.552046 9 N 2.567209 5.636026 5.387350 4.192602 5.145539 10 N 9.353634 11.747348 12.360919 11.736826 12.702564 11 C 6.846678 6.505664 4.324947 4.048403 3.204883 12 C 6.914541 6.812574 2.890985 4.276302 3.808554 13 C 4.691260 6.140987 2.742979 2.421536 2.515825 14 C 3.350535 4.912339 2.963058 1.379605 1.912135 15 C 3.671667 3.696574 2.422873 2.479936 2.917026 16 C 3.528530 2.338260 3.594808 2.807081 3.128779 17 C 4.628057 1.341142 3.982687 4.132828 4.346231 18 C 5.557220 2.407968 3.567730 5.048788 5.304174 19 C 5.759097 3.568192 2.346883 4.837984 5.071911 20 C 5.091412 4.064757 1.349692 3.787189 4.027862 21 C 2.868256 4.861957 3.276765 2.400160 3.206099 22 C 1.743937 5.000282 4.699224 2.898056 3.851238 23 C 1.714405 5.956620 7.080396 4.493683 5.400063 24 C 2.543601 6.139985 6.698586 4.927138 5.886536 25 C 3.989321 7.170756 7.764345 6.382783 7.345899 26 C 4.702002 8.073311 9.099630 7.342293 8.292089 27 C 6.078083 9.158633 10.152923 8.677729 9.634431 28 C 6.764621 9.436213 10.048111 9.152253 10.117569 29 C 6.301511 8.688690 8.864907 8.413097 9.369144 30 C 4.985031 7.536705 7.642632 7.028043 7.982733 31 C 8.198353 10.700389 11.314141 10.583362 11.548992 32 H 7.358983 6.765592 5.284491 4.628840 3.693244 33 H 7.415746 7.306739 2.672494 4.961338 4.648536 34 H 2.935006 2.589071 4.469952 2.438557 2.763223 35 H 6.161323 2.685848 4.499675 6.011725 6.319828 36 H 3.746357 5.606568 3.097211 3.329708 4.066620 37 H 2.445288 6.537956 8.108809 5.261945 6.110269 38 H 4.423423 8.101286 9.425843 7.190326 8.107821 39 H 6.776777 9.935834 11.167061 9.469453 10.413585 40 H 7.129247 9.155723 9.016893 9.036729 9.975720 41 H 4.920661 7.095828 6.719840 6.584380 7.511639 42 H 5.275676 6.510888 2.259384 3.356463 3.551137 43 H 4.719969 6.963455 3.799551 2.589454 2.717506 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618922 6.142594 0.000000 10 N 15.688863 14.233525 13.667135 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192206 14.598069 13 C 3.609480 2.431647 1.454621 4.895387 12.339116 14 C 4.488133 2.870350 2.438682 3.775506 11.377076 15 C 4.924399 3.711825 3.270465 3.608099 10.991671 16 C 5.565820 4.207833 4.201849 4.021676 11.134743 17 C 6.147569 5.150037 5.129414 4.815606 11.372475 18 C 6.398116 5.809595 5.488333 5.079266 11.233170 19 C 5.606511 5.273236 4.685772 5.041350 11.463894 20 C 4.703040 4.188591 3.472967 4.541476 11.511474 21 C 5.780634 4.331207 3.757642 2.409538 9.954888 22 C 7.087863 5.393830 5.042955 1.300279 8.874971 23 C 9.193829 7.252278 7.176967 2.307883 7.766438 24 C 9.304448 7.564462 7.249338 1.377683 6.863679 25 C 10.632733 8.976961 8.576168 2.459519 5.388707 26 C 11.809121 10.034566 9.738489 3.740807 4.831560 27 C 13.044711 11.337147 10.974274 4.879436 3.508943 28 C 13.219841 11.685835 11.179300 5.072689 2.596043 29 C 12.190243 10.801961 10.192242 4.226141 3.509797 30 C 10.861608 9.427694 8.851500 2.840422 4.833351 31 C 14.582152 13.094846 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574507 16.182812 33 H 2.152159 3.226364 2.129240 7.331997 14.510173 34 H 5.894985 4.214733 4.477258 4.116573 11.220694 35 H 7.441435 6.894005 6.567413 5.477780 10.938668 36 H 6.024826 4.877576 4.033138 2.565620 9.716587 37 H 10.052831 8.029278 8.069304 3.351046 7.730372 38 H 11.846876 9.943954 9.783201 4.094971 5.635285 39 H 13.955641 12.176033 11.877796 5.845014 3.487530 40 H 12.512562 11.281427 10.571939 4.860836 3.489038 41 H 10.084621 8.801808 8.125693 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941999 12.125121 43 H 4.147168 2.791323 2.085827 5.110494 12.428382 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621126 1.516426 0.000000 15 C 4.647905 4.124058 2.680293 1.557452 0.000000 16 C 5.049915 5.058951 3.892551 2.586949 1.483311 17 C 5.760114 5.748439 4.984272 3.820740 2.455871 18 C 6.313660 5.870164 5.296403 4.363823 2.818294 19 C 5.746454 4.919449 4.477554 3.860360 2.418093 20 C 4.810181 3.856825 3.151131 2.664017 1.473462 21 C 5.480400 4.792414 2.596564 1.471149 1.575848 22 C 6.615744 6.176485 3.879456 2.616818 2.673011 23 C 8.507634 8.405154 6.081001 4.784747 4.870116 24 C 8.801962 8.378534 6.031588 4.829488 4.729144 25 C 10.202450 9.648816 7.308525 6.184285 5.972964 26 C 11.285510 10.869168 8.485116 7.328251 7.194290 27 C 12.578948 12.061828 9.689616 8.579906 8.373453 28 C 12.890046 12.166689 9.868013 8.845867 8.517304 29 C 11.963996 11.098965 8.885347 7.933999 7.524287 30 C 10.598085 9.794282 7.557692 6.563156 6.189220 31 C 14.290102 13.506022 11.229970 10.244082 9.880316 32 H 1.080290 3.136232 4.463325 4.878592 5.415057 33 H 3.151653 1.080343 2.873780 4.066940 4.436000 34 H 5.147541 5.493070 4.171405 2.767515 2.225507 35 H 7.380591 6.918964 6.322497 5.350969 3.796150 36 H 5.950127 4.885926 2.759040 2.183466 2.210291 37 H 9.279430 9.328197 7.024294 5.724353 5.842019 38 H 11.210370 10.981395 8.581503 7.379703 7.365460 39 H 13.431309 13.001472 10.604267 9.474267 9.314091 40 H 12.396159 11.381496 9.273440 8.418414 7.926508 41 H 9.922809 8.983628 6.847469 5.938798 5.480178 42 H 4.144539 2.665385 1.087203 2.176637 2.904774 43 H 3.898656 3.169931 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752498 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730666 4.053863 3.626881 2.650189 22 C 3.092062 4.135607 4.650915 4.581422 3.877633 23 C 4.717872 5.570407 6.309112 6.613151 6.136976 24 C 4.832080 5.572777 6.002640 6.183063 5.778272 25 C 6.092413 6.659692 6.901188 7.105734 6.848077 26 C 7.170073 7.726106 8.081676 8.394956 8.155435 27 C 8.378328 8.831551 9.054255 9.368262 9.219851 28 C 8.653512 9.007874 9.004687 9.229028 9.165622 29 C 7.795553 8.123123 7.972045 8.082816 8.033419 30 C 6.481380 6.907542 6.852152 6.937577 6.791327 31 C 10.020863 10.304034 10.217760 10.446434 10.450528 32 H 5.575792 6.209433 6.889942 6.476520 5.649846 33 H 5.543312 6.148767 6.025336 4.906017 3.890998 34 H 1.082944 2.109771 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161702 3.331187 36 H 3.478503 4.385974 4.370376 3.695230 2.727873 37 H 5.536807 6.331520 7.160068 7.571314 7.140292 38 H 7.223334 7.854031 8.393020 8.769619 8.466635 39 H 9.243755 9.698632 9.993567 10.365014 10.216804 40 H 8.290503 8.529851 8.197562 8.226334 8.252815 41 H 5.926676 6.327085 6.120559 6.070877 5.926298 42 H 4.311576 5.250158 5.265749 4.247097 2.947455 43 H 4.673251 5.868688 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889287 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953601 3.764627 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332213 9.053349 9.470002 10.900773 33 H 5.003431 6.454742 8.788986 8.599173 9.773285 34 H 2.963987 3.065764 4.268612 4.684812 6.032756 35 H 4.862151 5.264415 6.676016 6.282060 6.995292 36 H 1.085500 2.131134 4.486129 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840253 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038673 2.675805 2.146679 42 H 2.751552 4.143831 6.478746 6.199409 7.343646 43 H 3.082649 4.110010 6.087920 6.127015 7.400655 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922093 13.243358 13.627511 12.754989 11.378656 33 H 11.051230 12.174176 12.159944 11.019237 9.770180 34 H 6.964195 8.243492 8.690975 7.976419 6.645853 35 H 8.124451 8.980891 8.850493 7.836018 6.842581 36 H 6.262166 7.326727 7.310502 6.225612 4.935246 37 H 2.912491 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602021 9.716934 9.742170 8.658654 7.391395 43 H 8.490046 9.705125 9.958731 9.056282 7.743269 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088223 5.542230 6.116180 0.000000 35 H 9.977840 7.926804 7.016499 4.185972 0.000000 36 H 8.629799 6.874842 4.862091 3.974842 5.106792 37 H 6.624620 9.746134 9.766711 4.959507 7.468613 38 H 4.587105 11.773279 11.261077 6.856907 8.499984 39 H 2.673357 14.056235 13.152377 9.028173 9.903517 40 H 2.673816 13.231933 11.204433 8.591794 7.996013 41 H 4.601125 10.751185 8.889204 6.242736 6.149347 42 H 11.050388 5.193887 2.567922 4.796741 6.233326 43 H 11.319868 4.805307 3.522069 4.759611 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611053 2.251679 0.000000 39 H 8.325667 4.699122 2.460952 0.000000 40 H 6.548769 6.332369 4.958548 4.300514 0.000000 41 H 4.133213 4.785244 4.295367 4.958039 2.483773 42 H 2.487944 7.486298 8.829347 10.683407 8.927338 43 H 3.234458 6.967944 8.516913 10.571817 9.498298 41 42 43 41 H 0.000000 42 H 6.577007 0.000000 43 H 7.120503 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492651609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000060 0.000034 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 -0.000000361 -0.000000772 2 9 0.000000026 0.000000730 0.000000517 3 9 -0.000000384 0.000001425 0.000000537 4 8 0.000000272 0.000000961 -0.000000833 5 1 0.000000034 0.000001357 -0.000000868 6 7 -0.000000334 0.000002979 -0.000000688 7 7 0.000000170 0.000002267 -0.000000715 8 7 -0.000000478 0.000001697 -0.000000637 9 7 0.000000022 -0.000000435 0.000000037 10 7 0.000000418 -0.000003584 0.000000932 11 6 -0.000000569 0.000002403 -0.000000342 12 6 -0.000000433 0.000002150 0.000000151 13 6 0.000000001 0.000001355 -0.000000639 14 6 -0.000000082 0.000000391 -0.000000344 15 6 0.000000266 0.000001026 0.000000481 16 6 -0.000000362 0.000000731 -0.000000032 17 6 -0.000000828 0.000000728 0.000000320 18 6 -0.000000336 0.000000923 0.000001056 19 6 -0.000000828 0.000000629 0.000001095 20 6 -0.000000872 0.000001243 0.000000547 21 6 -0.000000001 0.000000462 -0.000000547 22 6 0.000000077 -0.000000183 -0.000000063 23 6 0.000000596 -0.000000960 -0.000000729 24 6 0.000000311 -0.000001168 -0.000000326 25 6 0.000000342 -0.000001639 -0.000000018 26 6 0.000000529 -0.000002144 -0.000000212 27 6 0.000000507 -0.000002630 -0.000000021 28 6 0.000000413 -0.000002621 0.000000491 29 6 0.000000240 -0.000002135 0.000000676 30 6 0.000000205 -0.000001579 0.000000530 31 6 0.000000380 -0.000003254 0.000000633 32 1 -0.000000254 0.000002757 -0.000000957 33 1 -0.000000527 0.000002348 0.000000148 34 1 -0.000000032 0.000000463 -0.000000265 35 1 -0.000000625 0.000000326 0.000001277 36 1 -0.000000088 0.000000313 0.000000281 37 1 0.000000725 -0.000001123 -0.000000914 38 1 0.000000723 -0.000001983 -0.000000624 39 1 0.000000721 -0.000002921 -0.000000240 40 1 0.000000074 -0.000002269 0.000001106 41 1 0.000000063 -0.000001345 0.000000690 42 1 -0.000000351 0.000001312 -0.000000014 43 1 0.000000014 0.000001359 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000098 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 121 DE= 4.55D-13 DEPred=-3.33D-11 R=-1.37D-02 Trust test=-1.37D-02 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.39434151D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41916 0.58084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 0.00000 -0.00000 0.00000 2.49630 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 0.00000 2.74884 R13 2.45717 0.00000 -0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 -0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 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0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14094 D111 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.781055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606880 5.318256 7.278290 2 9 0 -1.117589 7.949374 3.830068 3 9 0 3.886695 9.618559 3.858108 4 8 0 3.104105 5.630768 4.900756 5 1 0 3.259504 5.388346 3.966181 6 7 0 5.281218 7.428712 0.957471 7 7 0 4.376818 6.028882 2.470968 8 7 0 4.959881 7.077846 3.090254 9 7 0 2.045547 7.545518 8.477222 10 7 0 -0.362142 9.394145 15.463676 11 6 0 4.592433 6.286006 1.193317 12 6 0 5.490394 7.901366 2.173709 13 6 0 4.932944 7.176714 4.541261 14 6 0 3.528700 6.933771 5.059551 15 6 0 2.414513 8.012831 4.918595 16 6 0 1.056042 7.523327 4.579251 17 6 0 0.112347 8.380439 4.146456 18 6 0 0.347015 9.811569 4.260737 19 6 0 1.636153 10.187596 4.203244 20 6 0 2.660906 9.352324 4.356333 21 6 0 3.059370 7.586264 6.291729 22 6 0 2.276099 6.926750 7.357089 23 6 0 0.975967 5.536098 8.857429 24 6 0 1.308907 6.770017 9.345536 25 6 0 0.949593 7.317667 10.667245 26 6 0 0.334599 6.521076 11.642158 27 6 0 -0.006442 7.050548 12.876454 28 6 0 0.270936 8.394694 13.152886 29 6 0 0.890070 9.199496 12.190642 30 6 0 1.225464 8.659656 10.957977 31 6 0 -0.079745 8.948493 14.432986 32 1 0 4.240114 5.626644 0.413483 33 1 0 6.002608 8.815467 2.436760 34 1 0 0.824414 6.471840 4.695404 35 1 0 -0.477003 10.448593 4.576619 36 1 0 3.686073 8.378490 6.689135 37 1 0 0.399358 4.753511 9.328263 38 1 0 0.125875 5.475461 11.443453 39 1 0 -0.481530 6.430910 13.628506 40 1 0 1.103147 10.239268 12.412105 41 1 0 1.704743 9.273120 10.204444 42 1 0 5.314132 8.155699 4.821070 43 1 0 5.575886 6.399888 4.964177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122085 0.000000 3 F 5.948766 5.275398 0.000000 4 O 2.827015 4.934066 4.195478 0.000000 5 H 3.702181 5.073099 4.277821 0.977931 0.000000 6 N 7.609700 7.033323 3.892791 4.849940 4.159658 7 N 5.593558 5.976952 3.879454 2.771672 1.973408 8 N 5.646098 6.184054 2.862962 2.969151 2.552046 9 N 2.567209 5.636006 5.387350 4.192602 5.145539 10 N 9.353633 11.747293 12.360913 11.736828 12.702564 11 C 6.846676 6.505659 4.324938 4.048403 3.204882 12 C 6.914541 6.812581 2.890986 4.276304 3.808555 13 C 4.691258 6.140989 2.742980 2.421536 2.515826 14 C 3.350535 4.912340 2.963059 1.379605 1.912135 15 C 3.671671 3.696574 2.422874 2.479935 2.917023 16 C 3.528537 2.338260 3.594808 2.807081 3.128776 17 C 4.628064 1.341142 3.982686 4.132829 4.346230 18 C 5.557225 2.407968 3.567730 5.048788 5.304173 19 C 5.759101 3.568192 2.346883 4.837983 5.071909 20 C 5.091416 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861955 3.276767 2.400160 3.206098 22 C 1.743937 5.000276 4.699226 2.898056 3.851237 23 C 1.714405 5.956612 7.080398 4.493683 5.400062 24 C 2.543601 6.139964 6.698586 4.927138 5.886536 25 C 3.989321 7.170723 7.764343 6.382784 7.345898 26 C 4.702002 8.073267 9.099628 7.342296 8.292091 27 C 6.078083 9.158583 10.152919 8.677732 9.634432 28 C 6.764621 9.436166 10.048107 9.152255 10.117569 29 C 6.301511 8.688653 8.864903 8.413097 9.369143 30 C 4.985031 7.536676 7.642630 7.028042 7.982731 31 C 8.198353 10.700337 11.314136 10.583364 11.548992 32 H 7.358981 6.765582 5.284480 4.628839 3.693243 33 H 7.415748 7.306752 2.672503 4.961341 4.648538 34 H 2.935015 2.589071 4.469952 2.438557 2.763220 35 H 6.161327 2.685848 4.499675 6.011724 6.319827 36 H 3.746356 5.606565 3.097214 3.329708 4.066620 37 H 2.445288 6.537951 8.108810 5.261944 6.110268 38 H 4.423423 8.101239 9.425841 7.190330 8.107824 39 H 6.776776 9.935778 11.167058 9.469457 10.413587 40 H 7.129247 9.155689 9.016889 9.036728 9.975718 41 H 4.920661 7.095810 6.719838 6.584378 7.511636 42 H 5.275674 6.510890 2.259388 3.356463 3.551138 43 H 4.719963 6.963455 3.799552 2.589453 2.717506 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618920 6.142596 0.000000 10 N 15.688862 14.233524 13.667141 7.617409 0.000000 11 C 1.354926 1.320983 2.088156 7.818457 15.422434 12 C 1.321511 2.198775 1.341523 7.192209 14.598074 13 C 3.609480 2.431648 1.454621 4.895392 12.339128 14 C 4.488134 2.870347 2.438682 3.775507 11.377078 15 C 4.924398 3.711816 3.270463 3.608094 10.991659 16 C 5.565820 4.207823 4.201848 4.021665 11.134716 17 C 6.147572 5.150029 5.129415 4.815588 11.372431 18 C 6.398119 5.809587 5.488333 5.079246 11.233120 19 C 5.606512 5.273228 4.685772 5.041335 11.463859 20 C 4.703039 4.188582 3.472966 4.541469 11.511457 21 C 5.780634 4.331203 3.757642 2.409539 9.954888 22 C 7.087863 5.393827 5.042955 1.300279 8.874971 23 C 9.193829 7.252276 7.176967 2.307883 7.766438 24 C 9.304449 7.564460 7.249340 1.377683 6.863679 25 C 10.632733 8.976959 8.576171 2.459519 5.388707 26 C 11.809123 10.034566 9.738496 3.740808 4.831560 27 C 13.044712 11.337148 10.974280 4.879437 3.508943 28 C 13.219840 11.685834 11.179305 5.072689 2.596043 29 C 12.190241 10.801957 10.192244 4.226140 3.509797 30 C 10.861606 9.427690 8.851501 2.840420 4.833351 31 C 14.582151 13.094844 12.552080 6.477370 1.157876 32 H 2.151109 2.100887 3.128762 8.574501 16.182803 33 H 2.152159 3.226364 2.129240 7.332004 14.510184 34 H 5.894984 4.214724 4.477257 4.116564 11.220671 35 H 7.441439 6.893997 6.567414 5.477755 10.938604 36 H 6.024826 4.877573 4.033139 2.565623 9.716592 37 H 10.052831 8.029275 8.069303 3.351046 7.730372 38 H 11.846880 9.943957 9.783209 4.094973 5.635285 39 H 13.955644 12.176035 11.877805 5.845015 3.487530 40 H 12.512559 11.281422 10.571939 4.860835 3.489038 41 H 10.084618 8.801802 8.125691 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.942005 12.125134 43 H 4.147168 2.791326 2.085828 5.110503 12.428403 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621128 1.516426 0.000000 15 C 4.647898 4.124059 2.680293 1.557451 0.000000 16 C 5.049908 5.058955 3.892551 2.586949 1.483311 17 C 5.760109 5.748446 4.984273 3.820741 2.455871 18 C 6.313655 5.870171 5.296404 4.363822 2.818294 19 C 5.746448 4.919454 4.477554 3.860360 2.418093 20 C 4.810174 3.856828 3.151132 2.664016 1.473462 21 C 5.480397 4.792416 2.596565 1.471149 1.575848 22 C 6.615742 6.176487 3.879458 2.616818 2.673010 23 C 8.507632 8.405156 6.081002 4.784747 4.870116 24 C 8.801959 8.378537 6.031592 4.829489 4.729140 25 C 10.202447 9.648820 7.308532 6.184286 5.972957 26 C 11.285508 10.869174 8.485127 7.328255 7.194281 27 C 12.578946 12.061834 9.689629 8.579909 8.373442 28 C 12.890042 12.166693 9.868023 8.845868 8.517293 29 C 11.963991 11.098967 8.885354 7.933999 7.524279 30 C 10.598079 9.794284 7.557696 6.563155 6.189213 31 C 14.290098 13.506027 11.229981 10.244084 9.880304 32 H 1.080290 3.136232 4.463326 4.878589 5.415047 33 H 3.151653 1.080343 2.873780 4.066944 4.436007 34 H 5.147535 5.493073 4.171405 2.767516 2.225507 35 H 7.380586 6.918971 6.322497 5.350968 3.796149 36 H 5.950126 4.885928 2.759042 2.183466 2.210291 37 H 9.279427 9.328198 7.024294 5.724353 5.842019 38 H 11.210371 10.981403 8.581517 7.379708 7.365452 39 H 13.431308 13.001480 10.604281 9.474271 9.314080 40 H 12.396153 11.381497 9.273444 8.418412 7.926500 41 H 9.922803 8.983627 6.847470 5.938796 5.480173 42 H 4.144538 2.665385 1.087203 2.176638 2.904775 43 H 3.898658 3.169930 1.093477 2.117804 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730664 4.053860 3.626878 2.650189 22 C 3.092059 4.135601 4.650908 4.581417 3.877631 23 C 4.717869 5.570402 6.309104 6.613146 6.136975 24 C 4.832069 5.572760 6.002621 6.183050 5.778266 25 C 6.092396 6.659665 6.901158 7.105713 6.848068 26 C 7.170052 7.726071 8.081638 8.394930 8.155423 27 C 8.378304 8.831511 9.054212 9.368231 9.219837 28 C 8.653490 9.007837 9.004645 9.228997 9.165607 29 C 7.795535 8.123092 7.972009 8.082790 8.033406 30 C 6.481366 6.907518 6.852124 6.937556 6.791317 31 C 10.020838 10.303993 10.217713 10.446401 10.450511 32 H 5.575781 6.209423 6.889933 6.476510 5.649836 33 H 5.543321 6.148779 6.025350 4.906030 3.891008 34 H 1.082944 2.109771 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161702 3.331187 36 H 3.478503 4.385971 4.370371 3.695225 2.727872 37 H 5.536806 6.331516 7.160063 7.571311 7.140292 38 H 7.223311 7.853995 8.392981 8.769593 8.466624 39 H 9.243729 9.698588 9.993519 10.364981 10.216788 40 H 8.290486 8.529823 8.197528 8.226309 8.252803 41 H 5.926667 6.327070 6.120539 6.070862 5.926291 42 H 4.311578 5.250160 5.265751 4.247098 2.947456 43 H 4.673251 5.868688 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401154 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127305 4.131972 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307776 7.332209 9.053345 9.469997 10.900766 33 H 5.003436 6.454747 8.788991 8.599179 9.773292 34 H 2.963987 3.065763 4.268610 4.684803 6.032742 35 H 4.862146 5.264405 6.676006 6.282035 6.995255 36 H 1.085500 2.131135 4.486130 3.910827 4.943584 37 H 4.931601 3.482908 1.080095 2.212210 2.944576 38 H 6.292944 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951564 6.156442 5.896754 4.634855 3.406445 41 H 4.471000 3.733542 4.038675 2.675805 2.146680 42 H 2.751553 4.143833 6.478748 6.199414 7.343654 43 H 3.082650 4.110012 6.087921 6.127023 7.400668 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922088 13.243352 13.627503 12.754981 11.378648 33 H 11.051240 12.174187 12.159953 11.019244 9.770185 34 H 6.964176 8.243471 8.690955 7.976404 6.645841 35 H 8.124403 8.980835 8.850438 7.835973 6.842545 36 H 6.262172 7.326733 7.310506 6.225614 4.935247 37 H 2.912489 4.246259 5.282277 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602034 9.716948 9.742181 8.658662 7.391401 43 H 8.490065 9.705146 9.958749 9.056294 7.743278 31 32 33 34 35 31 C 0.000000 32 H 15.041353 0.000000 33 H 13.450730 4.167569 0.000000 34 H 10.088202 5.542220 6.116187 0.000000 35 H 9.977779 7.926795 7.016513 4.185972 0.000000 36 H 8.629803 6.874839 4.862096 3.974842 5.106785 37 H 6.624621 9.746130 9.766714 4.959507 7.468606 38 H 4.587105 11.773277 11.261090 6.856886 8.499935 39 H 2.673357 14.056229 13.152389 9.028149 9.903456 40 H 2.673816 13.231923 11.204438 8.591780 7.995970 41 H 4.601124 10.751177 8.889207 6.242730 6.149322 42 H 11.050400 5.193887 2.567923 4.796743 6.233327 43 H 11.319888 4.805310 3.522066 4.759611 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611061 2.251674 0.000000 39 H 8.325674 4.699119 2.460951 0.000000 40 H 6.548770 6.332372 4.958548 4.300514 0.000000 41 H 4.133210 4.785247 4.295367 4.958039 2.483773 42 H 2.487946 7.486299 8.829362 10.683423 8.927343 43 H 3.234460 6.967944 8.516936 10.571842 9.498308 41 42 43 41 H 0.000000 42 H 6.577008 0.000000 43 H 7.120506 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267973 0.0637221 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5499726335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000033 -0.000020 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1852 687. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000000300 -0.000000897 2 9 -0.000000276 0.000000661 0.000000403 3 9 -0.000000527 0.000001452 0.000000586 4 8 0.000000416 0.000000984 -0.000000914 5 1 0.000000003 0.000001395 -0.000000742 6 7 -0.000000362 0.000002955 -0.000000397 7 7 -0.000000029 0.000001833 -0.000000888 8 7 -0.000000384 0.000002018 -0.000000421 9 7 0.000000080 -0.000000555 -0.000000062 10 7 0.000000509 -0.000003590 0.000001006 11 6 -0.000000356 0.000002615 -0.000000409 12 6 -0.000000405 0.000002125 -0.000000413 13 6 -0.000000136 0.000001388 -0.000000452 14 6 -0.000000279 0.000000207 -0.000000305 15 6 0.000000045 0.000001227 0.000000596 16 6 -0.000000231 0.000000767 0.000000081 17 6 -0.000000451 0.000000220 0.000000505 18 6 -0.000000478 0.000001206 0.000000924 19 6 -0.000000558 0.000000822 0.000000995 20 6 -0.000000728 0.000000927 0.000000639 21 6 -0.000000054 0.000000484 -0.000000703 22 6 0.000000129 -0.000000146 -0.000000041 23 6 0.000000603 -0.000000930 -0.000000864 24 6 0.000000349 -0.000001006 -0.000000144 25 6 0.000000310 -0.000001577 -0.000000019 26 6 0.000000626 -0.000002116 -0.000000366 27 6 0.000000523 -0.000002517 0.000000117 28 6 0.000000441 -0.000002647 0.000000446 29 6 0.000000200 -0.000002114 0.000000715 30 6 0.000000107 -0.000001747 0.000000467 31 6 0.000000299 -0.000003271 0.000000618 32 1 -0.000000201 0.000002754 -0.000000855 33 1 -0.000000583 0.000002299 0.000000218 34 1 -0.000000018 0.000000666 -0.000000299 35 1 -0.000000722 0.000000375 0.000001288 36 1 -0.000000108 0.000000244 0.000000286 37 1 0.000000682 -0.000001162 -0.000000868 38 1 0.000000766 -0.000002014 -0.000000606 39 1 0.000000778 -0.000002933 -0.000000208 40 1 0.000000048 -0.000002291 0.000001106 41 1 0.000000035 -0.000001332 0.000000645 42 1 -0.000000397 0.000001344 -0.000000033 43 1 0.000000134 0.000001278 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000079 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -2.50D-11 DEPred=-2.78D-11 R= 8.99D-01 Trust test= 8.99D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.62425187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62747 0.37253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74884 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-0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.101583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606867 5.318261 7.278286 2 9 0 -1.117589 7.949372 3.830055 3 9 0 3.886695 9.618560 3.858107 4 8 0 3.104102 5.630769 4.900757 5 1 0 3.259503 5.388346 3.966182 6 7 0 5.281226 7.428709 0.957476 7 7 0 4.376823 6.028879 2.470972 8 7 0 4.959883 7.077845 3.090258 9 7 0 2.045543 7.545520 8.477221 10 7 0 -0.362125 9.394138 15.463685 11 6 0 4.592442 6.286003 1.193321 12 6 0 5.490397 7.901365 2.173714 13 6 0 4.932942 7.176716 4.541265 14 6 0 3.528697 6.933771 5.059552 15 6 0 2.414510 8.012833 4.918593 16 6 0 1.056040 7.523327 4.579246 17 6 0 0.112346 8.380438 4.146446 18 6 0 0.347013 9.811569 4.260724 19 6 0 1.636151 10.187596 4.203235 20 6 0 2.660904 9.352325 4.356329 21 6 0 3.059364 7.586266 6.291728 22 6 0 2.276092 6.926753 7.357087 23 6 0 0.975956 5.536103 8.857425 24 6 0 1.308901 6.770019 9.345535 25 6 0 0.949591 7.317668 10.667245 26 6 0 0.334604 6.521074 11.642161 27 6 0 -0.006433 7.050545 12.876459 28 6 0 0.270943 8.394691 13.152891 29 6 0 0.890071 9.199496 12.190645 30 6 0 1.225461 8.659657 10.957978 31 6 0 -0.079732 8.948487 14.432993 32 1 0 4.240127 5.626639 0.413488 33 1 0 6.002609 8.815468 2.436766 34 1 0 0.824412 6.471841 4.695400 35 1 0 -0.477006 10.448593 4.576602 36 1 0 3.686067 8.378491 6.689135 37 1 0 0.399344 4.753518 9.328259 38 1 0 0.125882 5.475459 11.443456 39 1 0 -0.481516 6.430905 13.628513 40 1 0 1.103147 10.239267 12.412108 41 1 0 1.704735 9.273123 10.204443 42 1 0 5.314128 8.155702 4.821074 43 1 0 5.575883 6.399891 4.964184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122080 0.000000 3 F 5.948765 5.275398 0.000000 4 O 2.827016 4.934065 4.195479 0.000000 5 H 3.702182 5.073097 4.277821 0.977931 0.000000 6 N 7.609701 7.033322 3.892791 4.849940 4.159659 7 N 5.593560 5.976953 3.879456 2.771672 1.973409 8 N 5.646099 6.184053 2.862963 2.969151 2.552047 9 N 2.567209 5.636014 5.387351 4.192602 5.145539 10 N 9.353633 11.747316 12.360917 11.736828 12.702564 11 C 6.846677 6.505660 4.324940 4.048403 3.204883 12 C 6.914542 6.812580 2.890986 4.276304 3.808556 13 C 4.691259 6.140988 2.742980 2.421536 2.515826 14 C 3.350535 4.912339 2.963059 1.379605 1.912135 15 C 3.671669 3.696574 2.422874 2.479936 2.917024 16 C 3.528533 2.338260 3.594808 2.807081 3.128776 17 C 4.628060 1.341141 3.982686 4.132828 4.346229 18 C 5.557222 2.407968 3.567730 5.048788 5.304172 19 C 5.759098 3.568192 2.346883 4.837983 5.071909 20 C 5.091414 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861956 3.276767 2.400160 3.206098 22 C 1.743937 5.000278 4.699226 2.898057 3.851237 23 C 1.714405 5.956614 7.080397 4.493683 5.400062 24 C 2.543601 6.139972 6.698587 4.927138 5.886536 25 C 3.989321 7.170736 7.764344 6.382784 7.345898 26 C 4.702002 8.073283 9.099630 7.342295 8.292090 27 C 6.078083 9.158602 10.152921 8.677731 9.634432 28 C 6.764621 9.436185 10.048110 9.152254 10.117569 29 C 6.301511 8.688669 8.864905 8.413097 9.369143 30 C 4.985031 7.536689 7.642632 7.028043 7.982732 31 C 8.198353 10.700359 11.314139 10.583363 11.548992 32 H 7.358982 6.765585 5.284482 4.628840 3.693243 33 H 7.415748 7.306750 2.672502 4.961340 4.648538 34 H 2.935009 2.589071 4.469952 2.438557 2.763220 35 H 6.161325 2.685848 4.499675 6.011725 6.319826 36 H 3.746356 5.606567 3.097215 3.329708 4.066620 37 H 2.445288 6.537952 8.108810 5.261944 6.110268 38 H 4.423423 8.101256 9.425842 7.190329 8.107823 39 H 6.776777 9.935799 11.167060 9.469456 10.413586 40 H 7.129247 9.155705 9.016892 9.036729 9.975719 41 H 4.920661 7.095819 6.719840 6.584379 7.511637 42 H 5.275675 6.510888 2.259386 3.356463 3.551138 43 H 4.719967 6.963455 3.799551 2.589454 2.717508 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618920 6.142595 0.000000 10 N 15.688863 14.233524 13.667139 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192208 14.598072 13 C 3.609480 2.431648 1.454621 4.895390 12.339123 14 C 4.488134 2.870348 2.438682 3.775506 11.377077 15 C 4.924399 3.711819 3.270464 3.608096 10.991664 16 C 5.565821 4.207826 4.201848 4.021669 11.134727 17 C 6.147572 5.150030 5.129414 4.815595 11.372450 18 C 6.398118 5.809589 5.488333 5.079255 11.233141 19 C 5.606512 5.273229 4.685772 5.041341 11.463874 20 C 4.703040 4.188584 3.472966 4.541472 11.511464 21 C 5.780635 4.331204 3.757642 2.409539 9.954888 22 C 7.087864 5.393828 5.042955 1.300279 8.874971 23 C 9.193830 7.252277 7.176967 2.307883 7.766438 24 C 9.304449 7.564460 7.249339 1.377683 6.863679 25 C 10.632733 8.976960 8.576170 2.459519 5.388707 26 C 11.809122 10.034566 9.738493 3.740808 4.831560 27 C 13.044712 11.337147 10.974278 4.879436 3.508943 28 C 13.219841 11.685834 11.179303 5.072689 2.596043 29 C 12.190242 10.801958 10.192243 4.226141 3.509797 30 C 10.861607 9.427691 8.851500 2.840421 4.833351 31 C 14.582152 13.094845 12.552078 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574503 16.182806 33 H 2.152159 3.226364 2.129240 7.332002 14.510180 34 H 5.894986 4.214727 4.477258 4.116567 11.220680 35 H 7.441438 6.893998 6.567413 5.477766 10.938631 36 H 6.024826 4.877574 4.033138 2.565622 9.716590 37 H 10.052832 8.029276 8.069304 3.351046 7.730372 38 H 11.846879 9.943956 9.783206 4.094972 5.635285 39 H 13.955643 12.176034 11.877802 5.845015 3.487530 40 H 12.512561 11.281423 10.571939 4.860835 3.489038 41 H 10.084619 8.801804 8.125691 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.942002 12.125128 43 H 4.147168 2.791326 2.085828 5.110499 12.428394 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621128 1.516426 0.000000 15 C 4.647901 4.124060 2.680293 1.557452 0.000000 16 C 5.049911 5.058955 3.892551 2.586949 1.483311 17 C 5.760110 5.748445 4.984273 3.820741 2.455871 18 C 6.313655 5.870169 5.296404 4.363823 2.818294 19 C 5.746448 4.919453 4.477554 3.860360 2.418093 20 C 4.810175 3.856828 3.151131 2.664017 1.473462 21 C 5.480398 4.792416 2.596564 1.471149 1.575848 22 C 6.615743 6.176487 3.879457 2.616818 2.673010 23 C 8.507633 8.405155 6.081002 4.784747 4.870115 24 C 8.801961 8.378536 6.031591 4.829489 4.729141 25 C 10.202448 9.648819 7.308529 6.184286 5.972960 26 C 11.285509 10.869172 8.485123 7.328253 7.194284 27 C 12.578947 12.061832 9.689624 8.579908 8.373446 28 C 12.890044 12.166692 9.868019 8.845868 8.517297 29 C 11.963993 11.098966 8.885351 7.933999 7.524282 30 C 10.598081 9.794283 7.557694 6.563156 6.189216 31 C 14.290100 13.506026 11.229976 10.244083 9.880309 32 H 1.080290 3.136232 4.463326 4.878590 5.415051 33 H 3.151653 1.080343 2.873780 4.066944 4.436006 34 H 5.147538 5.493073 4.171405 2.767516 2.225507 35 H 7.380586 6.918970 6.322497 5.350969 3.796149 36 H 5.950126 4.885927 2.759041 2.183466 2.210291 37 H 9.279428 9.328198 7.024294 5.724353 5.842018 38 H 11.210371 10.981401 8.581512 7.379706 7.365454 39 H 13.431308 13.001478 10.604276 9.474269 9.314084 40 H 12.396155 11.381496 9.273442 8.418413 7.926503 41 H 9.922805 8.983628 6.847469 5.938797 5.480175 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898658 3.169930 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730665 4.053862 3.626879 2.650189 22 C 3.092060 4.135603 4.650911 4.581419 3.877632 23 C 4.717869 5.570403 6.309107 6.613148 6.136975 24 C 4.832073 5.572766 6.002629 6.183055 5.778269 25 C 6.092402 6.659676 6.901171 7.105721 6.848072 26 C 7.170060 7.726084 8.081653 8.394940 8.155428 27 C 8.378313 8.831526 9.054229 9.368244 9.219843 28 C 8.653498 9.007852 9.004663 9.229010 9.165614 29 C 7.795542 8.123105 7.972025 8.082802 8.033412 30 C 6.481371 6.907529 6.852137 6.937565 6.791322 31 C 10.020848 10.304010 10.217733 10.446415 10.450518 32 H 5.575785 6.209425 6.889935 6.476512 5.649838 33 H 5.543320 6.148777 6.025347 4.906028 3.891006 34 H 1.082944 2.109771 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161702 3.331187 36 H 3.478503 4.385973 4.370374 3.695228 2.727874 37 H 5.536806 6.331517 7.160064 7.571312 7.140292 38 H 7.223319 7.854008 8.392996 8.769603 8.466628 39 H 9.243738 9.698605 9.993538 10.364994 10.216795 40 H 8.290493 8.529836 8.197544 8.226321 8.252809 41 H 5.926671 6.327078 6.120550 6.070870 5.926295 42 H 4.311577 5.250158 5.265749 4.247097 2.947455 43 H 4.673251 5.868688 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332210 9.053347 9.469999 10.900769 33 H 5.003435 6.454746 8.788990 8.599177 9.773290 34 H 2.963986 3.065762 4.268609 4.684805 6.032747 35 H 4.862148 5.264409 6.676009 6.282045 6.995270 36 H 1.085500 2.131135 4.486129 3.910826 4.943583 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896753 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751552 4.143832 6.478747 6.199411 7.343651 43 H 3.082649 4.110011 6.087922 6.127020 7.400663 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922090 13.243355 13.627506 12.754984 11.378651 33 H 11.051237 12.174184 12.159950 11.019242 9.770184 34 H 6.964182 8.243478 8.690962 7.976409 6.645846 35 H 8.124422 8.980858 8.850461 7.835993 6.842561 36 H 6.262170 7.326731 7.310504 6.225613 4.935247 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602029 9.716942 9.742176 8.658658 7.391398 43 H 8.490058 9.705138 9.958742 9.056289 7.743274 31 32 33 34 35 31 C 0.000000 32 H 15.041356 0.000000 33 H 13.450726 4.167569 0.000000 34 H 10.088210 5.542224 6.116187 0.000000 35 H 9.977805 7.926797 7.016510 4.185972 0.000000 36 H 8.629802 6.874840 4.862094 3.974842 5.106789 37 H 6.624620 9.746132 9.766714 4.959506 7.468608 38 H 4.587105 11.773278 11.261086 6.856893 8.499954 39 H 2.673357 14.056232 13.152385 9.028157 9.903480 40 H 2.673816 13.231926 11.204436 8.591785 7.995990 41 H 4.601124 10.751180 8.889206 6.242732 6.149335 42 H 11.050394 5.193887 2.567922 4.796741 6.233326 43 H 11.319880 4.805310 3.522066 4.759611 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611058 2.251675 0.000000 39 H 8.325672 4.699120 2.460952 0.000000 40 H 6.548769 6.332370 4.958548 4.300514 0.000000 41 H 4.133211 4.785246 4.295367 4.958039 2.483773 42 H 2.487944 7.486299 8.829356 10.683416 8.927340 43 H 3.234458 6.967945 8.516928 10.571833 9.498303 41 42 43 41 H 0.000000 42 H 6.577006 0.000000 43 H 7.120503 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267970 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5496910803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000012 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1216 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000000324 -0.000000884 2 9 -0.000000394 0.000000649 0.000000396 3 9 -0.000000574 0.000001424 0.000000581 4 8 0.000000357 0.000000933 -0.000000887 5 1 0.000000024 0.000001374 -0.000000788 6 7 -0.000000458 0.000002852 -0.000000240 7 7 -0.000000127 0.000001741 -0.000000896 8 7 -0.000000281 0.000002064 -0.000000353 9 7 -0.000000013 -0.000000611 -0.000000041 10 7 0.000000434 -0.000003583 0.000000933 11 6 -0.000000334 0.000002717 -0.000000593 12 6 -0.000000332 0.000002181 -0.000000498 13 6 -0.000000124 0.000001383 -0.000000351 14 6 -0.000000274 0.000000408 -0.000000336 15 6 -0.000000101 0.000001099 0.000000387 16 6 -0.000000131 0.000000721 0.000000073 17 6 -0.000000348 0.000000292 0.000000539 18 6 -0.000000501 0.000001095 0.000000980 19 6 -0.000000526 0.000000882 0.000001002 20 6 -0.000000648 0.000000958 0.000000625 21 6 -0.000000036 0.000000477 -0.000000511 22 6 0.000000154 -0.000000118 -0.000000086 23 6 0.000000602 -0.000000918 -0.000000745 24 6 0.000000366 -0.000000931 -0.000000162 25 6 0.000000342 -0.000001601 -0.000000009 26 6 0.000000639 -0.000002058 -0.000000413 27 6 0.000000485 -0.000002692 0.000000014 28 6 0.000000442 -0.000002657 0.000000388 29 6 0.000000280 -0.000002069 0.000000601 30 6 0.000000154 -0.000001815 0.000000457 31 6 0.000000315 -0.000003177 0.000000846 32 1 -0.000000231 0.000002782 -0.000000843 33 1 -0.000000582 0.000002270 0.000000202 34 1 -0.000000015 0.000000692 -0.000000316 35 1 -0.000000729 0.000000417 0.000001323 36 1 -0.000000116 0.000000256 0.000000247 37 1 0.000000679 -0.000001187 -0.000000883 38 1 0.000000726 -0.000002006 -0.000000599 39 1 0.000000725 -0.000002932 -0.000000187 40 1 0.000000052 -0.000002255 0.000001128 41 1 0.000000040 -0.000001332 0.000000693 42 1 -0.000000345 0.000001334 -0.000000049 43 1 0.000000104 0.000001265 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000067 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 5.91D-12 DEPred=-8.10D-12 R=-7.30D-01 Trust test=-7.30D-01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.54553616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50423 0.49577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49630 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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-0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14094 D111 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.302060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606873 5.318258 7.278288 2 9 0 -1.117589 7.949373 3.830063 3 9 0 3.886695 9.618558 3.858106 4 8 0 3.104103 5.630768 4.900757 5 1 0 3.259501 5.388347 3.966181 6 7 0 5.281224 7.428711 0.957474 7 7 0 4.376818 6.028882 2.470968 8 7 0 4.959881 7.077846 3.090256 9 7 0 2.045545 7.545519 8.477222 10 7 0 -0.362134 9.394142 15.463680 11 6 0 4.592437 6.286007 1.193318 12 6 0 5.490398 7.901365 2.173712 13 6 0 4.932942 7.176715 4.541263 14 6 0 3.528698 6.933770 5.059551 15 6 0 2.414511 8.012832 4.918595 16 6 0 1.056040 7.523327 4.579250 17 6 0 0.112346 8.380438 4.146452 18 6 0 0.347014 9.811569 4.260729 19 6 0 1.636153 10.187595 4.203238 20 6 0 2.660905 9.352323 4.356330 21 6 0 3.059367 7.586264 6.291728 22 6 0 2.276096 6.926751 7.357088 23 6 0 0.975962 5.536101 8.857427 24 6 0 1.308905 6.770018 9.345536 25 6 0 0.949592 7.317668 10.667245 26 6 0 0.334603 6.521075 11.642160 27 6 0 -0.006436 7.050546 12.876457 28 6 0 0.270939 8.394693 13.152888 29 6 0 0.890068 9.199497 12.190643 30 6 0 1.225461 8.659657 10.957977 31 6 0 -0.079739 8.948490 14.432989 32 1 0 4.240118 5.626645 0.413484 33 1 0 6.002614 8.815465 2.436765 34 1 0 0.824413 6.471841 4.695405 35 1 0 -0.477004 10.448593 4.576609 36 1 0 3.686072 8.378489 6.689135 37 1 0 0.399351 4.753515 9.328261 38 1 0 0.125882 5.475460 11.443455 39 1 0 -0.481521 6.430907 13.628510 40 1 0 1.103145 10.239268 12.412106 41 1 0 1.704737 9.273122 10.204443 42 1 0 5.314129 8.155700 4.821073 43 1 0 5.575885 6.399889 4.964180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122081 0.000000 3 F 5.948765 5.275398 0.000000 4 O 2.827015 4.934065 4.195478 0.000000 5 H 3.702181 5.073096 4.277820 0.977931 0.000000 6 N 7.609702 7.033326 3.892789 4.849942 4.159660 7 N 5.593559 5.976950 3.879451 2.771672 1.973409 8 N 5.646098 6.184054 2.862961 2.969151 2.552048 9 N 2.567209 5.636009 5.387351 4.192603 5.145539 10 N 9.353634 11.747303 12.360917 11.736828 12.702564 11 C 6.846677 6.505660 4.324935 4.048404 3.204884 12 C 6.914543 6.812584 2.890986 4.276305 3.808557 13 C 4.691258 6.140988 2.742980 2.421536 2.515827 14 C 3.350534 4.912339 2.963059 1.379605 1.912135 15 C 3.671670 3.696574 2.422874 2.479936 2.917023 16 C 3.528534 2.338260 3.594808 2.807082 3.128775 17 C 4.628062 1.341142 3.982686 4.132829 4.346227 18 C 5.557224 2.407968 3.567730 5.048789 5.304171 19 C 5.759100 3.568192 2.346883 4.837984 5.071907 20 C 5.091415 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861955 3.276768 2.400160 3.206098 22 C 1.743937 5.000276 4.699227 2.898057 3.851237 23 C 1.714405 5.956612 7.080398 4.493683 5.400062 24 C 2.543601 6.139967 6.698587 4.927138 5.886535 25 C 3.989321 7.170728 7.764345 6.382784 7.345898 26 C 4.702002 8.073274 9.099630 7.342295 8.292090 27 C 6.078082 9.158591 10.152921 8.677731 9.634432 28 C 6.764621 9.436174 10.048110 9.152255 10.117569 29 C 6.301511 8.688658 8.864905 8.413097 9.369143 30 C 4.985031 7.536680 7.642632 7.028043 7.982731 31 C 8.198353 10.700346 11.314139 10.583364 11.548992 32 H 7.358982 6.765582 5.284477 4.628840 3.693244 33 H 7.415749 7.306757 2.672505 4.961342 4.648540 34 H 2.935010 2.589071 4.469952 2.438557 2.763219 35 H 6.161327 2.685848 4.499675 6.011725 6.319825 36 H 3.746356 5.606567 3.097216 3.329708 4.066620 37 H 2.445288 6.537950 8.108810 5.261944 6.110267 38 H 4.423423 8.101247 9.425842 7.190329 8.107823 39 H 6.776776 9.935788 11.167060 9.469456 10.413586 40 H 7.129247 9.155694 9.016892 9.036729 9.975718 41 H 4.920661 7.095812 6.719840 6.584379 7.511636 42 H 5.275673 6.510889 2.259386 3.356463 3.551138 43 H 4.719965 6.963456 3.799551 2.589454 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618919 6.142595 0.000000 10 N 15.688864 14.233524 13.667140 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422435 12 C 1.321511 2.198775 1.341523 7.192209 14.598074 13 C 3.609480 2.431648 1.454621 4.895391 12.339126 14 C 4.488135 2.870347 2.438682 3.775506 11.377078 15 C 4.924400 3.711816 3.270464 3.608094 10.991661 16 C 5.565824 4.207823 4.201849 4.021666 11.134720 17 C 6.147574 5.150027 5.129415 4.815591 11.372440 18 C 6.398120 5.809585 5.488332 5.079252 11.233132 19 C 5.606512 5.273225 4.685771 5.041340 11.463868 20 C 4.703039 4.188580 3.472965 4.541471 11.511462 21 C 5.780635 4.331203 3.757642 2.409539 9.954888 22 C 7.087865 5.393827 5.042955 1.300279 8.874971 23 C 9.193830 7.252276 7.176967 2.307883 7.766438 24 C 9.304450 7.564460 7.249339 1.377683 6.863679 25 C 10.632734 8.976959 8.576171 2.459519 5.388707 26 C 11.809123 10.034566 9.738494 3.740808 4.831560 27 C 13.044713 11.337147 10.974279 4.879436 3.508944 28 C 13.219841 11.685833 11.179304 5.072690 2.596043 29 C 12.190242 10.801957 10.192243 4.226141 3.509797 30 C 10.861607 9.427690 8.851501 2.840421 4.833352 31 C 14.582153 13.094844 12.552079 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574502 16.182804 33 H 2.152159 3.226364 2.129240 7.332004 14.510183 34 H 5.894989 4.214726 4.477259 4.116563 11.220673 35 H 7.441440 6.893994 6.567413 5.477762 10.938619 36 H 6.024826 4.877573 4.033138 2.565623 9.716592 37 H 10.052832 8.029275 8.069304 3.351046 7.730372 38 H 11.846880 9.943956 9.783207 4.094972 5.635285 39 H 13.955644 12.176035 11.877803 5.845015 3.487530 40 H 12.512561 11.281423 10.571939 4.860835 3.489038 41 H 10.084619 8.801803 8.125692 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.942002 12.125131 43 H 4.147167 2.791328 2.085828 5.110501 12.428400 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621129 1.516426 0.000000 15 C 4.647900 4.124062 2.680293 1.557452 0.000000 16 C 5.049910 5.058958 3.892551 2.586949 1.483311 17 C 5.760109 5.748448 4.984273 3.820741 2.455871 18 C 6.313653 5.870172 5.296404 4.363823 2.818294 19 C 5.746445 4.919455 4.477554 3.860360 2.418093 20 C 4.810172 3.856829 3.151131 2.664017 1.473462 21 C 5.480397 4.792416 2.596564 1.471149 1.575847 22 C 6.615743 6.176488 3.879457 2.616818 2.673010 23 C 8.507633 8.405156 6.081002 4.784747 4.870115 24 C 8.801960 8.378537 6.031591 4.829489 4.729140 25 C 10.202447 9.648820 7.308530 6.184286 5.972958 26 C 11.285509 10.869174 8.485124 7.328254 7.194282 27 C 12.578946 12.061834 9.689626 8.579908 8.373444 28 C 12.890043 12.166694 9.868021 8.845868 8.517294 29 C 11.963992 11.098967 8.885353 7.933999 7.524279 30 C 10.598080 9.794285 7.557696 6.563156 6.189213 31 C 14.290099 13.506028 11.229979 10.244084 9.880306 32 H 1.080290 3.136232 4.463326 4.878589 5.415048 33 H 3.151653 1.080343 2.873780 4.066945 4.436010 34 H 5.147538 5.493077 4.171406 2.767515 2.225507 35 H 7.380584 6.918973 6.322497 5.350969 3.796149 36 H 5.950125 4.885928 2.759041 2.183466 2.210291 37 H 9.279428 9.328199 7.024294 5.724352 5.842018 38 H 11.210371 10.981402 8.581513 7.379706 7.365453 39 H 13.431308 13.001479 10.604278 9.474270 9.314082 40 H 12.396154 11.381498 9.273444 8.418413 7.926500 41 H 9.922804 8.983629 6.847470 5.938797 5.480173 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898659 3.169929 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730664 4.053862 3.626879 2.650189 22 C 3.092058 4.135602 4.650910 4.581419 3.877632 23 C 4.717868 5.570401 6.309107 6.613148 6.136975 24 C 4.832070 5.572762 6.002626 6.183053 5.778268 25 C 6.092398 6.659670 6.901165 7.105718 6.848070 26 C 7.170055 7.726077 8.081647 8.394937 8.155426 27 C 8.378307 8.831518 9.054222 9.368239 9.219841 28 C 8.653492 9.007843 9.004655 9.229005 9.165611 29 C 7.795536 8.123097 7.972017 8.082797 8.033410 30 C 6.481366 6.907522 6.852131 6.937562 6.791320 31 C 10.020841 10.304001 10.217724 10.446410 10.450516 32 H 5.575783 6.209422 6.889930 6.476507 5.649834 33 H 5.543325 6.148783 6.025353 4.906033 3.891011 34 H 1.082944 2.109771 3.401563 3.835099 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331187 36 H 3.478503 4.385972 4.370375 3.695229 2.727874 37 H 5.536805 6.331516 7.160065 7.571312 7.140292 38 H 7.223314 7.854002 8.392991 8.769600 8.466627 39 H 9.243732 9.698597 9.993531 10.364989 10.216792 40 H 8.290488 8.529828 8.197536 8.226316 8.252806 41 H 5.926667 6.327072 6.120544 6.070866 5.926293 42 H 4.311577 5.250159 5.265749 4.247097 2.947455 43 H 4.673251 5.868689 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405820 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764627 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307775 7.332209 9.053346 9.469998 10.900767 33 H 5.003437 6.454747 8.788991 8.599179 9.773292 34 H 2.963986 3.065760 4.268607 4.684801 6.032741 35 H 4.862148 5.264409 6.676009 6.282042 6.995264 36 H 1.085500 2.131135 4.486129 3.910827 4.943584 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896753 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751552 4.143831 6.478746 6.199412 7.343652 43 H 3.082650 4.110012 6.087922 6.127021 7.400666 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438168 2.455942 3.723262 32 H 11.922089 13.243354 13.627504 12.754982 11.378649 33 H 11.051239 12.174186 12.159953 11.019244 9.770186 34 H 6.964176 8.243472 8.690956 7.976403 6.645840 35 H 8.124415 8.980849 8.850451 7.835984 6.842554 36 H 6.262171 7.326732 7.310506 6.225614 4.935248 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602030 9.716944 9.742178 8.658660 7.391399 43 H 8.490061 9.705142 9.958746 9.056293 7.743277 31 32 33 34 35 31 C 0.000000 32 H 15.041354 0.000000 33 H 13.450729 4.167568 0.000000 34 H 10.088203 5.542224 6.116191 0.000000 35 H 9.977794 7.926792 7.016516 4.185972 0.000000 36 H 8.629803 6.874839 4.862095 3.974841 5.106789 37 H 6.624620 9.746132 9.766715 4.959504 7.468609 38 H 4.587105 11.773277 11.261088 6.856888 8.499948 39 H 2.673357 14.056231 13.152387 9.028151 9.903471 40 H 2.673816 13.231924 11.204439 8.591779 7.995980 41 H 4.601125 10.751178 8.889208 6.242727 6.149328 42 H 11.050397 5.193886 2.567922 4.796741 6.233326 43 H 11.319885 4.805311 3.522063 4.759612 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611058 2.251674 0.000000 39 H 8.325673 4.699119 2.460952 0.000000 40 H 6.548771 6.332370 4.958548 4.300514 0.000000 41 H 4.133212 4.785246 4.295367 4.958039 2.483773 42 H 2.487944 7.486298 8.829358 10.683419 8.927342 43 H 3.234459 6.967945 8.516931 10.571837 9.498307 41 42 43 41 H 0.000000 42 H 6.577007 0.000000 43 H 7.120506 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267972 0.0637221 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5498499633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2543 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2315 1626. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000000235 -0.000000810 2 9 -0.000000238 0.000000657 0.000000406 3 9 -0.000000555 0.000001433 0.000000618 4 8 0.000000327 0.000000991 -0.000000879 5 1 0.000000051 0.000001331 -0.000000828 6 7 -0.000000394 0.000002877 -0.000000422 7 7 0.000000036 0.000001962 -0.000000827 8 7 -0.000000374 0.000001957 -0.000000445 9 7 0.000000155 -0.000000550 -0.000000138 10 7 0.000000495 -0.000003609 0.000000970 11 6 -0.000000358 0.000002534 -0.000000490 12 6 -0.000000455 0.000002173 -0.000000225 13 6 -0.000000146 0.000001363 -0.000000461 14 6 -0.000000188 0.000000476 -0.000000311 15 6 0.000000019 0.000001089 0.000000405 16 6 -0.000000262 0.000000789 0.000000060 17 6 -0.000000446 0.000000501 0.000000461 18 6 -0.000000502 0.000000929 0.000000990 19 6 -0.000000695 0.000000873 0.000000990 20 6 -0.000000606 0.000000956 0.000000649 21 6 -0.000000037 0.000000428 -0.000000430 22 6 0.000000112 -0.000000121 -0.000000124 23 6 0.000000541 -0.000000996 -0.000000811 24 6 0.000000324 -0.000001090 -0.000000192 25 6 0.000000328 -0.000001586 -0.000000009 26 6 0.000000545 -0.000002127 -0.000000216 27 6 0.000000582 -0.000002395 0.000000104 28 6 0.000000413 -0.000002636 0.000000526 29 6 0.000000126 -0.000002224 0.000000844 30 6 0.000000140 -0.000001622 0.000000519 31 6 0.000000392 -0.000003327 0.000000415 32 1 -0.000000220 0.000002745 -0.000000911 33 1 -0.000000574 0.000002334 0.000000187 34 1 -0.000000028 0.000000589 -0.000000298 35 1 -0.000000664 0.000000388 0.000001267 36 1 -0.000000114 0.000000265 0.000000241 37 1 0.000000675 -0.000001166 -0.000000887 38 1 0.000000743 -0.000002029 -0.000000624 39 1 0.000000785 -0.000002932 -0.000000249 40 1 0.000000052 -0.000002296 0.000001078 41 1 0.000000035 -0.000001318 0.000000635 42 1 -0.000000345 0.000001319 -0.000000043 43 1 0.000000064 0.000001305 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003609 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000062 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -3.64D-12 DEPred=-4.30D-12 R= 8.46D-01 Trust test= 8.46D-01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.17343076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52934 0.47066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 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-0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.181570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606868 5.318261 7.278286 2 9 0 -1.117589 7.949370 3.830056 3 9 0 3.886694 9.618559 3.858107 4 8 0 3.104103 5.630769 4.900757 5 1 0 3.259502 5.388347 3.966182 6 7 0 5.281226 7.428711 0.957476 7 7 0 4.376823 6.028880 2.470971 8 7 0 4.959883 7.077846 3.090258 9 7 0 2.045543 7.545520 8.477221 10 7 0 -0.362125 9.394139 15.463685 11 6 0 4.592442 6.286004 1.193321 12 6 0 5.490397 7.901366 2.173714 13 6 0 4.932942 7.176716 4.541264 14 6 0 3.528697 6.933771 5.059552 15 6 0 2.414509 8.012833 4.918594 16 6 0 1.056040 7.523327 4.579247 17 6 0 0.112346 8.380437 4.146447 18 6 0 0.347012 9.811568 4.260723 19 6 0 1.636151 10.187595 4.203234 20 6 0 2.660904 9.352324 4.356329 21 6 0 3.059364 7.586266 6.291728 22 6 0 2.276093 6.926752 7.357088 23 6 0 0.975957 5.536103 8.857426 24 6 0 1.308902 6.770019 9.345536 25 6 0 0.949591 7.317668 10.667246 26 6 0 0.334601 6.521075 11.642160 27 6 0 -0.006436 7.050546 12.876458 28 6 0 0.270943 8.394692 13.152890 29 6 0 0.890073 9.199495 12.190646 30 6 0 1.225464 8.659656 10.957979 31 6 0 -0.079733 8.948488 14.432993 32 1 0 4.240126 5.626640 0.413487 33 1 0 6.002610 8.815468 2.436766 34 1 0 0.824412 6.471840 4.695402 35 1 0 -0.477007 10.448592 4.576601 36 1 0 3.686068 8.378491 6.689135 37 1 0 0.399346 4.753517 9.328260 38 1 0 0.125877 5.475461 11.443454 39 1 0 -0.481522 6.430907 13.628511 40 1 0 1.103152 10.239266 12.412110 41 1 0 1.704740 9.273121 10.204445 42 1 0 5.314127 8.155702 4.821074 43 1 0 5.575884 6.399892 4.964183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122080 0.000000 3 F 5.948765 5.275398 0.000000 4 O 2.827016 4.934065 4.195479 0.000000 5 H 3.702182 5.073096 4.277821 0.977931 0.000000 6 N 7.609701 7.033323 3.892790 4.849941 4.159659 7 N 5.593560 5.976952 3.879455 2.771673 1.973410 8 N 5.646099 6.184053 2.862962 2.969151 2.552047 9 N 2.567209 5.636014 5.387351 4.192603 5.145539 10 N 9.353634 11.747315 12.360917 11.736828 12.702564 11 C 6.846677 6.505660 4.324938 4.048404 3.204884 12 C 6.914543 6.812581 2.890986 4.276304 3.808556 13 C 4.691259 6.140988 2.742979 2.421537 2.515827 14 C 3.350535 4.912339 2.963059 1.379605 1.912135 15 C 3.671669 3.696574 2.422874 2.479936 2.917024 16 C 3.528533 2.338260 3.594808 2.807082 3.128776 17 C 4.628060 1.341142 3.982686 4.132828 4.346228 18 C 5.557223 2.407968 3.567730 5.048789 5.304172 19 C 5.759099 3.568192 2.346883 4.837984 5.071908 20 C 5.091414 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861956 3.276767 2.400160 3.206098 22 C 1.743937 5.000278 4.699226 2.898057 3.851237 23 C 1.714405 5.956614 7.080397 4.493684 5.400062 24 C 2.543601 6.139971 6.698587 4.927138 5.886536 25 C 3.989322 7.170735 7.764344 6.382785 7.345898 26 C 4.702002 8.073281 9.099630 7.342295 8.292090 27 C 6.078083 9.158600 10.152921 8.677732 9.634432 28 C 6.764621 9.436185 10.048110 9.152255 10.117569 29 C 6.301511 8.688670 8.864906 8.413097 9.369143 30 C 4.985031 7.536690 7.642632 7.028043 7.982732 31 C 8.198353 10.700358 11.314139 10.583363 11.548992 32 H 7.358982 6.765584 5.284481 4.628840 3.693244 33 H 7.415749 7.306751 2.672502 4.961341 4.648539 34 H 2.935009 2.589071 4.469952 2.438557 2.763220 35 H 6.161326 2.685848 4.499675 6.011726 6.319826 36 H 3.746356 5.606568 3.097215 3.329708 4.066620 37 H 2.445288 6.537952 8.108810 5.261944 6.110268 38 H 4.423423 8.101251 9.425842 7.190329 8.107823 39 H 6.776777 9.935796 11.167060 9.469457 10.413587 40 H 7.129247 9.155707 9.016892 9.036729 9.975719 41 H 4.920661 7.095823 6.719841 6.584379 7.511637 42 H 5.275674 6.510888 2.259385 3.356463 3.551138 43 H 4.719967 6.963455 3.799551 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618920 6.142595 0.000000 10 N 15.688863 14.233524 13.667139 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192208 14.598073 13 C 3.609480 2.431648 1.454621 4.895390 12.339123 14 C 4.488135 2.870348 2.438682 3.775506 11.377077 15 C 4.924400 3.711819 3.270464 3.608095 10.991663 16 C 5.565822 4.207826 4.201849 4.021668 11.134726 17 C 6.147572 5.150030 5.129414 4.815594 11.372449 18 C 6.398118 5.809588 5.488332 5.079255 11.233141 19 C 5.606511 5.273228 4.685771 5.041342 11.463875 20 C 4.703039 4.188583 3.472965 4.541472 11.511464 21 C 5.780635 4.331204 3.757642 2.409539 9.954888 22 C 7.087864 5.393828 5.042955 1.300279 8.874971 23 C 9.193830 7.252277 7.176967 2.307883 7.766438 24 C 9.304449 7.564461 7.249339 1.377683 6.863679 25 C 10.632734 8.976960 8.576170 2.459519 5.388707 26 C 11.809123 10.034567 9.738494 3.740808 4.831560 27 C 13.044712 11.337148 10.974278 4.879436 3.508943 28 C 13.219841 11.685834 11.179303 5.072689 2.596043 29 C 12.190242 10.801958 10.192242 4.226140 3.509797 30 C 10.861607 9.427691 8.851500 2.840421 4.833351 31 C 14.582152 13.094845 12.552078 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574503 16.182806 33 H 2.152159 3.226364 2.129240 7.332002 14.510180 34 H 5.894988 4.214728 4.477259 4.116565 11.220678 35 H 7.441438 6.893997 6.567413 5.477767 10.938632 36 H 6.024826 4.877573 4.033138 2.565622 9.716590 37 H 10.052832 8.029277 8.069304 3.351046 7.730372 38 H 11.846879 9.943957 9.783207 4.094972 5.635285 39 H 13.955644 12.176035 11.877802 5.845015 3.487530 40 H 12.512560 11.281423 10.571938 4.860835 3.489038 41 H 10.084619 8.801804 8.125690 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.942001 12.125128 43 H 4.147167 2.791327 2.085828 5.110500 12.428395 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621128 1.516426 0.000000 15 C 4.647901 4.124061 2.680293 1.557452 0.000000 16 C 5.049912 5.058956 3.892551 2.586949 1.483311 17 C 5.760110 5.748445 4.984272 3.820741 2.455871 18 C 6.313654 5.870169 5.296404 4.363824 2.818295 19 C 5.746447 4.919453 4.477554 3.860360 2.418093 20 C 4.810175 3.856828 3.151131 2.664017 1.473462 21 C 5.480398 4.792416 2.596564 1.471149 1.575847 22 C 6.615743 6.176487 3.879457 2.616818 2.673010 23 C 8.507633 8.405156 6.081002 4.784747 4.870115 24 C 8.801961 8.378537 6.031591 4.829489 4.729140 25 C 10.202448 9.648819 7.308529 6.184286 5.972959 26 C 11.285509 10.869173 8.485124 7.328254 7.194283 27 C 12.578947 12.061833 9.689625 8.579908 8.373445 28 C 12.890044 12.166692 9.868019 8.845868 8.517296 29 C 11.963993 11.098966 8.885350 7.933999 7.524282 30 C 10.598081 9.794283 7.557694 6.563155 6.189215 31 C 14.290100 13.506026 11.229976 10.244083 9.880308 32 H 1.080290 3.136232 4.463326 4.878590 5.415051 33 H 3.151653 1.080343 2.873780 4.066944 4.436007 34 H 5.147539 5.493075 4.171405 2.767515 2.225507 35 H 7.380585 6.918970 6.322497 5.350969 3.796149 36 H 5.950126 4.885927 2.759040 2.183466 2.210291 37 H 9.279429 9.328198 7.024294 5.724352 5.842018 38 H 11.210371 10.981402 8.581513 7.379706 7.365453 39 H 13.431309 13.001478 10.604277 9.474269 9.314083 40 H 12.396155 11.381496 9.273441 8.418413 7.926503 41 H 9.922805 8.983627 6.847467 5.938796 5.480176 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898658 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730665 4.053862 3.626880 2.650189 22 C 3.092059 4.135603 4.650912 4.581420 3.877632 23 C 4.717869 5.570403 6.309108 6.613148 6.136975 24 C 4.832072 5.572766 6.002630 6.183056 5.778269 25 C 6.092401 6.659675 6.901171 7.105722 6.848072 26 C 7.170058 7.726082 8.081652 8.394940 8.155427 27 C 8.378311 8.831524 9.054228 9.368243 9.219842 28 C 8.653497 9.007851 9.004663 9.229011 9.165614 29 C 7.795542 8.123106 7.972027 8.082803 8.033413 30 C 6.481371 6.907530 6.852139 6.937567 6.791323 31 C 10.020847 10.304009 10.217734 10.446416 10.450518 32 H 5.575786 6.209425 6.889933 6.476510 5.649837 33 H 5.543321 6.148778 6.025348 4.906028 3.891007 34 H 1.082944 2.109771 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331187 36 H 3.478503 4.385973 4.370376 3.695230 2.727875 37 H 5.536805 6.331517 7.160066 7.571312 7.140292 38 H 7.223316 7.854005 8.392994 8.769602 8.466627 39 H 9.243736 9.698602 9.993537 10.364993 10.216794 40 H 8.290494 8.529838 8.197547 8.226323 8.252810 41 H 5.926673 6.327081 6.120554 6.070873 5.926296 42 H 4.311576 5.250158 5.265749 4.247096 2.947454 43 H 4.673251 5.868688 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307776 7.332210 9.053347 9.469999 10.900769 33 H 5.003435 6.454746 8.788990 8.599177 9.773290 34 H 2.963986 3.065761 4.268608 4.684804 6.032745 35 H 4.862149 5.264410 6.676011 6.282046 6.995271 36 H 1.085500 2.131135 4.486129 3.910826 4.943583 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896753 4.634855 3.406445 41 H 4.471000 3.733542 4.038674 2.675805 2.146679 42 H 2.751551 4.143831 6.478746 6.199411 7.343650 43 H 3.082649 4.110012 6.087922 6.127020 7.400663 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922091 13.243355 13.627506 12.754984 11.378651 33 H 11.051237 12.174184 12.159950 11.019241 9.770183 34 H 6.964179 8.243476 8.690961 7.976408 6.645845 35 H 8.124421 8.980857 8.850462 7.835996 6.842564 36 H 6.262171 7.326731 7.310504 6.225612 4.935246 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602029 9.716943 9.742176 8.658657 7.391396 43 H 8.490059 9.705140 9.958742 9.056288 7.743273 31 32 33 34 35 31 C 0.000000 32 H 15.041356 0.000000 33 H 13.450726 4.167569 0.000000 34 H 10.088208 5.542225 6.116188 0.000000 35 H 9.977805 7.926795 7.016511 4.185972 0.000000 36 H 8.629802 6.874840 4.862094 3.974841 5.106791 37 H 6.624620 9.746133 9.766714 4.959505 7.468610 38 H 4.587105 11.773278 11.261087 6.856890 8.499952 39 H 2.673357 14.056232 13.152385 9.028154 9.903478 40 H 2.673816 13.231926 11.204435 8.591785 7.995994 41 H 4.601125 10.751180 8.889205 6.242732 6.149340 42 H 11.050394 5.193886 2.567922 4.796741 6.233325 43 H 11.319880 4.805310 3.522065 4.759612 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611058 2.251674 0.000000 39 H 8.325672 4.699120 2.460952 0.000000 40 H 6.548769 6.332371 4.958548 4.300514 0.000000 41 H 4.133210 4.785246 4.295367 4.958039 2.483773 42 H 2.487943 7.486298 8.829357 10.683417 8.927338 43 H 3.234458 6.967945 8.516930 10.571835 9.498301 41 42 43 41 H 0.000000 42 H 6.577004 0.000000 43 H 7.120501 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267970 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5496895837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2343 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3334 326. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000248 -0.000000834 2 9 -0.000000323 0.000000647 0.000000416 3 9 -0.000000586 0.000001422 0.000000596 4 8 0.000000308 0.000000964 -0.000000878 5 1 0.000000041 0.000001341 -0.000000827 6 7 -0.000000401 0.000002840 -0.000000377 7 7 -0.000000096 0.000001954 -0.000000822 8 7 -0.000000332 0.000001950 -0.000000438 9 7 0.000000123 -0.000000554 -0.000000108 10 7 0.000000447 -0.000003591 0.000000966 11 6 -0.000000361 0.000002613 -0.000000540 12 6 -0.000000374 0.000002166 -0.000000268 13 6 -0.000000130 0.000001364 -0.000000407 14 6 -0.000000196 0.000000522 -0.000000324 15 6 -0.000000063 0.000001044 0.000000334 16 6 -0.000000200 0.000000746 0.000000074 17 6 -0.000000377 0.000000476 0.000000492 18 6 -0.000000523 0.000000944 0.000000983 19 6 -0.000000638 0.000000905 0.000000999 20 6 -0.000000574 0.000000950 0.000000632 21 6 -0.000000044 0.000000430 -0.000000381 22 6 0.000000133 -0.000000141 -0.000000131 23 6 0.000000558 -0.000000985 -0.000000774 24 6 0.000000327 -0.000001052 -0.000000203 25 6 0.000000349 -0.000001593 -0.000000013 26 6 0.000000564 -0.000002133 -0.000000217 27 6 0.000000593 -0.000002376 0.000000101 28 6 0.000000385 -0.000002606 0.000000562 29 6 0.000000094 -0.000002242 0.000000852 30 6 0.000000152 -0.000001620 0.000000517 31 6 0.000000442 -0.000003356 0.000000366 32 1 -0.000000236 0.000002768 -0.000000893 33 1 -0.000000559 0.000002302 0.000000181 34 1 -0.000000022 0.000000627 -0.000000301 35 1 -0.000000678 0.000000408 0.000001291 36 1 -0.000000123 0.000000275 0.000000229 37 1 0.000000671 -0.000001178 -0.000000890 38 1 0.000000749 -0.000002036 -0.000000624 39 1 0.000000783 -0.000002944 -0.000000251 40 1 0.000000040 -0.000002289 0.000001062 41 1 0.000000026 -0.000001321 0.000000640 42 1 -0.000000328 0.000001312 -0.000000049 43 1 0.000000068 0.000001293 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003591 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000046 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.05D-11 DEPred=-3.18D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 9.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.43821226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95212 0.04788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 -0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 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0.00000 0.00000 0.00725 D92 -3.12512 0.00000 -0.00000 0.00000 0.00000 -3.12512 D93 3.13501 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D99 3.12876 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.391138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606869 5.318259 7.278287 2 9 0 -1.117588 7.949376 3.830061 3 9 0 3.886698 9.618555 3.858105 4 8 0 3.104101 5.630767 4.900756 5 1 0 3.259493 5.388348 3.966179 6 7 0 5.281233 7.428711 0.957476 7 7 0 4.376809 6.028889 2.470966 8 7 0 4.959881 7.077845 3.090256 9 7 0 2.045544 7.545519 8.477222 10 7 0 -0.362130 9.394140 15.463682 11 6 0 4.592433 6.286013 1.193317 12 6 0 5.490409 7.901360 2.173716 13 6 0 4.932941 7.176712 4.541264 14 6 0 3.528697 6.933768 5.059552 15 6 0 2.414511 8.012832 4.918596 16 6 0 1.056040 7.523329 4.579251 17 6 0 0.112347 8.380441 4.146450 18 6 0 0.347017 9.811571 4.260725 19 6 0 1.636156 10.187595 4.203235 20 6 0 2.660908 9.352322 4.356329 21 6 0 3.059367 7.586263 6.291728 22 6 0 2.276094 6.926751 7.357088 23 6 0 0.975959 5.536102 8.857427 24 6 0 1.308903 6.770018 9.345536 25 6 0 0.949591 7.317668 10.667245 26 6 0 0.334615 6.521071 11.642166 27 6 0 -0.006424 7.050542 12.876463 28 6 0 0.270939 8.394693 13.152888 29 6 0 0.890055 9.199500 12.190638 30 6 0 1.225448 8.659661 10.957973 31 6 0 -0.079738 8.948489 14.432990 32 1 0 4.240109 5.626656 0.413481 33 1 0 6.002633 8.815454 2.436771 34 1 0 0.824410 6.471843 4.695407 35 1 0 -0.477001 10.448597 4.576602 36 1 0 3.686073 8.378486 6.689136 37 1 0 0.399346 4.753517 9.328261 38 1 0 0.125905 5.475453 11.443465 39 1 0 -0.481498 6.430900 13.628520 40 1 0 1.103122 10.239275 12.412097 41 1 0 1.704714 9.273129 10.204434 42 1 0 5.314128 8.155697 4.821075 43 1 0 5.575883 6.399886 4.964180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122080 0.000000 3 F 5.948766 5.275398 0.000000 4 O 2.827016 4.934065 4.195478 0.000000 5 H 3.702180 5.073089 4.277817 0.977930 0.000000 6 N 7.609705 7.033331 3.892787 4.849945 4.159665 7 N 5.593559 5.976940 3.879442 2.771672 1.973410 8 N 5.646099 6.184053 2.862956 2.969152 2.552050 9 N 2.567210 5.636010 5.387352 4.192603 5.145538 10 N 9.353633 11.747306 12.360919 11.736828 12.702563 11 C 6.846679 6.505655 4.324927 4.048406 3.204886 12 C 6.914546 6.812593 2.890989 4.276308 3.808562 13 C 4.691258 6.140988 2.742978 2.421537 2.515829 14 C 3.350534 4.912339 2.963059 1.379605 1.912134 15 C 3.671669 3.696574 2.422874 2.479937 2.917021 16 C 3.528533 2.338260 3.594808 2.807082 3.128771 17 C 4.628061 1.341142 3.982686 4.132829 4.346222 18 C 5.557226 2.407968 3.567730 5.048789 5.304166 19 C 5.759101 3.568192 2.346883 4.837984 5.071902 20 C 5.091415 4.064757 1.349692 3.787189 4.027855 21 C 2.868256 4.861955 3.276768 2.400160 3.206097 22 C 1.743937 5.000276 4.699227 2.898057 3.851236 23 C 1.714405 5.956613 7.080398 4.493684 5.400061 24 C 2.543601 6.139968 6.698588 4.927139 5.886535 25 C 3.989322 7.170730 7.764346 6.382785 7.345898 26 C 4.702002 8.073285 9.099632 7.342295 8.292089 27 C 6.078083 9.158601 10.152924 8.677732 9.634431 28 C 6.764621 9.436176 10.048112 9.152255 10.117569 29 C 6.301511 8.688653 8.864907 8.413099 9.369143 30 C 4.985031 7.536673 7.642633 7.028044 7.982732 31 C 8.198352 10.700348 11.314141 10.583364 11.548991 32 H 7.358983 6.765573 5.284467 4.628841 3.693246 33 H 7.415753 7.306771 2.672516 4.961345 4.648544 34 H 2.935007 2.589071 4.469952 2.438558 2.763216 35 H 6.161330 2.685848 4.499675 6.011727 6.319820 36 H 3.746355 5.606568 3.097218 3.329708 4.066619 37 H 2.445288 6.537951 8.108811 5.261945 6.110267 38 H 4.423423 8.101265 9.425844 7.190328 8.107821 39 H 6.776777 9.935802 11.167062 9.469456 10.413585 40 H 7.129247 9.155683 9.016894 9.036731 9.975719 41 H 4.920661 7.095797 6.719841 6.584382 7.511637 42 H 5.275672 6.510887 2.259385 3.356463 3.551140 43 H 4.719966 6.963455 3.799550 2.589455 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618917 6.142595 0.000000 10 N 15.688865 14.233521 13.667139 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422434 12 C 1.321511 2.198775 1.341523 7.192211 14.598076 13 C 3.609480 2.431648 1.454621 4.895390 12.339125 14 C 4.488137 2.870344 2.438682 3.775506 11.377078 15 C 4.924405 3.711810 3.270464 3.608093 10.991660 16 C 5.565830 4.207817 4.201849 4.021665 11.134720 17 C 6.147579 5.150017 5.129413 4.815592 11.372442 18 C 6.398122 5.809573 5.488330 5.079255 11.233138 19 C 5.606512 5.273213 4.685767 5.041342 11.463873 20 C 4.703040 4.188570 3.472962 4.541472 11.511464 21 C 5.780637 4.331200 3.757641 2.409539 9.954888 22 C 7.087867 5.393825 5.042955 1.300279 8.874971 23 C 9.193834 7.252275 7.176968 2.307883 7.766438 24 C 9.304452 7.564458 7.249339 1.377683 6.863678 25 C 10.632736 8.976958 8.576171 2.459519 5.388706 26 C 11.809125 10.034564 9.738492 3.740808 4.831559 27 C 13.044714 11.337145 10.974277 4.879436 3.508943 28 C 13.219843 11.685832 11.179304 5.072690 2.596043 29 C 12.190245 10.801956 10.192245 4.226141 3.509796 30 C 10.861610 9.427689 8.851502 2.840422 4.833351 31 C 14.582154 13.094842 12.552078 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574501 16.182802 33 H 2.152160 3.226364 2.129239 7.332007 14.510186 34 H 5.894997 4.214722 4.477261 4.116560 11.220670 35 H 7.441441 6.893983 6.567410 5.477767 10.938628 36 H 6.024827 4.877569 4.033136 2.565622 9.716592 37 H 10.052836 8.029276 8.069305 3.351046 7.730371 38 H 11.846881 9.943954 9.783204 4.094971 5.635285 39 H 13.955646 12.176032 11.877800 5.845014 3.487529 40 H 12.512563 11.281421 10.571941 4.860836 3.489038 41 H 10.084622 8.801802 8.125694 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.942000 12.125128 43 H 4.147166 2.791332 2.085828 5.110502 12.428399 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621132 1.516426 0.000000 15 C 4.647897 4.124068 2.680292 1.557452 0.000000 16 C 5.049908 5.058966 3.892551 2.586949 1.483311 17 C 5.760103 5.748456 4.984272 3.820741 2.455871 18 C 6.313645 5.870178 5.296403 4.363824 2.818295 19 C 5.746436 4.919460 4.477552 3.860360 2.418093 20 C 4.810165 3.856834 3.151130 2.664017 1.473462 21 C 5.480396 4.792419 2.596563 1.471149 1.575847 22 C 6.615742 6.176491 3.879457 2.616818 2.673009 23 C 8.507634 8.405159 6.081001 4.784746 4.870115 24 C 8.801960 8.378540 6.031591 4.829488 4.729139 25 C 10.202447 9.648822 7.308529 6.184286 5.972957 26 C 11.285509 10.869175 8.485121 7.328252 7.194283 27 C 12.578946 12.061835 9.689623 8.579908 8.373445 28 C 12.890042 12.166696 9.868020 8.845868 8.517294 29 C 11.963991 11.098971 8.885355 7.934001 7.524277 30 C 10.598080 9.794288 7.557698 6.563157 6.189211 31 C 14.290098 13.506029 11.229978 10.244084 9.880305 32 H 1.080290 3.136232 4.463326 4.878588 5.415044 33 H 3.151653 1.080343 2.873779 4.066950 4.436020 34 H 5.147540 5.493086 4.171406 2.767515 2.225507 35 H 7.380575 6.918979 6.322496 5.350970 3.796150 36 H 5.950123 4.885929 2.759040 2.183466 2.210291 37 H 9.279431 9.328202 7.024294 5.724352 5.842018 38 H 11.210371 10.981402 8.581507 7.379704 7.365456 39 H 13.431308 13.001479 10.604274 9.474268 9.314084 40 H 12.396153 11.381502 9.273448 8.418415 7.926497 41 H 9.922803 8.983634 6.847475 5.938799 5.480168 42 H 4.144537 2.665384 1.087203 2.176637 2.904771 43 H 3.898661 3.169925 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636258 3.730664 4.053863 3.626881 2.650190 22 C 3.092057 4.135602 4.650913 4.581421 3.877633 23 C 4.717868 5.570403 6.309110 6.613150 6.136976 24 C 4.832069 5.572764 6.002630 6.183057 5.778269 25 C 6.092397 6.659672 6.901170 7.105722 6.848072 26 C 7.170059 7.726086 8.081659 8.394945 8.155430 27 C 8.378310 8.831526 9.054233 9.368247 9.219844 28 C 8.653492 9.007845 9.004660 9.229010 9.165613 29 C 7.795532 8.123093 7.972016 8.082797 8.033410 30 C 6.481361 6.907517 6.852128 6.937561 6.791320 31 C 10.020841 10.304003 10.217730 10.446414 10.450518 32 H 5.575778 6.209413 6.889918 6.476494 5.649824 33 H 5.543338 6.148797 6.025367 4.906046 3.891023 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478503 4.385974 4.370378 3.695232 2.727877 37 H 5.536804 6.331517 7.160068 7.571314 7.140293 38 H 7.223322 7.854016 8.393007 8.769611 8.466632 39 H 9.243738 9.698608 9.993545 10.365000 10.216797 40 H 8.290480 8.529819 8.197530 8.226313 8.252805 41 H 5.926657 6.327060 6.120534 6.070860 5.926290 42 H 4.311575 5.250157 5.265748 4.247095 2.947453 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307773 7.332208 9.053347 9.469998 10.900767 33 H 5.003441 6.454751 8.788995 8.599182 9.773295 34 H 2.963984 3.065758 4.268605 4.684799 6.032739 35 H 4.862151 5.264412 6.676014 6.282048 6.995271 36 H 1.085500 2.131135 4.486129 3.910826 4.943584 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868845 5.068350 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038674 2.675805 2.146679 42 H 2.751550 4.143830 6.478744 6.199410 7.343649 43 H 3.082650 4.110012 6.087922 6.127022 7.400666 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922090 13.243354 13.627503 12.754980 11.378647 33 H 11.051240 12.174187 12.159956 11.019250 9.770192 34 H 6.964178 8.243473 8.690953 7.976397 6.645833 35 H 8.124430 8.980863 8.850459 7.835983 6.842551 36 H 6.262169 7.326730 7.310506 6.225616 4.935251 37 H 2.912490 4.246259 5.282275 5.310440 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602025 9.716939 9.742176 8.658661 7.391400 43 H 8.490057 9.705139 9.958746 9.056297 7.743282 31 32 33 34 35 31 C 0.000000 32 H 15.041352 0.000000 33 H 13.450732 4.167568 0.000000 34 H 10.088200 5.542223 6.116203 0.000000 35 H 9.977801 7.926779 7.016530 4.185971 0.000000 36 H 8.629803 6.874836 4.862098 3.974840 5.106794 37 H 6.624619 9.746134 9.766718 4.959502 7.468613 38 H 4.587105 11.773279 11.261087 6.856894 8.499969 39 H 2.673357 14.056231 13.152387 9.028154 9.903490 40 H 2.673816 13.231921 11.204446 8.591771 7.995973 41 H 4.601124 10.751174 8.889216 6.242716 6.149317 42 H 11.050395 5.193885 2.567922 4.796740 6.233324 43 H 11.319884 4.805314 3.522057 4.759612 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611054 2.251678 0.000000 39 H 8.325670 4.699120 2.460952 0.000000 40 H 6.548775 6.332369 4.958548 4.300514 0.000000 41 H 4.133218 4.785244 4.295367 4.958039 2.483773 42 H 2.487941 7.486296 8.829350 10.683412 8.927345 43 H 3.234457 6.967945 8.516922 10.571831 9.498314 41 42 43 41 H 0.000000 42 H 6.577011 0.000000 43 H 7.120515 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267972 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5498670639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000004 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3267. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2696 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2696 2496. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 -0.000000217 -0.000000757 2 9 -0.000000135 0.000000668 0.000000444 3 9 -0.000000518 0.000001453 0.000000606 4 8 0.000000165 0.000001002 -0.000000791 5 1 0.000000107 0.000001250 -0.000000975 6 7 -0.000000451 0.000002756 -0.000000409 7 7 -0.000000009 0.000002163 -0.000000799 8 7 -0.000000245 0.000001839 -0.000000373 9 7 0.000000171 -0.000000587 -0.000000130 10 7 0.000000451 -0.000003636 0.000000864 11 6 -0.000000335 0.000002410 -0.000000646 12 6 -0.000000540 0.000002290 -0.000000068 13 6 -0.000000154 0.000001332 -0.000000494 14 6 -0.000000047 0.000000841 -0.000000332 15 6 -0.000000007 0.000000830 0.000000261 16 6 -0.000000314 0.000000777 0.000000025 17 6 -0.000000537 0.000000790 0.000000412 18 6 -0.000000530 0.000000659 0.000001013 19 6 -0.000000792 0.000000911 0.000001014 20 6 -0.000000565 0.000001032 0.000000657 21 6 -0.000000034 0.000000351 -0.000000189 22 6 0.000000083 -0.000000095 -0.000000185 23 6 0.000000476 -0.000000937 -0.000000754 24 6 0.000000322 -0.000001132 -0.000000194 25 6 0.000000343 -0.000001602 0.000000003 26 6 0.000000542 -0.000002095 -0.000000218 27 6 0.000000576 -0.000002582 -0.000000030 28 6 0.000000403 -0.000002688 0.000000443 29 6 0.000000216 -0.000002186 0.000000702 30 6 0.000000172 -0.000001642 0.000000475 31 6 0.000000389 -0.000003153 0.000000806 32 1 -0.000000229 0.000002747 -0.000000951 33 1 -0.000000560 0.000002354 0.000000157 34 1 -0.000000021 0.000000522 -0.000000287 35 1 -0.000000608 0.000000400 0.000001261 36 1 -0.000000115 0.000000308 0.000000206 37 1 0.000000662 -0.000001179 -0.000000894 38 1 0.000000724 -0.000002031 -0.000000635 39 1 0.000000753 -0.000002943 -0.000000219 40 1 0.000000058 -0.000002241 0.000001096 41 1 0.000000032 -0.000001320 0.000000653 42 1 -0.000000296 0.000001290 -0.000000041 43 1 0.000000031 0.000001291 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000045 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.64D-11 DEPred=-6.39D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.91029969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87049 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 -0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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D59 -0.19978 -0.00000 0.00000 -0.00000 -0.00000 -0.19979 D60 -2.55438 -0.00000 0.00000 -0.00001 -0.00001 -2.55438 D61 2.32393 -0.00000 0.00000 0.00000 0.00000 2.32393 D62 -0.03066 -0.00000 0.00000 -0.00000 -0.00000 -0.03066 D63 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D64 -0.20761 -0.00000 0.00000 -0.00000 -0.00000 -0.20761 D65 -0.02066 -0.00000 0.00000 0.00000 0.00000 -0.02066 D66 2.91919 0.00000 0.00000 0.00000 0.00000 2.91919 D67 -2.82813 0.00000 0.00000 0.00000 0.00000 -2.82813 D68 0.52134 -0.00000 0.00000 -0.00000 -0.00000 0.52134 D69 0.51100 0.00000 0.00000 -0.00000 -0.00000 0.51100 D70 -2.42272 -0.00000 0.00000 -0.00000 -0.00000 -2.42272 D71 -0.27566 -0.00000 0.00000 0.00000 0.00000 -0.27566 D72 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 D73 2.73402 -0.00000 0.00000 0.00000 0.00000 2.73402 D74 -0.25440 -0.00000 0.00000 0.00000 0.00000 -0.25440 D75 -0.12949 -0.00000 0.00000 -0.00004 -0.00004 -0.12953 D76 2.99917 -0.00000 0.00000 -0.00004 -0.00004 2.99913 D77 1.18854 -0.00000 0.00000 -0.00003 -0.00003 1.18851 D78 -1.96598 -0.00000 0.00000 -0.00003 -0.00003 -1.96602 D79 -2.74430 -0.00000 0.00000 -0.00003 -0.00003 -2.74433 D80 0.38436 -0.00000 0.00000 -0.00003 -0.00003 0.38433 D81 0.01034 0.00000 0.00000 0.00000 0.00000 0.01035 D82 -3.13917 0.00000 0.00000 0.00001 0.00001 -3.13917 D83 -3.12632 -0.00000 0.00000 0.00000 0.00000 -3.12632 D84 0.00735 0.00000 0.00000 0.00001 0.00001 0.00735 D85 -3.01466 -0.00000 0.00000 0.00003 0.00003 -3.01462 D86 0.12779 -0.00000 0.00000 0.00003 0.00003 0.12782 D87 0.13519 -0.00000 0.00000 0.00003 0.00003 0.13522 D88 -3.00555 -0.00000 0.00000 0.00003 0.00003 -3.00552 D89 -3.13349 -0.00000 0.00000 -0.00000 -0.00000 -3.13349 D90 0.01733 -0.00000 0.00000 0.00000 0.00000 0.01733 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12511 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.088774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606788 5.318294 7.278261 2 9 0 -1.117586 7.949367 3.829970 3 9 0 3.886693 9.618563 3.858109 4 8 0 3.104084 5.630777 4.900760 5 1 0 3.259503 5.388348 3.966190 6 7 0 5.281272 7.428692 0.957504 7 7 0 4.376859 6.028864 2.470996 8 7 0 4.959894 7.077843 3.090283 9 7 0 2.045515 7.545531 8.477219 10 7 0 -0.362021 9.394095 15.463742 11 6 0 4.592498 6.285979 1.193347 12 6 0 5.490416 7.901360 2.173741 13 6 0 4.932928 7.176724 4.541289 14 6 0 3.528676 6.933779 5.059555 15 6 0 2.414490 8.012843 4.918579 16 6 0 1.056027 7.523334 4.579211 17 6 0 0.112341 8.380438 4.146382 18 6 0 0.347004 9.811570 4.260649 19 6 0 1.636143 10.187598 4.203184 20 6 0 2.660893 9.352330 4.356308 21 6 0 3.059327 7.586280 6.291721 22 6 0 2.276046 6.926771 7.357077 23 6 0 0.975891 5.536131 8.857407 24 6 0 1.308866 6.770034 9.345530 25 6 0 0.949580 7.317672 10.667251 26 6 0 0.334633 6.521064 11.642180 27 6 0 -0.006377 7.050523 12.876491 28 6 0 0.270986 8.394672 13.152920 29 6 0 0.890074 9.199491 12.190661 30 6 0 1.225437 8.659664 10.957982 31 6 0 -0.079657 8.948455 14.433037 32 1 0 4.240204 5.626604 0.413513 33 1 0 6.002613 8.815471 2.436795 34 1 0 0.824397 6.471848 4.695370 35 1 0 -0.477024 10.448597 4.576501 36 1 0 3.686028 8.378504 6.689135 37 1 0 0.399264 4.753553 9.328235 38 1 0 0.125928 5.475445 11.443478 39 1 0 -0.481428 6.430872 13.628555 40 1 0 1.103142 10.239265 12.412124 41 1 0 1.704682 9.273140 10.204437 42 1 0 5.314106 8.155713 4.821098 43 1 0 5.575866 6.399904 4.964223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122057 0.000000 3 F 5.948758 5.275398 0.000000 4 O 2.827022 4.934060 4.195478 0.000000 5 H 3.702187 5.073094 4.277823 0.977930 0.000000 6 N 7.609704 7.033317 3.892800 4.849940 4.159658 7 N 5.593568 5.976961 3.879470 2.771675 1.973412 8 N 5.646105 6.184049 2.862966 2.969151 2.552046 9 N 2.567210 5.636064 5.387354 4.192601 5.145540 10 N 9.353633 11.747458 12.360933 11.736824 12.702564 11 C 6.846682 6.505667 4.324955 4.048404 3.204884 12 C 6.914545 6.812569 2.890987 4.276302 3.808554 13 C 4.691268 6.140983 2.742977 2.421537 2.515826 14 C 3.350538 4.912337 2.963058 1.379604 1.912135 15 C 3.671659 3.696575 2.422874 2.479938 2.917030 16 C 3.528514 2.338260 3.594809 2.807081 3.128780 17 C 4.628041 1.341141 3.982686 4.132826 4.346228 18 C 5.557209 2.407968 3.567729 5.048789 5.304173 19 C 5.759088 3.568192 2.346882 4.837984 5.071910 20 C 5.091404 4.064756 1.349692 3.787189 4.027863 21 C 2.868256 4.861960 3.276763 2.400160 3.206099 22 C 1.743937 5.000292 4.699224 2.898058 3.851240 23 C 1.714405 5.956633 7.080395 4.493686 5.400066 24 C 2.543601 6.140024 6.698589 4.927138 5.886538 25 C 3.989322 7.170817 7.764351 6.382783 7.345900 26 C 4.702002 8.073390 9.099637 7.342290 8.292088 27 C 6.078083 9.158725 10.152932 8.677726 9.634430 28 C 6.764621 9.436304 10.048122 9.152252 10.117570 29 C 6.301511 8.688766 8.864918 8.413098 9.369147 30 C 4.985030 7.536766 7.642642 7.028044 7.982737 31 C 8.198353 10.700491 11.314154 10.583360 11.548993 32 H 7.358988 6.765599 5.284501 4.628841 3.693245 33 H 7.415748 7.306730 2.672490 4.961337 4.648535 34 H 2.934987 2.589069 4.469953 2.438556 2.763225 35 H 6.161314 2.685848 4.499675 6.011727 6.319828 36 H 3.746358 5.606576 3.097212 3.329707 4.066619 37 H 2.445289 6.537964 8.108808 5.261949 6.110274 38 H 4.423423 8.101365 9.425848 7.190320 8.107817 39 H 6.776777 9.935934 11.167071 9.469448 10.413583 40 H 7.129247 9.155798 9.016906 9.036731 9.975724 41 H 4.920660 7.095872 6.719849 6.584384 7.511644 42 H 5.275681 6.510881 2.259377 3.356462 3.551137 43 H 4.719983 6.963453 3.799547 2.589458 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618924 6.142590 0.000000 10 N 15.688866 14.233524 13.667124 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422445 12 C 1.321511 2.198775 1.341523 7.192203 14.598061 13 C 3.609480 2.431647 1.454621 4.895378 12.339093 14 C 4.488135 2.870353 2.438683 3.775504 11.377072 15 C 4.924407 3.711836 3.270470 3.608108 10.991694 16 C 5.565826 4.207843 4.201851 4.021697 11.134793 17 C 6.147570 5.150042 5.129413 4.815639 11.372561 18 C 6.398115 5.809600 5.488331 5.079305 11.233267 19 C 5.606511 5.273241 4.685771 5.041378 11.463964 20 C 4.703045 4.188599 3.472969 4.541489 11.511509 21 C 5.780636 4.331210 3.757642 2.409538 9.954887 22 C 7.087866 5.393834 5.042955 1.300279 8.874970 23 C 9.193833 7.252283 7.176968 2.307883 7.766438 24 C 9.304452 7.564465 7.249335 1.377683 6.863678 25 C 10.632736 8.976963 8.576164 2.459519 5.388706 26 C 11.809121 10.034564 9.738480 3.740806 4.831560 27 C 13.044711 11.337146 10.974263 4.879435 3.508943 28 C 13.219844 11.685836 11.179292 5.072689 2.596043 29 C 12.190249 10.801965 10.192238 4.226143 3.509796 30 C 10.861614 9.427699 8.851498 2.840424 4.833351 31 C 14.582155 13.094846 12.552065 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574514 16.182826 33 H 2.152160 3.226364 2.129239 7.331991 14.510159 34 H 5.894992 4.214743 4.477261 4.116589 11.220737 35 H 7.441434 6.894009 6.567412 5.477828 10.938794 36 H 6.024827 4.877577 4.033136 2.565614 9.716576 37 H 10.052836 8.029284 8.069307 3.351046 7.730371 38 H 11.846873 9.943949 9.783188 4.094968 5.635285 39 H 13.955640 12.176030 11.877783 5.845012 3.487529 40 H 12.512570 11.281433 10.571936 4.860838 3.489038 41 H 10.084629 8.801816 8.125695 2.466593 5.652095 42 H 3.931539 3.305283 2.069538 4.941986 12.125093 43 H 4.147167 2.791321 2.085827 5.110477 12.428338 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061887 3.621127 1.516426 0.000000 15 C 4.647917 4.124061 2.680293 1.557454 0.000000 16 C 5.049926 5.058952 3.892550 2.586948 1.483312 17 C 5.760120 5.748436 4.984269 3.820740 2.455872 18 C 6.313664 5.870160 5.296402 4.363825 2.818296 19 C 5.746459 4.919446 4.477553 3.860362 2.418094 20 C 4.810190 3.856826 3.151130 2.664018 1.473462 21 C 5.480403 4.792414 2.596562 1.471149 1.575846 22 C 6.615749 6.176485 3.879454 2.616818 2.673012 23 C 8.507639 8.405155 6.081000 4.784747 4.870116 24 C 8.801967 8.378533 6.031580 4.829487 4.729151 25 C 10.202455 9.648813 7.308512 6.184283 5.972977 26 C 11.285513 10.869161 8.485097 7.328246 7.194305 27 C 12.578952 12.061820 9.689595 8.579901 8.373471 28 C 12.890052 12.166683 9.867994 8.845864 8.517322 29 C 11.964005 11.098963 8.885334 7.933999 7.524304 30 C 10.598093 9.794282 7.557682 6.563157 6.189234 31 C 14.290109 13.506016 11.229948 10.244079 9.880337 32 H 1.080290 3.136232 4.463325 4.878595 5.415070 33 H 3.151653 1.080343 2.873779 4.066939 4.435999 34 H 5.147552 5.493073 4.171405 2.767514 2.225507 35 H 7.380594 6.918960 6.322498 5.350973 3.796152 36 H 5.950129 4.885925 2.759036 2.183465 2.210291 37 H 9.279436 9.328199 7.024295 5.724354 5.842018 38 H 11.210370 10.981385 8.581481 7.379695 7.365474 39 H 13.431311 13.001462 10.604243 9.474260 9.314111 40 H 12.396170 11.381496 9.273428 8.418415 7.926525 41 H 9.922819 8.983631 6.847465 5.938802 5.480189 42 H 4.144538 2.665385 1.087203 2.176636 2.904769 43 H 3.898654 3.169931 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730669 4.053871 3.626886 2.650190 22 C 3.092066 4.135617 4.650929 4.581431 3.877636 23 C 4.717876 5.570418 6.309125 6.613159 6.136978 24 C 4.832099 5.572809 6.002677 6.183088 5.778284 25 C 6.092442 6.659742 6.901245 7.105773 6.848097 26 C 7.170111 7.726168 8.081745 8.395003 8.155458 27 C 8.378371 8.831622 9.054335 9.368317 9.219878 28 C 8.653554 9.007946 9.004769 9.229086 9.165651 29 C 7.795589 8.123185 7.972117 8.082869 8.033446 30 C 6.481409 6.907593 6.852212 6.937619 6.791349 31 C 10.020910 10.304114 10.217851 10.446499 10.450560 32 H 5.575806 6.209442 6.889950 6.476528 5.649857 33 H 5.543310 6.148760 6.025328 4.906009 3.890994 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478506 4.385982 4.370390 3.695241 2.727878 37 H 5.536808 6.331526 7.160077 7.571319 7.140292 38 H 7.223371 7.854093 8.393086 8.769663 8.466656 39 H 9.243801 9.698710 9.993652 10.365072 10.216832 40 H 8.290538 8.529912 8.197634 8.226388 8.252843 41 H 5.926697 6.327123 6.120606 6.070912 5.926316 42 H 4.311571 5.250152 5.265745 4.247092 2.947449 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405823 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953601 3.764628 2.421892 30 C 5.127309 4.131974 3.772420 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307784 7.332219 9.053356 9.470010 10.900783 33 H 5.003428 6.454739 8.788985 8.599167 9.773277 34 H 2.963985 3.065766 4.268614 4.684827 6.032781 35 H 4.862162 5.264433 6.676034 6.282106 6.995364 36 H 1.085500 2.131133 4.486127 3.910820 4.943574 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840251 2.722845 2.734354 2.162112 39 H 8.228064 6.868844 5.068353 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038671 2.675805 2.146679 42 H 2.751548 4.143826 6.478743 6.199398 7.343630 43 H 3.082647 4.110007 6.087919 6.127001 7.400632 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922102 13.243369 13.627523 12.755003 11.378669 33 H 11.051218 12.174163 12.159932 11.019230 9.770174 34 H 6.964227 8.243530 8.691011 7.976449 6.645877 35 H 8.124539 8.980993 8.850598 7.836112 6.842657 36 H 6.262156 7.326716 7.310493 6.225606 4.935242 37 H 2.912493 4.246262 5.282275 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408040 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601999 9.716910 9.742147 8.658637 7.391382 43 H 8.490013 9.705088 9.958695 9.056254 7.743248 31 32 33 34 35 31 C 0.000000 32 H 15.041375 0.000000 33 H 13.450707 4.167569 0.000000 34 H 10.088263 5.542245 6.116179 0.000000 35 H 9.977957 7.926810 7.016490 4.185971 0.000000 36 H 8.629789 6.874845 4.862087 3.974842 5.106810 37 H 6.624619 9.746143 9.766710 4.959507 7.468626 38 H 4.587105 11.773285 11.261062 6.856941 8.500068 39 H 2.673356 14.056244 13.152360 9.028214 9.903626 40 H 2.673816 13.231948 11.204427 8.591822 7.996107 41 H 4.601125 10.751199 8.889202 6.242752 6.149407 42 H 11.050362 5.193887 2.567921 4.796737 6.233324 43 H 11.319827 4.805305 3.522068 4.759613 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611040 2.251687 0.000000 39 H 8.325654 4.699125 2.460952 0.000000 40 H 6.548766 6.332365 4.958548 4.300514 0.000000 41 H 4.133213 4.785239 4.295367 4.958039 2.483773 42 H 2.487938 7.486297 8.829323 10.683379 8.927322 43 H 3.234449 6.967947 8.516877 10.571775 9.498272 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120490 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267946 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5478904304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000075 0.000043 -0.000030 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2348 1830. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000000135 -0.000000786 2 9 -0.000000309 0.000000646 0.000000429 3 9 -0.000000570 0.000001435 0.000000614 4 8 0.000000057 0.000000815 -0.000000735 5 1 0.000000094 0.000001273 -0.000001013 6 7 -0.000000439 0.000002582 -0.000000140 7 7 -0.000000106 0.000002067 -0.000000711 8 7 -0.000000282 0.000001876 -0.000000522 9 7 0.000000168 -0.000000627 -0.000000000 10 7 0.000000390 -0.000003633 0.000000854 11 6 -0.000000386 0.000002562 -0.000000927 12 6 -0.000000408 0.000002480 -0.000000071 13 6 0.000000046 0.000001301 -0.000000330 14 6 -0.000000106 0.000001056 -0.000000307 15 6 -0.000000315 0.000000706 -0.000000022 16 6 -0.000000050 0.000000607 0.000000076 17 6 -0.000000427 0.000000867 0.000000407 18 6 -0.000000608 0.000000569 0.000001006 19 6 -0.000000576 0.000000853 0.000001095 20 6 -0.000000526 0.000001120 0.000000521 21 6 -0.000000039 0.000000394 0.000000072 22 6 0.000000222 -0.000000138 -0.000000382 23 6 0.000000468 -0.000000964 -0.000000486 24 6 0.000000244 -0.000001097 -0.000000270 25 6 0.000000392 -0.000001682 -0.000000011 26 6 0.000000524 -0.000002052 -0.000000161 27 6 0.000000623 -0.000002783 -0.000000170 28 6 0.000000399 -0.000002616 0.000000522 29 6 0.000000243 -0.000002214 0.000000580 30 6 0.000000226 -0.000001545 0.000000536 31 6 0.000000437 -0.000003117 0.000000731 32 1 -0.000000253 0.000002786 -0.000000910 33 1 -0.000000595 0.000002256 0.000000091 34 1 -0.000000005 0.000000622 -0.000000293 35 1 -0.000000669 0.000000495 0.000001321 36 1 -0.000000190 0.000000348 0.000000135 37 1 0.000000645 -0.000001205 -0.000000925 38 1 0.000000682 -0.000002031 -0.000000635 39 1 0.000000724 -0.000002971 -0.000000204 40 1 0.000000040 -0.000002186 0.000001085 41 1 -0.000000024 -0.000001316 0.000000721 42 1 -0.000000219 0.000001277 -0.000000066 43 1 -0.000000030 0.000001321 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000057 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 5.05D-11 DEPred=-1.09D-11 R=-4.64D+00 Trust test=-4.64D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.86781464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23746 0.76254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 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0.00000 -0.00104 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.669488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606846 5.318269 7.278280 2 9 0 -1.117587 7.949368 3.830030 3 9 0 3.886695 9.618560 3.858110 4 8 0 3.104098 5.630771 4.900758 5 1 0 3.259501 5.388347 3.966184 6 7 0 5.281240 7.428707 0.957484 7 7 0 4.376829 6.028879 2.470977 8 7 0 4.959885 7.077846 3.090265 9 7 0 2.045535 7.545522 8.477221 10 7 0 -0.362096 9.394128 15.463700 11 6 0 4.592455 6.286001 1.193327 12 6 0 5.490405 7.901364 2.173722 13 6 0 4.932938 7.176718 4.541271 14 6 0 3.528691 6.933772 5.059553 15 6 0 2.414505 8.012835 4.918591 16 6 0 1.056037 7.523328 4.579238 17 6 0 0.112345 8.380436 4.146427 18 6 0 0.347010 9.811567 4.260701 19 6 0 1.636149 10.187595 4.203220 20 6 0 2.660901 9.352325 4.356324 21 6 0 3.059354 7.586269 6.291726 22 6 0 2.276079 6.926757 7.357085 23 6 0 0.975939 5.536110 8.857421 24 6 0 1.308892 6.770023 9.345534 25 6 0 0.949587 7.317669 10.667247 26 6 0 0.334611 6.521072 11.642167 27 6 0 -0.006419 7.050540 12.876468 28 6 0 0.270955 8.394687 13.152899 29 6 0 0.890073 9.199494 12.190649 30 6 0 1.225455 8.659659 10.957979 31 6 0 -0.079712 8.948480 14.433005 32 1 0 4.240143 5.626636 0.413493 33 1 0 6.002616 8.815467 2.436776 34 1 0 0.824409 6.471842 4.695394 35 1 0 -0.477012 10.448592 4.576569 36 1 0 3.686058 8.378493 6.689136 37 1 0 0.399323 4.753526 9.328254 38 1 0 0.125892 5.475456 11.443462 39 1 0 -0.481494 6.430898 13.628524 40 1 0 1.103148 10.239266 12.412113 41 1 0 1.704723 9.273126 10.204442 42 1 0 5.314121 8.155704 4.821081 43 1 0 5.575879 6.399894 4.964194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122074 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827019 4.934062 4.195479 0.000000 5 H 3.702184 5.073091 4.277821 0.977930 0.000000 6 N 7.609703 7.033320 3.892794 4.849941 4.159660 7 N 5.593563 5.976948 3.879456 2.771673 1.973410 8 N 5.646101 6.184049 2.862962 2.969151 2.552048 9 N 2.567209 5.636028 5.387350 4.192603 5.145539 10 N 9.353633 11.747356 12.360919 11.736827 12.702564 11 C 6.846679 6.505656 4.324941 4.048404 3.204884 12 C 6.914544 6.812577 2.890988 4.276304 3.808557 13 C 4.691262 6.140985 2.742978 2.421537 2.515827 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671666 3.696574 2.422874 2.479937 2.917025 16 C 3.528528 2.338260 3.594809 2.807081 3.128775 17 C 4.628056 1.341141 3.982687 4.132827 4.346225 18 C 5.557220 2.407968 3.567730 5.048788 5.304169 19 C 5.759097 3.568192 2.346883 4.837983 5.071907 20 C 5.091412 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000282 4.699225 2.898058 3.851238 23 C 1.714405 5.956620 7.080397 4.493685 5.400064 24 C 2.543601 6.139987 6.698587 4.927139 5.886537 25 C 3.989322 7.170760 7.764345 6.382785 7.345899 26 C 4.702002 8.073313 9.099631 7.342295 8.292090 27 C 6.078083 9.158637 10.152923 8.677731 9.634432 28 C 6.764621 9.436220 10.048112 9.152254 10.117570 29 C 6.301511 8.688698 8.864907 8.413098 9.369144 30 C 4.985031 7.536712 7.642633 7.028043 7.982733 31 C 8.198353 10.700397 11.314141 10.583363 11.548992 32 H 7.358984 6.765580 5.284484 4.628840 3.693244 33 H 7.415750 7.306748 2.672503 4.961341 4.648539 34 H 2.935002 2.589070 4.469953 2.438556 2.763219 35 H 6.161324 2.685848 4.499675 6.011726 6.319824 36 H 3.746356 5.606571 3.097214 3.329707 4.066619 37 H 2.445288 6.537957 8.108809 5.261947 6.110271 38 H 4.423423 8.101286 9.425843 7.190328 8.107822 39 H 6.776777 9.935837 11.167062 9.469455 10.413586 40 H 7.129247 9.155733 9.016894 9.036730 9.975720 41 H 4.920660 7.095837 6.719841 6.584381 7.511638 42 H 5.275676 6.510885 2.259382 3.356463 3.551138 43 H 4.719972 6.963453 3.799550 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142594 0.000000 10 N 15.688863 14.233523 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431648 1.454621 4.895387 12.339115 14 C 4.488135 2.870348 2.438682 3.775506 11.377076 15 C 4.924403 3.711821 3.270465 3.608098 10.991670 16 C 5.565824 4.207826 4.201848 4.021675 11.134744 17 C 6.147570 5.150027 5.129412 4.815607 11.372481 18 C 6.398115 5.809585 5.488330 5.079270 11.233178 19 C 5.606510 5.273226 4.685769 5.041352 11.463900 20 C 4.703041 4.188584 3.472965 4.541476 11.511476 21 C 5.780635 4.331204 3.757641 2.409539 9.954887 22 C 7.087865 5.393829 5.042955 1.300279 8.874970 23 C 9.193832 7.252279 7.176968 2.307883 7.766438 24 C 9.304451 7.564461 7.249338 1.377683 6.863678 25 C 10.632735 8.976960 8.576169 2.459519 5.388706 26 C 11.809123 10.034566 9.738490 3.740808 4.831560 27 C 13.044712 11.337147 10.974274 4.879436 3.508943 28 C 13.219842 11.685834 11.179300 5.072689 2.596043 29 C 12.190244 10.801959 10.192241 4.226141 3.509796 30 C 10.861609 9.427692 8.851499 2.840421 4.833351 31 C 14.582152 13.094844 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182810 33 H 2.152160 3.226364 2.129239 7.332000 14.510174 34 H 5.894990 4.214729 4.477259 4.116570 11.220693 35 H 7.441434 6.893994 6.567411 5.477786 10.938680 36 H 6.024826 4.877573 4.033137 2.565620 9.716586 37 H 10.052835 8.029279 8.069306 3.351046 7.730372 38 H 11.846879 9.943955 9.783202 4.094971 5.635285 39 H 13.955644 12.176033 11.877797 5.845014 3.487529 40 H 12.512562 11.281424 10.571937 4.860836 3.489038 41 H 10.084621 8.801805 8.125691 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125117 43 H 4.147167 2.791327 2.085828 5.110495 12.428380 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647904 4.124062 2.680293 1.557453 0.000000 16 C 5.049913 5.058956 3.892550 2.586948 1.483311 17 C 5.760108 5.748443 4.984271 3.820740 2.455871 18 C 6.313651 5.870167 5.296403 4.363824 2.818295 19 C 5.746446 4.919451 4.477553 3.860361 2.418093 20 C 4.810176 3.856829 3.151131 2.664017 1.473462 21 C 5.480399 4.792416 2.596563 1.471149 1.575847 22 C 6.615744 6.176487 3.879457 2.616818 2.673010 23 C 8.507635 8.405157 6.081002 4.784747 4.870115 24 C 8.801963 8.378536 6.031588 4.829488 4.729143 25 C 10.202450 9.648818 7.308525 6.184285 5.972963 26 C 11.285510 10.869170 8.485117 7.328252 7.194289 27 C 12.578948 12.061830 9.689617 8.579906 8.373452 28 C 12.890045 12.166690 9.868012 8.845867 8.517303 29 C 11.963995 11.098965 8.885346 7.933999 7.524287 30 C 10.598083 9.794283 7.557691 6.563156 6.189219 31 C 14.290101 13.506023 11.229968 10.244082 9.880315 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873780 4.066944 4.436008 34 H 5.147541 5.493076 4.171405 2.767514 2.225507 35 H 7.380582 6.918967 6.322497 5.350971 3.796150 36 H 5.950126 4.885927 2.759039 2.183465 2.210291 37 H 9.279432 9.328200 7.024295 5.724353 5.842018 38 H 11.210372 10.981398 8.581504 7.379703 7.365459 39 H 13.431310 13.001474 10.604268 9.474267 9.314090 40 H 12.396157 11.381496 9.273437 8.418413 7.926508 41 H 9.922807 8.983628 6.847467 5.938798 5.480178 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898658 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626882 2.650190 22 C 3.092061 4.135608 4.650918 4.581424 3.877633 23 C 4.717871 5.570408 6.309114 6.613152 6.136976 24 C 4.832079 5.572779 6.002644 6.183065 5.778273 25 C 6.092412 6.659695 6.901193 7.105737 6.848078 26 C 7.170073 7.726108 8.081680 8.394959 8.155436 27 C 8.378328 8.831553 9.054260 9.368265 9.219852 28 C 8.653513 9.007879 9.004694 9.229032 9.165623 29 C 7.795554 8.123129 7.972053 8.082822 8.033421 30 C 6.481381 6.907548 6.852160 6.937582 6.791329 31 C 10.020864 10.304040 10.217768 10.446439 10.450529 32 H 5.575787 6.209423 6.889930 6.476509 5.649839 33 H 5.543321 6.148776 6.025346 4.906026 3.891007 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370382 3.695235 2.727876 37 H 5.536807 6.331521 7.160070 7.571315 7.140292 38 H 7.223332 7.854031 8.393022 8.769620 8.466636 39 H 9.243754 9.698634 9.993571 10.365016 10.216804 40 H 8.290505 8.529859 8.197572 8.226341 8.252817 41 H 5.926678 6.327092 6.120569 6.070883 5.926300 42 H 4.311574 5.250156 5.265748 4.247095 2.947453 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332212 9.053350 9.470002 10.900772 33 H 5.003435 6.454745 8.788990 8.599176 9.773288 34 H 2.963985 3.065761 4.268609 4.684809 6.032754 35 H 4.862155 5.264419 6.676019 6.282066 6.995300 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733542 4.038673 2.675805 2.146679 42 H 2.751550 4.143830 6.478745 6.199407 7.343644 43 H 3.082649 4.110011 6.087922 6.127016 7.400656 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243358 13.627510 12.754988 11.378654 33 H 11.051233 12.174179 12.159946 11.019239 9.770182 34 H 6.964192 8.243490 8.690974 7.976418 6.645852 35 H 8.124458 8.980898 8.850503 7.836031 6.842593 36 H 6.262166 7.326726 7.310501 6.225611 4.935245 37 H 2.912490 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602020 9.716933 9.742167 8.658651 7.391392 43 H 8.490047 9.705126 9.958730 9.056280 7.743267 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088222 5.542228 6.116189 0.000000 35 H 9.977851 7.926791 7.016509 4.185971 0.000000 36 H 8.629798 6.874840 4.862093 3.974841 5.106800 37 H 6.624620 9.746136 9.766714 4.959505 7.468617 38 H 4.587105 11.773281 11.261081 6.856904 8.499988 39 H 2.673357 14.056235 13.152379 9.028171 9.903523 40 H 2.673816 13.231930 11.204433 8.591794 7.996028 41 H 4.601124 10.751183 8.889205 6.242736 6.149361 42 H 11.050384 5.193886 2.567922 4.796739 6.233325 43 H 11.319866 4.805310 3.522064 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611053 2.251678 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548768 6.332369 4.958548 4.300514 0.000000 41 H 4.133211 4.785244 4.295367 4.958039 2.483773 42 H 2.487941 7.486298 8.829347 10.683406 8.927333 43 H 3.234455 6.967946 8.516916 10.571819 9.498294 41 42 43 41 H 0.000000 42 H 6.577002 0.000000 43 H 7.120500 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492345299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000058 -0.000034 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2079 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3335 363. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000000228 -0.000000922 2 9 -0.000000460 0.000000600 0.000000348 3 9 -0.000000613 0.000001430 0.000000633 4 8 0.000000204 0.000000881 -0.000000825 5 1 0.000000097 0.000001313 -0.000000881 6 7 -0.000000442 0.000002740 -0.000000255 7 7 -0.000000134 0.000001772 -0.000000823 8 7 -0.000000367 0.000001992 -0.000000387 9 7 0.000000163 -0.000000685 0.000000098 10 7 0.000000537 -0.000003658 0.000000929 11 6 -0.000000223 0.000002653 -0.000000661 12 6 -0.000000391 0.000002360 -0.000000376 13 6 -0.000000141 0.000001360 -0.000000283 14 6 -0.000000131 0.000000805 -0.000000362 15 6 -0.000000372 0.000000853 0.000000220 16 6 -0.000000121 0.000000680 0.000000136 17 6 -0.000000161 0.000000489 0.000000549 18 6 -0.000000650 0.000000842 0.000000926 19 6 -0.000000565 0.000000997 0.000000985 20 6 -0.000000405 0.000000926 0.000000623 21 6 -0.000000068 0.000000417 -0.000000203 22 6 0.000000160 -0.000000160 -0.000000246 23 6 0.000000530 -0.000000865 -0.000000653 24 6 0.000000320 -0.000000953 -0.000000185 25 6 0.000000333 -0.000001627 -0.000000003 26 6 0.000000656 -0.000002028 -0.000000404 27 6 0.000000577 -0.000002837 -0.000000053 28 6 0.000000470 -0.000002688 0.000000331 29 6 0.000000288 -0.000002050 0.000000513 30 6 0.000000118 -0.000001781 0.000000438 31 6 0.000000221 -0.000003022 0.000000993 32 1 -0.000000191 0.000002777 -0.000000856 33 1 -0.000000615 0.000002279 0.000000151 34 1 0.000000006 0.000000736 -0.000000316 35 1 -0.000000706 0.000000488 0.000001295 36 1 -0.000000155 0.000000313 0.000000179 37 1 0.000000650 -0.000001196 -0.000000917 38 1 0.000000734 -0.000002013 -0.000000591 39 1 0.000000766 -0.000002968 -0.000000140 40 1 0.000000021 -0.000002212 0.000001119 41 1 -0.000000040 -0.000001305 0.000000692 42 1 -0.000000291 0.000001300 -0.000000063 43 1 0.000000063 0.000001273 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000082 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.77D-11 DEPred=-2.67D-11 R=-6.64D-01 Trust test=-6.64D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.41499343D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35874 0.64126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74883 R13 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-0.00000 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.373036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606810 5.318286 7.278268 2 9 0 -1.117586 7.949368 3.829991 3 9 0 3.886695 9.618561 3.858107 4 8 0 3.104088 5.630775 4.900761 5 1 0 3.259499 5.388348 3.966189 6 7 0 5.281262 7.428696 0.957497 7 7 0 4.376845 6.028870 2.470989 8 7 0 4.959890 7.077843 3.090277 9 7 0 2.045522 7.545529 8.477220 10 7 0 -0.362049 9.394105 15.463728 11 6 0 4.592480 6.285987 1.193340 12 6 0 5.490415 7.901359 2.173735 13 6 0 4.932932 7.176721 4.541283 14 6 0 3.528681 6.933777 5.059555 15 6 0 2.414496 8.012841 4.918583 16 6 0 1.056030 7.523332 4.579221 17 6 0 0.112343 8.380438 4.146398 18 6 0 0.347007 9.811570 4.260665 19 6 0 1.636146 10.187597 4.203194 20 6 0 2.660897 9.352328 4.356312 21 6 0 3.059337 7.586277 6.291723 22 6 0 2.276058 6.926767 7.357080 23 6 0 0.975910 5.536124 8.857412 24 6 0 1.308875 6.770031 9.345531 25 6 0 0.949582 7.317671 10.667250 26 6 0 0.334628 6.521066 11.642176 27 6 0 -0.006390 7.050528 12.876483 28 6 0 0.270974 8.394677 13.152913 29 6 0 0.890070 9.199493 12.190656 30 6 0 1.225441 8.659663 10.957981 31 6 0 -0.079678 8.948462 14.433026 32 1 0 4.240178 5.626617 0.413506 33 1 0 6.002619 8.815465 2.436789 34 1 0 0.824401 6.471847 4.695380 35 1 0 -0.477018 10.448597 4.576523 36 1 0 3.686039 8.378501 6.689135 37 1 0 0.399287 4.753543 9.328242 38 1 0 0.125920 5.475447 11.443473 39 1 0 -0.481447 6.430879 13.628545 40 1 0 1.103138 10.239266 12.412119 41 1 0 1.704692 9.273137 10.204438 42 1 0 5.314112 8.155709 4.821092 43 1 0 5.575871 6.399900 4.964213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948760 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073091 4.277821 0.977930 0.000000 6 N 7.609703 7.033319 3.892796 4.849941 4.159660 7 N 5.593564 5.976953 3.879461 2.771674 1.973411 8 N 5.646102 6.184048 2.862963 2.969151 2.552047 9 N 2.567210 5.636051 5.387354 4.192601 5.145539 10 N 9.353633 11.747422 12.360932 11.736824 12.702563 11 C 6.846679 6.505660 4.324946 4.048404 3.204884 12 C 6.914544 6.812574 2.890987 4.276304 3.808556 13 C 4.691264 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963058 1.379605 1.912135 15 C 3.671661 3.696574 2.422874 2.479938 2.917027 16 C 3.528519 2.338260 3.594809 2.807081 3.128777 17 C 4.628047 1.341141 3.982686 4.132826 4.346225 18 C 5.557215 2.407968 3.567730 5.048789 5.304170 19 C 5.759092 3.568192 2.346882 4.837983 5.071907 20 C 5.091407 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276764 2.400160 3.206099 22 C 1.743937 5.000289 4.699225 2.898057 3.851238 23 C 1.714405 5.956630 7.080397 4.493684 5.400063 24 C 2.543601 6.140011 6.698590 4.927137 5.886536 25 C 3.989321 7.170797 7.764351 6.382782 7.345898 26 C 4.702002 8.073364 9.099637 7.342289 8.292087 27 C 6.078083 9.158695 10.152931 8.677726 9.634429 28 C 6.764620 9.436274 10.048121 9.152251 10.117569 29 C 6.301511 8.688741 8.864917 8.413097 9.369145 30 C 4.985031 7.536745 7.642641 7.028043 7.982734 31 C 8.198353 10.700458 11.314153 10.583360 11.548991 32 H 7.358984 6.765588 5.284491 4.628841 3.693245 33 H 7.415749 7.306741 2.672498 4.961339 4.648538 34 H 2.934992 2.589070 4.469953 2.438557 2.763222 35 H 6.161319 2.685848 4.499675 6.011727 6.319825 36 H 3.746357 5.606574 3.097213 3.329707 4.066619 37 H 2.445289 6.537963 8.108809 5.261946 6.110270 38 H 4.423422 8.101339 9.425847 7.190320 8.107816 39 H 6.776777 9.935902 11.167070 9.469449 10.413582 40 H 7.129247 9.155772 9.016905 9.036730 9.975722 41 H 4.920660 7.095857 6.719849 6.584383 7.511642 42 H 5.275678 6.510883 2.259379 3.356463 3.551138 43 H 4.719977 6.963453 3.799547 2.589457 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618922 6.142591 0.000000 10 N 15.688866 14.233523 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422442 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431647 1.454621 4.895381 12.339101 14 C 4.488136 2.870350 2.438682 3.775505 11.377074 15 C 4.924406 3.711828 3.270467 3.608105 10.991686 16 C 5.565826 4.207834 4.201849 4.021689 11.134776 17 C 6.147570 5.150033 5.129411 4.815628 11.372534 18 C 6.398115 5.809591 5.488329 5.079294 11.233238 19 C 5.606510 5.273232 4.685769 5.041370 11.463945 20 C 4.703043 4.188590 3.472966 4.541486 11.511500 21 C 5.780636 4.331207 3.757641 2.409539 9.954888 22 C 7.087866 5.393830 5.042954 1.300279 8.874970 23 C 9.193832 7.252279 7.176967 2.307883 7.766438 24 C 9.304451 7.564462 7.249336 1.377683 6.863678 25 C 10.632736 8.976960 8.576165 2.459519 5.388706 26 C 11.809121 10.034562 9.738482 3.740806 4.831560 27 C 13.044712 11.337144 10.974266 4.879435 3.508943 28 C 13.219844 11.685834 11.179295 5.072689 2.596043 29 C 12.190248 10.801961 10.192239 4.226142 3.509797 30 C 10.861613 9.427695 8.851499 2.840423 4.833351 31 C 14.582155 13.094844 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182819 33 H 2.152160 3.226364 2.129239 7.331996 14.510167 34 H 5.894993 4.214736 4.477260 4.116581 11.220720 35 H 7.441434 6.894000 6.567410 5.477814 10.938757 36 H 6.024827 4.877574 4.033136 2.565616 9.716581 37 H 10.052834 8.029280 8.069305 3.351046 7.730371 38 H 11.846874 9.943948 9.783191 4.094969 5.635285 39 H 13.955641 12.176029 11.877787 5.845013 3.487529 40 H 12.512569 11.281429 10.571938 4.860837 3.489038 41 H 10.084628 8.801812 8.125695 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941990 12.125103 43 H 4.147166 2.791325 2.085827 5.110484 12.428353 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061886 3.621128 1.516426 0.000000 15 C 4.647910 4.124063 2.680293 1.557453 0.000000 16 C 5.049919 5.058955 3.892550 2.586948 1.483311 17 C 5.760113 5.748441 4.984270 3.820740 2.455871 18 C 6.313656 5.870164 5.296402 4.363825 2.818296 19 C 5.746450 4.919448 4.477552 3.860361 2.418093 20 C 4.810181 3.856828 3.151130 2.664018 1.473462 21 C 5.480400 4.792415 2.596562 1.471149 1.575846 22 C 6.615746 6.176486 3.879455 2.616818 2.673011 23 C 8.507636 8.405155 6.081000 4.784746 4.870116 24 C 8.801964 8.378534 6.031582 4.829487 4.729148 25 C 10.202452 9.648815 7.308516 6.184284 5.972973 26 C 11.285510 10.869164 8.485103 7.328247 7.194300 27 C 12.578949 12.061824 9.689602 8.579902 8.373465 28 C 12.890049 12.166687 9.868001 8.845865 8.517316 29 C 11.964001 11.098965 8.885339 7.933999 7.524299 30 C 10.598089 9.794284 7.557686 6.563157 6.189229 31 C 14.290105 13.506020 11.229956 10.244080 9.880330 32 H 1.080290 3.136232 4.463325 4.878592 5.415062 33 H 3.151653 1.080343 2.873779 4.066942 4.436005 34 H 5.147548 5.493076 4.171405 2.767514 2.225507 35 H 7.380586 6.918964 6.322497 5.350972 3.796151 36 H 5.950127 4.885926 2.759037 2.183465 2.210291 37 H 9.279433 9.328199 7.024293 5.724353 5.842018 38 H 11.210368 10.981388 8.581487 7.379696 7.365469 39 H 13.431309 13.001466 10.604250 9.474262 9.314104 40 H 12.396165 11.381498 9.273433 8.418415 7.926520 41 H 9.922815 8.983633 6.847468 5.938801 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898656 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626885 2.650190 22 C 3.092064 4.135614 4.650926 4.581430 3.877635 23 C 4.717874 5.570416 6.309124 6.613159 6.136978 24 C 4.832092 5.572799 6.002667 6.183082 5.778281 25 C 6.092432 6.659726 6.901228 7.105763 6.848092 26 C 7.170097 7.726148 8.081725 8.394990 8.155452 27 C 8.378356 8.831600 9.054312 9.368302 9.219871 28 C 8.653540 9.007923 9.004745 9.229070 9.165644 29 C 7.795576 8.123165 7.972096 8.082854 8.033439 30 C 6.481398 6.907576 6.852194 6.937608 6.791344 31 C 10.020893 10.304089 10.217825 10.446481 10.450552 32 H 5.575796 6.209431 6.889938 6.476516 5.649846 33 H 5.543317 6.148769 6.025338 4.906019 3.891002 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370387 3.695239 2.727878 37 H 5.536808 6.331525 7.160077 7.571319 7.140293 38 H 7.223358 7.854073 8.393067 8.769651 8.466650 39 H 9.243785 9.698685 9.993627 10.365056 10.216825 40 H 8.290525 8.529892 8.197613 8.226373 8.252836 41 H 5.926689 6.327111 6.120592 6.070903 5.926312 42 H 4.311573 5.250154 5.265746 4.247093 2.947450 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332215 9.053352 9.470005 10.900777 33 H 5.003432 6.454743 8.788987 8.599172 9.773282 34 H 2.963984 3.065763 4.268611 4.684819 6.032770 35 H 4.862159 5.264429 6.676032 6.282094 6.995344 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292938 4.840251 2.722843 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896752 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199401 7.343636 43 H 3.082648 4.110008 6.087918 6.127005 7.400640 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627517 12.754996 11.378662 33 H 11.051224 12.174170 12.159939 11.019236 9.770180 34 H 6.964214 8.243514 8.690996 7.976436 6.645866 35 H 8.124514 8.980963 8.850567 7.836084 6.842635 36 H 6.262160 7.326720 7.310496 6.225609 4.935245 37 H 2.912492 4.246260 5.282275 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602006 9.716918 9.742155 8.658643 7.391387 43 H 8.490023 9.705100 9.958708 9.056264 7.743256 31 32 33 34 35 31 C 0.000000 32 H 15.041368 0.000000 33 H 13.450715 4.167569 0.000000 34 H 10.088247 5.542237 6.116186 0.000000 35 H 9.977922 7.926799 7.016501 4.185971 0.000000 36 H 8.629793 6.874842 4.862091 3.974841 5.106806 37 H 6.624619 9.746138 9.766712 4.959506 7.468626 38 H 4.587105 11.773281 11.261069 6.856927 8.500044 39 H 2.673357 14.056238 13.152368 9.028198 9.903594 40 H 2.673816 13.231941 11.204433 8.591810 7.996079 41 H 4.601125 10.751192 8.889207 6.242744 6.149389 42 H 11.050371 5.193886 2.567922 4.796738 6.233324 43 H 11.319842 4.805307 3.522065 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611044 2.251683 0.000000 39 H 8.325659 4.699123 2.460952 0.000000 40 H 6.548769 6.332366 4.958549 4.300514 0.000000 41 H 4.133215 4.785241 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829330 10.683388 8.927329 43 H 3.234452 6.967945 8.516888 10.571788 9.498282 41 42 43 41 H 0.000000 42 H 6.577003 0.000000 43 H 7.120496 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484532020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000038 0.000023 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2414 2000. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2494 2417. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000000230 -0.000000724 2 9 -0.000000195 0.000000654 0.000000457 3 9 -0.000000563 0.000001428 0.000000598 4 8 0.000000117 0.000000909 -0.000000810 5 1 0.000000103 0.000001278 -0.000000952 6 7 -0.000000487 0.000002690 -0.000000364 7 7 -0.000000104 0.000002227 -0.000000748 8 7 -0.000000176 0.000001816 -0.000000434 9 7 0.000000142 -0.000000589 -0.000000046 10 7 0.000000393 -0.000003625 0.000000843 11 6 -0.000000302 0.000002451 -0.000000799 12 6 -0.000000502 0.000002305 -0.000000004 13 6 -0.000000085 0.000001322 -0.000000451 14 6 -0.000000003 0.000000976 -0.000000348 15 6 -0.000000135 0.000000715 0.000000080 16 6 -0.000000208 0.000000695 0.000000029 17 6 -0.000000549 0.000000886 0.000000397 18 6 -0.000000535 0.000000610 0.000001030 19 6 -0.000000721 0.000000861 0.000001042 20 6 -0.000000532 0.000001142 0.000000635 21 6 -0.000000068 0.000000374 0.000000014 22 6 0.000000146 -0.000000127 -0.000000281 23 6 0.000000463 -0.000000941 -0.000000651 24 6 0.000000338 -0.000001124 -0.000000262 25 6 0.000000381 -0.000001605 0.000000013 26 6 0.000000539 -0.000002065 -0.000000188 27 6 0.000000586 -0.000002583 -0.000000045 28 6 0.000000372 -0.000002682 0.000000456 29 6 0.000000185 -0.000002208 0.000000729 30 6 0.000000201 -0.000001650 0.000000494 31 6 0.000000466 -0.000003173 0.000000735 32 1 -0.000000254 0.000002769 -0.000000948 33 1 -0.000000564 0.000002316 0.000000128 34 1 -0.000000019 0.000000536 -0.000000299 35 1 -0.000000618 0.000000431 0.000001290 36 1 -0.000000145 0.000000348 0.000000163 37 1 0.000000662 -0.000001190 -0.000000925 38 1 0.000000703 -0.000002033 -0.000000633 39 1 0.000000743 -0.000002937 -0.000000223 40 1 0.000000041 -0.000002235 0.000001091 41 1 0.000000019 -0.000001313 0.000000673 42 1 -0.000000256 0.000001281 -0.000000042 43 1 0.000000004 0.000001286 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000042 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -4.37D-11 DEPred=-3.37D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.26270833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68822 0.31178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74883 R13 2.45717 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0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.134160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606819 5.318281 7.278271 2 9 0 -1.117587 7.949367 3.830003 3 9 0 3.886694 9.618561 3.858107 4 8 0 3.104092 5.630774 4.900759 5 1 0 3.259500 5.388348 3.966187 6 7 0 5.281256 7.428699 0.957493 7 7 0 4.376841 6.028873 2.470985 8 7 0 4.959889 7.077845 3.090273 9 7 0 2.045526 7.545527 8.477220 10 7 0 -0.362062 9.394112 15.463720 11 6 0 4.592474 6.285991 1.193336 12 6 0 5.490412 7.901361 2.173731 13 6 0 4.932933 7.176721 4.541279 14 6 0 3.528684 6.933776 5.059554 15 6 0 2.414498 8.012839 4.918585 16 6 0 1.056032 7.523330 4.579225 17 6 0 0.112343 8.380437 4.146407 18 6 0 0.347007 9.811569 4.260677 19 6 0 1.636146 10.187596 4.203202 20 6 0 2.660898 9.352327 4.356315 21 6 0 3.059342 7.586275 6.291724 22 6 0 2.276064 6.926764 7.357081 23 6 0 0.975917 5.536120 8.857415 24 6 0 1.308880 6.770028 9.345532 25 6 0 0.949584 7.317670 10.667249 26 6 0 0.334621 6.521068 11.642173 27 6 0 -0.006400 7.050532 12.876478 28 6 0 0.270969 8.394680 13.152909 29 6 0 0.890073 9.199493 12.190655 30 6 0 1.225447 8.659661 10.957981 31 6 0 -0.079687 8.948468 14.433020 32 1 0 4.240170 5.626622 0.413502 33 1 0 6.002618 8.815467 2.436785 34 1 0 0.824403 6.471845 4.695383 35 1 0 -0.477018 10.448594 4.576538 36 1 0 3.686044 8.378499 6.689135 37 1 0 0.399297 4.753539 9.328245 38 1 0 0.125909 5.475451 11.443469 39 1 0 -0.481463 6.430885 13.628538 40 1 0 1.103145 10.239266 12.412118 41 1 0 1.704703 9.273133 10.204440 42 1 0 5.314114 8.155709 4.821089 43 1 0 5.575873 6.399899 4.964208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827020 4.934062 4.195478 0.000000 5 H 3.702184 5.073092 4.277821 0.977930 0.000000 6 N 7.609704 7.033320 3.892796 4.849941 4.159660 7 N 5.593564 5.976953 3.879460 2.771674 1.973411 8 N 5.646102 6.184049 2.862963 2.969151 2.552047 9 N 2.567210 5.636045 5.387353 4.192602 5.145539 10 N 9.353633 11.747404 12.360928 11.736825 12.702564 11 C 6.846680 6.505661 4.324945 4.048404 3.204884 12 C 6.914545 6.812576 2.890987 4.276304 3.808556 13 C 4.691264 6.140985 2.742978 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671663 3.696575 2.422874 2.479938 2.917026 16 C 3.528521 2.338260 3.594809 2.807081 3.128776 17 C 4.628049 1.341141 3.982686 4.132827 4.346225 18 C 5.557215 2.407968 3.567730 5.048789 5.304170 19 C 5.759092 3.568192 2.346883 4.837983 5.071907 20 C 5.091408 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000287 4.699225 2.898058 3.851238 23 C 1.714405 5.956626 7.080397 4.493685 5.400064 24 C 2.543601 6.140004 6.698589 4.927138 5.886537 25 C 3.989321 7.170786 7.764350 6.382784 7.345899 26 C 4.702002 8.073348 9.099635 7.342292 8.292089 27 C 6.078083 9.158677 10.152929 8.677728 9.634430 28 C 6.764621 9.436258 10.048119 9.152253 10.117569 29 C 6.301511 8.688729 8.864914 8.413098 9.369145 30 C 4.985031 7.536737 7.642639 7.028044 7.982734 31 C 8.198353 10.700440 11.314150 10.583361 11.548992 32 H 7.358986 6.765588 5.284489 4.628841 3.693245 33 H 7.415750 7.306743 2.672499 4.961340 4.648538 34 H 2.934995 2.589070 4.469953 2.438557 2.763221 35 H 6.161319 2.685848 4.499675 6.011726 6.319825 36 H 3.746357 5.606573 3.097214 3.329707 4.066619 37 H 2.445289 6.537960 8.108809 5.261947 6.110271 38 H 4.423423 8.101322 9.425846 7.190323 8.107819 39 H 6.776777 9.935882 11.167068 9.469451 10.413584 40 H 7.129247 9.155763 9.016902 9.036730 9.975722 41 H 4.920660 7.095853 6.719847 6.584383 7.511641 42 H 5.275678 6.510884 2.259380 3.356463 3.551138 43 H 4.719977 6.963453 3.799548 2.589457 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618922 6.142592 0.000000 10 N 15.688865 14.233523 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192206 14.598067 13 C 3.609480 2.431648 1.454621 4.895383 12.339105 14 C 4.488136 2.870350 2.438682 3.775505 11.377074 15 C 4.924405 3.711826 3.270467 3.608103 10.991682 16 C 5.565826 4.207832 4.201849 4.021686 11.134767 17 C 6.147572 5.150032 5.129412 4.815622 11.372519 18 C 6.398117 5.809590 5.488330 5.079286 11.233220 19 C 5.606511 5.273231 4.685769 5.041364 11.463931 20 C 4.703043 4.188589 3.472966 4.541483 11.511493 21 C 5.780636 4.331206 3.757641 2.409539 9.954888 22 C 7.087866 5.393830 5.042955 1.300279 8.874971 23 C 9.193833 7.252280 7.176968 2.307883 7.766438 24 C 9.304452 7.564462 7.249337 1.377683 6.863679 25 C 10.632736 8.976961 8.576166 2.459519 5.388707 26 C 11.809122 10.034564 9.738485 3.740807 4.831560 27 C 13.044712 11.337146 10.974269 4.879435 3.508943 28 C 13.219843 11.685834 11.179296 5.072689 2.596043 29 C 12.190247 10.801961 10.192239 4.226142 3.509797 30 C 10.861612 9.427695 8.851499 2.840422 4.833351 31 C 14.582155 13.094844 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182817 33 H 2.152160 3.226364 2.129239 7.331997 14.510169 34 H 5.894992 4.214734 4.477260 4.116579 11.220714 35 H 7.441436 6.893999 6.567411 5.477805 10.938733 36 H 6.024827 4.877574 4.033137 2.565617 9.716582 37 H 10.052835 8.029281 8.069306 3.351046 7.730371 38 H 11.846876 9.943951 9.783195 4.094969 5.635285 39 H 13.955642 12.176031 11.877791 5.845013 3.487529 40 H 12.512567 11.281428 10.571937 4.860837 3.489038 41 H 10.084626 8.801810 8.125693 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125107 43 H 4.147166 2.791325 2.085828 5.110487 12.428360 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647909 4.124063 2.680293 1.557453 0.000000 16 C 5.049918 5.058956 3.892550 2.586948 1.483312 17 C 5.760113 5.748442 4.984270 3.820740 2.455872 18 C 6.313657 5.870166 5.296403 4.363825 2.818296 19 C 5.746450 4.919450 4.477553 3.860361 2.418093 20 C 4.810181 3.856828 3.151130 2.664018 1.473462 21 C 5.480400 4.792416 2.596563 1.471149 1.575846 22 C 6.615746 6.176487 3.879456 2.616818 2.673011 23 C 8.507637 8.405156 6.081001 4.784747 4.870116 24 C 8.801965 8.378535 6.031584 4.829488 4.729147 25 C 10.202452 9.648816 7.308519 6.184284 5.972970 26 C 11.285511 10.869166 8.485107 7.328249 7.194297 27 C 12.578949 12.061826 9.689607 8.579904 8.373461 28 C 12.890048 12.166688 9.868004 8.845866 8.517313 29 C 11.963999 11.098965 8.885341 7.933999 7.524296 30 C 10.598088 9.794283 7.557687 6.563156 6.189227 31 C 14.290105 13.506021 11.229959 10.244081 9.880326 32 H 1.080290 3.136232 4.463325 4.878592 5.415060 33 H 3.151653 1.080343 2.873779 4.066943 4.436005 34 H 5.147546 5.493076 4.171405 2.767514 2.225507 35 H 7.380587 6.918966 6.322497 5.350972 3.796151 36 H 5.950127 4.885926 2.759038 2.183465 2.210291 37 H 9.279434 9.328200 7.024295 5.724353 5.842018 38 H 11.210370 10.981392 8.581493 7.379699 7.365466 39 H 13.431310 13.001469 10.604256 9.474264 9.314100 40 H 12.396163 11.381497 9.273434 8.418414 7.926517 41 H 9.922813 8.983631 6.847467 5.938800 5.480184 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898656 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626883 2.650190 22 C 3.092063 4.135612 4.650922 4.581427 3.877635 23 C 4.717873 5.570413 6.309120 6.613156 6.136977 24 C 4.832088 5.572793 6.002659 6.183076 5.778279 25 C 6.092426 6.659717 6.901217 7.105754 6.848088 26 C 7.170090 7.726136 8.081710 8.394979 8.155447 27 C 8.378348 8.831585 9.054295 9.368289 9.219865 28 C 8.653532 9.007910 9.004729 9.229058 9.165637 29 C 7.795571 8.123155 7.972083 8.082844 8.033434 30 C 6.481394 6.907569 6.852184 6.937600 6.791340 31 C 10.020886 10.304075 10.217807 10.446468 10.450545 32 H 5.575795 6.209430 6.889938 6.476516 5.649845 33 H 5.543318 6.148772 6.025341 4.906021 3.891003 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727877 37 H 5.536807 6.331523 7.160073 7.571317 7.140293 38 H 7.223350 7.854059 8.393051 8.769640 8.466645 39 H 9.243776 9.698669 9.993609 10.365043 10.216818 40 H 8.290521 8.529884 8.197601 8.226364 8.252831 41 H 5.926687 6.327107 6.120586 6.070897 5.926309 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332215 9.053353 9.470005 10.900776 33 H 5.003433 6.454744 8.788988 8.599173 9.773284 34 H 2.963985 3.065763 4.268611 4.684817 6.032766 35 H 4.862157 5.264424 6.676026 6.282084 6.995329 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733544 4.038672 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199403 7.343638 43 H 3.082648 4.110009 6.087920 6.127009 7.400645 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243362 13.627516 12.754994 11.378661 33 H 11.051227 12.174173 12.159941 11.019236 9.770180 34 H 6.964208 8.243508 8.690991 7.976432 6.645864 35 H 8.124495 8.980942 8.850547 7.836068 6.842622 36 H 6.262162 7.326722 7.310497 6.225609 4.935244 37 H 2.912491 4.246260 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602011 9.716922 9.742158 8.658645 7.391388 43 H 8.490031 9.705108 9.958714 9.056268 7.743259 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088241 5.542235 6.116186 0.000000 35 H 9.977900 7.926799 7.016503 4.185971 0.000000 36 H 8.629794 6.874842 4.862092 3.974841 5.106803 37 H 6.624620 9.746139 9.766713 4.959506 7.468621 38 H 4.587105 11.773282 11.261073 6.856920 8.500024 39 H 2.673357 14.056239 13.152372 9.028191 9.903571 40 H 2.673816 13.231939 11.204433 8.591807 7.996064 41 H 4.601125 10.751190 8.889206 6.242744 6.149381 42 H 11.050375 5.193886 2.567922 4.796739 6.233324 43 H 11.319849 4.805308 3.522065 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611047 2.251682 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548768 6.332367 4.958548 4.300514 0.000000 41 H 4.133213 4.785242 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829336 10.683394 8.927329 43 H 3.234453 6.967946 8.516898 10.571798 9.498285 41 42 43 41 H 0.000000 42 H 6.577002 0.000000 43 H 7.120496 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486142180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000012 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3224 3159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2023 768. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000000217 -0.000000779 2 9 -0.000000077 0.000000662 0.000000468 3 9 -0.000000487 0.000001418 0.000000606 4 8 0.000000122 0.000000909 -0.000000801 5 1 0.000000103 0.000001274 -0.000000936 6 7 -0.000000400 0.000002782 -0.000000479 7 7 -0.000000006 0.000002208 -0.000000636 8 7 -0.000000365 0.000001793 -0.000000573 9 7 0.000000214 -0.000000548 0.000000010 10 7 0.000000491 -0.000003668 0.000000866 11 6 -0.000000326 0.000002434 -0.000000634 12 6 -0.000000501 0.000002267 0.000000103 13 6 -0.000000109 0.000001333 -0.000000516 14 6 0.000000038 0.000000877 -0.000000350 15 6 -0.000000033 0.000000802 0.000000228 16 6 -0.000000314 0.000000687 0.000000037 17 6 -0.000000650 0.000000969 0.000000331 18 6 -0.000000476 0.000000608 0.000001002 19 6 -0.000000813 0.000000786 0.000001046 20 6 -0.000000615 0.000001191 0.000000601 21 6 -0.000000065 0.000000363 -0.000000064 22 6 0.000000110 -0.000000174 -0.000000253 23 6 0.000000491 -0.000000941 -0.000000685 24 6 0.000000309 -0.000001162 -0.000000308 25 6 0.000000346 -0.000001593 0.000000022 26 6 0.000000566 -0.000002096 -0.000000185 27 6 0.000000625 -0.000002649 -0.000000025 28 6 0.000000415 -0.000002723 0.000000404 29 6 0.000000190 -0.000002150 0.000000672 30 6 0.000000150 -0.000001619 0.000000459 31 6 0.000000339 -0.000003095 0.000000829 32 1 -0.000000232 0.000002757 -0.000000958 33 1 -0.000000566 0.000002329 0.000000111 34 1 -0.000000016 0.000000495 -0.000000281 35 1 -0.000000597 0.000000414 0.000001260 36 1 -0.000000140 0.000000357 0.000000172 37 1 0.000000675 -0.000001169 -0.000000934 38 1 0.000000743 -0.000002031 -0.000000622 39 1 0.000000785 -0.000002948 -0.000000201 40 1 0.000000018 -0.000002221 0.000001088 41 1 -0.000000020 -0.000001304 0.000000658 42 1 -0.000000271 0.000001289 -0.000000037 43 1 0.000000005 0.000001303 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000062 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 3.14D-11 DEPred=-5.13D-12 R=-6.11D+00 Trust test=-6.11D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.10270542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41165 0.58835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 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-0.00000 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.543165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606814 5.318283 7.278270 2 9 0 -1.117586 7.949369 3.829997 3 9 0 3.886695 9.618561 3.858107 4 8 0 3.104090 5.630774 4.900760 5 1 0 3.259499 5.388348 3.966187 6 7 0 5.281260 7.428698 0.957495 7 7 0 4.376841 6.028873 2.470986 8 7 0 4.959889 7.077844 3.090275 9 7 0 2.045523 7.545527 8.477220 10 7 0 -0.362055 9.394110 15.463723 11 6 0 4.592475 6.285991 1.193337 12 6 0 5.490415 7.901360 2.173734 13 6 0 4.932933 7.176720 4.541281 14 6 0 3.528683 6.933776 5.059555 15 6 0 2.414497 8.012839 4.918584 16 6 0 1.056031 7.523332 4.579223 17 6 0 0.112343 8.380438 4.146402 18 6 0 0.347008 9.811570 4.260673 19 6 0 1.636147 10.187597 4.203200 20 6 0 2.660898 9.352327 4.356314 21 6 0 3.059339 7.586275 6.291724 22 6 0 2.276061 6.926765 7.357081 23 6 0 0.975913 5.536121 8.857414 24 6 0 1.308877 6.770029 9.345532 25 6 0 0.949583 7.317671 10.667249 26 6 0 0.334627 6.521066 11.642176 27 6 0 -0.006392 7.050529 12.876482 28 6 0 0.270971 8.394679 13.152910 29 6 0 0.890068 9.199494 12.190654 30 6 0 1.225440 8.659663 10.957979 31 6 0 -0.079682 8.948466 14.433023 32 1 0 4.240171 5.626622 0.413503 33 1 0 6.002622 8.815464 2.436788 34 1 0 0.824402 6.471846 4.695380 35 1 0 -0.477017 10.448596 4.576533 36 1 0 3.686042 8.378499 6.689135 37 1 0 0.399291 4.753541 9.328244 38 1 0 0.125919 5.475448 11.443474 39 1 0 -0.481450 6.430881 13.628544 40 1 0 1.103136 10.239268 12.412116 41 1 0 1.704692 9.273136 10.204436 42 1 0 5.314113 8.155708 4.821091 43 1 0 5.575872 6.399899 4.964210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827020 4.934062 4.195478 0.000000 5 H 3.702184 5.073090 4.277821 0.977930 0.000000 6 N 7.609705 7.033320 3.892796 4.849942 4.159660 7 N 5.593565 5.976950 3.879459 2.771674 1.973411 8 N 5.646103 6.184048 2.862963 2.969151 2.552048 9 N 2.567210 5.636048 5.387354 4.192602 5.145539 10 N 9.353633 11.747413 12.360930 11.736825 12.702564 11 C 6.846681 6.505659 4.324945 4.048405 3.204884 12 C 6.914545 6.812576 2.890988 4.276304 3.808557 13 C 4.691265 6.140984 2.742977 2.421537 2.515828 14 C 3.350537 4.912337 2.963059 1.379605 1.912135 15 C 3.671663 3.696575 2.422874 2.479938 2.917026 16 C 3.528521 2.338260 3.594809 2.807081 3.128775 17 C 4.628049 1.341141 3.982686 4.132827 4.346224 18 C 5.557215 2.407968 3.567730 5.048789 5.304169 19 C 5.759092 3.568191 2.346883 4.837983 5.071906 20 C 5.091408 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276765 2.400160 3.206098 22 C 1.743937 5.000288 4.699226 2.898058 3.851238 23 C 1.714405 5.956629 7.080397 4.493685 5.400065 24 C 2.543601 6.140008 6.698590 4.927138 5.886537 25 C 3.989321 7.170792 7.764350 6.382784 7.345899 26 C 4.702002 8.073358 9.099636 7.342291 8.292088 27 C 6.078083 9.158688 10.152930 8.677727 9.634430 28 C 6.764620 9.436266 10.048120 9.152253 10.117569 29 C 6.301511 8.688733 8.864915 8.413098 9.369146 30 C 4.985030 7.536738 7.642640 7.028044 7.982735 31 C 8.198353 10.700449 11.314151 10.583361 11.548992 32 H 7.358986 6.765585 5.284489 4.628841 3.693245 33 H 7.415751 7.306744 2.672501 4.961340 4.648539 34 H 2.934995 2.589070 4.469953 2.438557 2.763220 35 H 6.161318 2.685848 4.499675 6.011726 6.319824 36 H 3.746357 5.606574 3.097214 3.329707 4.066619 37 H 2.445289 6.537963 8.108810 5.261947 6.110272 38 H 4.423423 8.101335 9.425847 7.190322 8.107818 39 H 6.776777 9.935895 11.167069 9.469451 10.413584 40 H 7.129247 9.155764 9.016903 9.036731 9.975722 41 H 4.920660 7.095850 6.719847 6.584383 7.511641 42 H 5.275678 6.510883 2.259380 3.356463 3.551138 43 H 4.719978 6.963453 3.799548 2.589457 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618921 6.142592 0.000000 10 N 15.688866 14.233523 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431647 1.454621 4.895382 12.339103 14 C 4.488136 2.870349 2.438682 3.775505 11.377074 15 C 4.924406 3.711825 3.270467 3.608104 10.991684 16 C 5.565826 4.207831 4.201849 4.021687 11.134772 17 C 6.147572 5.150030 5.129411 4.815625 11.372526 18 C 6.398117 5.809589 5.488330 5.079289 11.233227 19 C 5.606512 5.273229 4.685769 5.041366 11.463936 20 C 4.703044 4.188588 3.472966 4.541484 11.511496 21 C 5.780636 4.331206 3.757641 2.409539 9.954888 22 C 7.087867 5.393830 5.042955 1.300279 8.874971 23 C 9.193833 7.252280 7.176968 2.307884 7.766438 24 C 9.304452 7.564462 7.249337 1.377683 6.863679 25 C 10.632736 8.976961 8.576166 2.459519 5.388706 26 C 11.809123 10.034563 9.738484 3.740807 4.831560 27 C 13.044713 11.337145 10.974268 4.879435 3.508943 28 C 13.219844 11.685833 11.179295 5.072689 2.596043 29 C 12.190248 10.801961 10.192239 4.226142 3.509797 30 C 10.861613 9.427695 8.851499 2.840423 4.833351 31 C 14.582155 13.094844 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182818 33 H 2.152160 3.226364 2.129239 7.331997 14.510169 34 H 5.894992 4.214733 4.477259 4.116581 11.220718 35 H 7.441436 6.893998 6.567410 5.477807 10.938742 36 H 6.024827 4.877574 4.033136 2.565617 9.716581 37 H 10.052836 8.029281 8.069306 3.351046 7.730371 38 H 11.846876 9.943950 9.783193 4.094969 5.635285 39 H 13.955642 12.176030 11.877789 5.845013 3.487529 40 H 12.512568 11.281428 10.571938 4.860837 3.489038 41 H 10.084627 8.801810 8.125694 2.466592 5.652096 42 H 3.931538 3.305283 2.069538 4.941991 12.125104 43 H 4.147166 2.791326 2.085828 5.110486 12.428357 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647909 4.124064 2.680293 1.557453 0.000000 16 C 5.049917 5.058956 3.892550 2.586948 1.483312 17 C 5.760112 5.748443 4.984270 3.820740 2.455872 18 C 6.313655 5.870166 5.296402 4.363825 2.818296 19 C 5.746449 4.919451 4.477552 3.860361 2.418093 20 C 4.810180 3.856829 3.151130 2.664018 1.473462 21 C 5.480400 4.792416 2.596563 1.471149 1.575846 22 C 6.615746 6.176487 3.879456 2.616818 2.673011 23 C 8.507637 8.405157 6.081001 4.784747 4.870117 24 C 8.801965 8.378536 6.031584 4.829488 4.729148 25 C 10.202452 9.648817 7.308518 6.184284 5.972971 26 C 11.285511 10.869166 8.485105 7.328248 7.194299 27 C 12.578949 12.061825 9.689604 8.579903 8.373463 28 C 12.890048 12.166687 9.868003 8.845865 8.517314 29 C 11.964000 11.098966 8.885341 7.933999 7.524296 30 C 10.598088 9.794284 7.557687 6.563157 6.189227 31 C 14.290105 13.506020 11.229958 10.244080 9.880328 32 H 1.080290 3.136232 4.463325 4.878592 5.415060 33 H 3.151653 1.080343 2.873779 4.066944 4.436007 34 H 5.147545 5.493076 4.171405 2.767514 2.225507 35 H 7.380585 6.918967 6.322497 5.350972 3.796151 36 H 5.950127 4.885927 2.759038 2.183465 2.210291 37 H 9.279434 9.328200 7.024295 5.724354 5.842019 38 H 11.210370 10.981391 8.581490 7.379698 7.365469 39 H 13.431310 13.001468 10.604253 9.474263 9.314103 40 H 12.396164 11.381498 9.273434 8.418415 7.926517 41 H 9.922813 8.983632 6.847469 5.938801 5.480183 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730668 4.053868 3.626884 2.650190 22 C 3.092064 4.135613 4.650923 4.581427 3.877635 23 C 4.717875 5.570415 6.309121 6.613156 6.136978 24 C 4.832090 5.572796 6.002662 6.183078 5.778280 25 C 6.092429 6.659721 6.901221 7.105757 6.848089 26 C 7.170095 7.726144 8.081717 8.394984 8.155450 27 C 8.378353 8.831594 9.054303 9.368295 9.219868 28 C 8.653536 9.007916 9.004735 9.229062 9.165639 29 C 7.795572 8.123157 7.972086 8.082846 8.033435 30 C 6.481395 6.907570 6.852185 6.937601 6.791340 31 C 10.020890 10.304081 10.217814 10.446473 10.450547 32 H 5.575793 6.209429 6.889936 6.476514 5.649845 33 H 5.543320 6.148773 6.025343 4.906024 3.891005 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695238 2.727878 37 H 5.536809 6.331525 7.160075 7.571318 7.140293 38 H 7.223356 7.854069 8.393060 8.769646 8.466649 39 H 9.243783 9.698679 9.993619 10.365049 10.216822 40 H 8.290521 8.529885 8.197602 8.226364 8.252831 41 H 5.926686 6.327105 6.120583 6.070895 5.926308 42 H 4.311573 5.250154 5.265746 4.247093 2.947450 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332215 9.053353 9.470005 10.900777 33 H 5.003434 6.454744 8.788989 8.599174 9.773284 34 H 2.963985 3.065764 4.268613 4.684820 6.032769 35 H 4.862157 5.264425 6.676028 6.282087 6.995334 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292938 4.840252 2.722843 2.734354 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199402 7.343637 43 H 3.082648 4.110009 6.087920 6.127008 7.400643 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627516 12.754995 11.378661 33 H 11.051226 12.174172 12.159941 11.019237 9.770181 34 H 6.964213 8.243514 8.690995 7.976434 6.645865 35 H 8.124504 8.980952 8.850554 7.836071 6.842623 36 H 6.262160 7.326720 7.310496 6.225609 4.935245 37 H 2.912492 4.246261 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602008 9.716920 9.742156 8.658645 7.391388 43 H 8.490027 9.705104 9.958712 9.056268 7.743259 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088245 5.542234 6.116187 0.000000 35 H 9.977908 7.926797 7.016505 4.185971 0.000000 36 H 8.629793 6.874842 4.862092 3.974842 5.106804 37 H 6.624619 9.746139 9.766714 4.959507 7.468622 38 H 4.587105 11.773282 11.261071 6.856927 8.500035 39 H 2.673357 14.056239 13.152370 9.028197 9.903583 40 H 2.673816 13.231939 11.204434 8.591808 7.996065 41 H 4.601125 10.751190 8.889208 6.242742 6.149378 42 H 11.050373 5.193886 2.567922 4.796738 6.233324 43 H 11.319846 4.805308 3.522064 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611045 2.251684 0.000000 39 H 8.325659 4.699123 2.460952 0.000000 40 H 6.548768 6.332367 4.958549 4.300514 0.000000 41 H 4.133214 4.785241 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829332 10.683390 8.927330 43 H 3.234453 6.967946 8.516892 10.571793 9.498285 41 42 43 41 H 0.000000 42 H 6.577003 0.000000 43 H 7.120498 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267955 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484992440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000007 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2083 269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3335 363. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000000197 -0.000000830 2 9 -0.000000387 0.000000616 0.000000404 3 9 -0.000000614 0.000001433 0.000000616 4 8 0.000000122 0.000000906 -0.000000795 5 1 0.000000106 0.000001270 -0.000000941 6 7 -0.000000516 0.000002706 -0.000000265 7 7 -0.000000167 0.000001972 -0.000000774 8 7 -0.000000209 0.000001878 -0.000000405 9 7 0.000000155 -0.000000632 -0.000000014 10 7 0.000000398 -0.000003604 0.000000905 11 6 -0.000000249 0.000002573 -0.000000750 12 6 -0.000000430 0.000002372 -0.000000207 13 6 -0.000000136 0.000001340 -0.000000338 14 6 -0.000000050 0.000000996 -0.000000345 15 6 -0.000000349 0.000000744 0.000000068 16 6 -0.000000121 0.000000671 0.000000084 17 6 -0.000000283 0.000000670 0.000000511 18 6 -0.000000638 0.000000682 0.000000973 19 6 -0.000000555 0.000000993 0.000001022 20 6 -0.000000462 0.000000992 0.000000620 21 6 -0.000000078 0.000000358 -0.000000032 22 6 0.000000168 -0.000000161 -0.000000292 23 6 0.000000492 -0.000000913 -0.000000655 24 6 0.000000322 -0.000001026 -0.000000222 25 6 0.000000370 -0.000001608 -0.000000002 26 6 0.000000550 -0.000002058 -0.000000232 27 6 0.000000593 -0.000002479 -0.000000009 28 6 0.000000376 -0.000002612 0.000000526 29 6 0.000000153 -0.000002267 0.000000807 30 6 0.000000189 -0.000001664 0.000000511 31 6 0.000000497 -0.000003272 0.000000516 32 1 -0.000000229 0.000002789 -0.000000896 33 1 -0.000000584 0.000002286 0.000000129 34 1 0.000000005 0.000000677 -0.000000314 35 1 -0.000000676 0.000000483 0.000001319 36 1 -0.000000156 0.000000326 0.000000152 37 1 0.000000645 -0.000001214 -0.000000908 38 1 0.000000703 -0.000002047 -0.000000641 39 1 0.000000738 -0.000002951 -0.000000236 40 1 0.000000051 -0.000002257 0.000001073 41 1 0.000000025 -0.000001317 0.000000673 42 1 -0.000000256 0.000001282 -0.000000057 43 1 0.000000037 0.000001264 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003604 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000036 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -2.86D-11 DEPred=-5.54D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.58440093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64995 0.35005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.020565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606815 5.318283 7.278270 2 9 0 -1.117586 7.949367 3.829996 3 9 0 3.886694 9.618562 3.858107 4 8 0 3.104091 5.630775 4.900760 5 1 0 3.259501 5.388348 3.966188 6 7 0 5.281258 7.428698 0.957495 7 7 0 4.376843 6.028872 2.470988 8 7 0 4.959890 7.077844 3.090275 9 7 0 2.045524 7.545528 8.477220 10 7 0 -0.362055 9.394109 15.463724 11 6 0 4.592476 6.285989 1.193338 12 6 0 5.490412 7.901361 2.173733 13 6 0 4.932933 7.176721 4.541281 14 6 0 3.528683 6.933777 5.059555 15 6 0 2.414497 8.012839 4.918584 16 6 0 1.056032 7.523331 4.579223 17 6 0 0.112343 8.380437 4.146402 18 6 0 0.347007 9.811569 4.260671 19 6 0 1.636145 10.187596 4.203199 20 6 0 2.660897 9.352328 4.356314 21 6 0 3.059339 7.586276 6.291724 22 6 0 2.276061 6.926766 7.357081 23 6 0 0.975913 5.536122 8.857413 24 6 0 1.308877 6.770030 9.345532 25 6 0 0.949583 7.317671 10.667249 26 6 0 0.334622 6.521068 11.642174 27 6 0 -0.006396 7.050530 12.876480 28 6 0 0.270972 8.394678 13.152911 29 6 0 0.890073 9.199492 12.190656 30 6 0 1.225445 8.659662 10.957981 31 6 0 -0.079682 8.948465 14.433023 32 1 0 4.240174 5.626619 0.413505 33 1 0 6.002617 8.815467 2.436786 34 1 0 0.824403 6.471845 4.695381 35 1 0 -0.477018 10.448594 4.576531 36 1 0 3.686041 8.378501 6.689135 37 1 0 0.399292 4.753541 9.328243 38 1 0 0.125911 5.475450 11.443470 39 1 0 -0.481458 6.430883 13.628541 40 1 0 1.103145 10.239265 12.412120 41 1 0 1.704700 9.273134 10.204440 42 1 0 5.314113 8.155709 4.821090 43 1 0 5.575873 6.399900 4.964210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122065 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702184 5.073091 4.277822 0.977930 0.000000 6 N 7.609703 7.033318 3.892796 4.849941 4.159659 7 N 5.593564 5.976952 3.879461 2.771674 1.973411 8 N 5.646102 6.184048 2.862963 2.969151 2.552047 9 N 2.567210 5.636048 5.387354 4.192601 5.145539 10 N 9.353633 11.747413 12.360930 11.736824 12.702563 11 C 6.846679 6.505659 4.324946 4.048404 3.204884 12 C 6.914544 6.812573 2.890987 4.276303 3.808556 13 C 4.691264 6.140984 2.742978 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479938 2.917026 16 C 3.528520 2.338260 3.594809 2.807081 3.128776 17 C 4.628048 1.341141 3.982686 4.132826 4.346225 18 C 5.557214 2.407968 3.567730 5.048788 5.304170 19 C 5.759091 3.568191 2.346883 4.837983 5.071907 20 C 5.091408 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276765 2.400160 3.206099 22 C 1.743937 5.000288 4.699225 2.898057 3.851238 23 C 1.714405 5.956627 7.080397 4.493684 5.400064 24 C 2.543601 6.140007 6.698590 4.927138 5.886536 25 C 3.989321 7.170792 7.764350 6.382783 7.345899 26 C 4.702002 8.073355 9.099636 7.342291 8.292088 27 C 6.078083 9.158685 10.152930 8.677727 9.634430 28 C 6.764620 9.436267 10.048120 9.152252 10.117569 29 C 6.301511 8.688737 8.864916 8.413097 9.369145 30 C 4.985031 7.536742 7.642640 7.028043 7.982734 31 C 8.198353 10.700450 11.314151 10.583360 11.548992 32 H 7.358984 6.765587 5.284491 4.628841 3.693244 33 H 7.415749 7.306741 2.672498 4.961339 4.648538 34 H 2.934994 2.589070 4.469953 2.438556 2.763221 35 H 6.161318 2.685848 4.499675 6.011726 6.319825 36 H 3.746357 5.606574 3.097214 3.329707 4.066619 37 H 2.445289 6.537961 8.108809 5.261946 6.110271 38 H 4.423423 8.101328 9.425847 7.190322 8.107818 39 H 6.776777 9.935891 11.167069 9.469450 10.413583 40 H 7.129247 9.155770 9.016904 9.036730 9.975722 41 H 4.920660 7.095857 6.719848 6.584382 7.511641 42 H 5.275678 6.510883 2.259380 3.356463 3.551138 43 H 4.719977 6.963453 3.799548 2.589457 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618922 6.142592 0.000000 10 N 15.688865 14.233523 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422441 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431647 1.454621 4.895382 12.339103 14 C 4.488135 2.870350 2.438682 3.775505 11.377074 15 C 4.924405 3.711826 3.270467 3.608104 10.991685 16 C 5.565825 4.207832 4.201849 4.021688 11.134772 17 C 6.147570 5.150032 5.129411 4.815625 11.372527 18 C 6.398116 5.809591 5.488330 5.079290 11.233229 19 C 5.606511 5.273231 4.685769 5.041366 11.463937 20 C 4.703043 4.188590 3.472966 4.541484 11.511496 21 C 5.780636 4.331206 3.757641 2.409539 9.954887 22 C 7.087866 5.393830 5.042955 1.300279 8.874970 23 C 9.193832 7.252279 7.176967 2.307884 7.766438 24 C 9.304451 7.564462 7.249336 1.377683 6.863678 25 C 10.632735 8.976961 8.576166 2.459519 5.388706 26 C 11.809122 10.034563 9.738484 3.740807 4.831560 27 C 13.044712 11.337145 10.974268 4.879435 3.508943 28 C 13.219843 11.685833 11.179295 5.072689 2.596043 29 C 12.190247 10.801961 10.192239 4.226142 3.509797 30 C 10.861612 9.427695 8.851498 2.840423 4.833351 31 C 14.582154 13.094844 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182818 33 H 2.152160 3.226364 2.129239 7.331996 14.510168 34 H 5.894991 4.214734 4.477259 4.116581 11.220718 35 H 7.441434 6.894000 6.567410 5.477809 10.938744 36 H 6.024827 4.877574 4.033137 2.565617 9.716581 37 H 10.052834 8.029280 8.069305 3.351046 7.730371 38 H 11.846875 9.943950 9.783194 4.094969 5.635285 39 H 13.955642 12.176030 11.877789 5.845013 3.487529 40 H 12.512568 11.281428 10.571937 4.860837 3.489038 41 H 10.084627 8.801810 8.125693 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125105 43 H 4.147166 2.791325 2.085828 5.110485 12.428357 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621128 1.516426 0.000000 15 C 4.647909 4.124062 2.680293 1.557453 0.000000 16 C 5.049918 5.058954 3.892550 2.586948 1.483312 17 C 5.760112 5.748440 4.984270 3.820740 2.455872 18 C 6.313656 5.870164 5.296403 4.363825 2.818296 19 C 5.746450 4.919449 4.477553 3.860361 2.418093 20 C 4.810181 3.856828 3.151130 2.664018 1.473462 21 C 5.480400 4.792415 2.596563 1.471149 1.575846 22 C 6.615746 6.176486 3.879455 2.616818 2.673011 23 C 8.507636 8.405156 6.081001 4.784747 4.870116 24 C 8.801964 8.378535 6.031584 4.829487 4.729148 25 C 10.202452 9.648816 7.308518 6.184284 5.972972 26 C 11.285510 10.869165 8.485106 7.328249 7.194298 27 C 12.578949 12.061825 9.689605 8.579903 8.373463 28 C 12.890048 12.166687 9.868002 8.845865 8.517315 29 C 11.964000 11.098965 8.885340 7.933999 7.524298 30 C 10.598088 9.794283 7.557686 6.563156 6.189228 31 C 14.290105 13.506020 11.229958 10.244080 9.880328 32 H 1.080290 3.136232 4.463325 4.878592 5.415061 33 H 3.151653 1.080343 2.873779 4.066942 4.436004 34 H 5.147545 5.493074 4.171405 2.767514 2.225507 35 H 7.380586 6.918964 6.322497 5.350972 3.796151 36 H 5.950127 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328199 7.024294 5.724353 5.842018 38 H 11.210369 10.981391 8.581491 7.379698 7.365467 39 H 13.431309 13.001468 10.604254 9.474263 9.314102 40 H 12.396164 11.381497 9.273433 8.418415 7.926519 41 H 9.922814 8.983631 6.847467 5.938800 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898656 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730668 4.053868 3.626884 2.650190 22 C 3.092064 4.135613 4.650923 4.581428 3.877635 23 C 4.717874 5.570414 6.309121 6.613156 6.136978 24 C 4.832090 5.572796 6.002663 6.183078 5.778280 25 C 6.092430 6.659722 6.901222 7.105758 6.848090 26 C 7.170094 7.726141 8.081716 8.394983 8.155449 27 C 8.378352 8.831592 9.054302 9.368294 9.219868 28 C 8.653537 9.007917 9.004737 9.229063 9.165640 29 C 7.795575 8.123161 7.972090 8.082849 8.033436 30 C 6.481397 6.907574 6.852190 6.937604 6.791342 31 C 10.020890 10.304082 10.217815 10.446474 10.450548 32 H 5.575794 6.209430 6.889938 6.476516 5.649846 33 H 5.543316 6.148769 6.025338 4.906019 3.891002 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695237 2.727877 37 H 5.536808 6.331524 7.160074 7.571317 7.140293 38 H 7.223353 7.854065 8.393056 8.769644 8.466647 39 H 9.243781 9.698676 9.993616 10.365048 10.216821 40 H 8.290525 8.529890 8.197608 8.226369 8.252834 41 H 5.926690 6.327111 6.120590 6.070901 5.926311 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332214 9.053352 9.470005 10.900776 33 H 5.003432 6.454743 8.788988 8.599172 9.773283 34 H 2.963985 3.065764 4.268612 4.684819 6.032769 35 H 4.862157 5.264425 6.676028 6.282088 6.995335 36 H 1.085500 2.131134 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199403 7.343637 43 H 3.082648 4.110009 6.087920 6.127007 7.400643 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922096 13.243362 13.627516 12.754995 11.378661 33 H 11.051226 12.174171 12.159940 11.019236 9.770180 34 H 6.964211 8.243512 8.690995 7.976436 6.645866 35 H 8.124502 8.980951 8.850556 7.836076 6.842629 36 H 6.262161 7.326721 7.310497 6.225608 4.935244 37 H 2.912492 4.246261 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716921 9.742157 8.658644 7.391387 43 H 8.490028 9.705105 9.958711 9.056266 7.743257 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450715 4.167569 0.000000 34 H 10.088245 5.542234 6.116185 0.000000 35 H 9.977910 7.926799 7.016501 4.185971 0.000000 36 H 8.629793 6.874842 4.862091 3.974842 5.106804 37 H 6.624620 9.746138 9.766712 4.959506 7.468622 38 H 4.587105 11.773281 11.261072 6.856923 8.500031 39 H 2.673357 14.056238 13.152370 9.028195 9.903580 40 H 2.673816 13.231940 11.204433 8.591811 7.996073 41 H 4.601125 10.751191 8.889206 6.242746 6.149387 42 H 11.050373 5.193886 2.567922 4.796738 6.233324 43 H 11.319845 4.805307 3.522065 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611046 2.251682 0.000000 39 H 8.325660 4.699123 2.460952 0.000000 40 H 6.548767 6.332367 4.958548 4.300514 0.000000 41 H 4.133213 4.785241 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829334 10.683392 8.927328 43 H 3.234453 6.967946 8.516895 10.571795 9.498283 41 42 43 41 H 0.000000 42 H 6.577002 0.000000 43 H 7.120495 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267955 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485580705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2173 366. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000000190 -0.000000792 2 9 -0.000000330 0.000000637 0.000000407 3 9 -0.000000609 0.000001425 0.000000623 4 8 0.000000158 0.000000895 -0.000000820 5 1 0.000000094 0.000001292 -0.000000919 6 7 -0.000000460 0.000002711 -0.000000347 7 7 -0.000000170 0.000002079 -0.000000771 8 7 -0.000000250 0.000001853 -0.000000431 9 7 0.000000158 -0.000000580 -0.000000074 10 7 0.000000419 -0.000003597 0.000000920 11 6 -0.000000288 0.000002563 -0.000000715 12 6 -0.000000407 0.000002291 -0.000000138 13 6 -0.000000130 0.000001329 -0.000000378 14 6 -0.000000037 0.000000942 -0.000000355 15 6 -0.000000269 0.000000777 0.000000121 16 6 -0.000000161 0.000000707 0.000000059 17 6 -0.000000341 0.000000682 0.000000483 18 6 -0.000000645 0.000000686 0.000000999 19 6 -0.000000607 0.000000980 0.000001026 20 6 -0.000000451 0.000000986 0.000000621 21 6 -0.000000077 0.000000371 -0.000000045 22 6 0.000000170 -0.000000168 -0.000000280 23 6 0.000000490 -0.000000968 -0.000000683 24 6 0.000000333 -0.000001075 -0.000000215 25 6 0.000000371 -0.000001607 -0.000000005 26 6 0.000000550 -0.000002118 -0.000000159 27 6 0.000000645 -0.000002417 0.000000038 28 6 0.000000369 -0.000002601 0.000000559 29 6 0.000000072 -0.000002281 0.000000846 30 6 0.000000163 -0.000001580 0.000000518 31 6 0.000000494 -0.000003320 0.000000416 32 1 -0.000000242 0.000002786 -0.000000910 33 1 -0.000000559 0.000002292 0.000000136 34 1 -0.000000006 0.000000648 -0.000000316 35 1 -0.000000654 0.000000462 0.000001306 36 1 -0.000000157 0.000000320 0.000000158 37 1 0.000000652 -0.000001200 -0.000000907 38 1 0.000000742 -0.000002049 -0.000000632 39 1 0.000000782 -0.000002962 -0.000000243 40 1 0.000000024 -0.000002260 0.000001044 41 1 -0.000000002 -0.000001309 0.000000645 42 1 -0.000000269 0.000001284 -0.000000053 43 1 0.000000028 0.000001285 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000044 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.46D-11 DEPred=-2.02D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.57842117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708471D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 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2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 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-0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.008950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606825 5.318275 7.278274 2 9 0 -1.117585 7.949377 3.830013 3 9 0 3.886700 9.618556 3.858108 4 8 0 3.104089 5.630769 4.900757 5 1 0 3.259488 5.388349 3.966182 6 7 0 5.281261 7.428702 0.957492 7 7 0 4.376821 6.028885 2.470977 8 7 0 4.959886 7.077843 3.090270 9 7 0 2.045528 7.545523 8.477220 10 7 0 -0.362074 9.394120 15.463711 11 6 0 4.592458 6.286005 1.193329 12 6 0 5.490424 7.901355 2.173732 13 6 0 4.932934 7.176713 4.541277 14 6 0 3.528685 6.933770 5.059554 15 6 0 2.414502 8.012837 4.918588 16 6 0 1.056034 7.523333 4.579230 17 6 0 0.112346 8.380443 4.146415 18 6 0 0.347015 9.811574 4.260688 19 6 0 1.636155 10.187597 4.203211 20 6 0 2.660905 9.352325 4.356319 21 6 0 3.059347 7.586268 6.291725 22 6 0 2.276068 6.926759 7.357082 23 6 0 0.975923 5.536115 8.857417 24 6 0 1.308883 6.770025 9.345533 25 6 0 0.949584 7.317669 10.667248 26 6 0 0.334640 6.521063 11.642180 27 6 0 -0.006385 7.050529 12.876484 28 6 0 0.270961 8.394684 13.152903 29 6 0 0.890047 9.199501 12.190642 30 6 0 1.225425 8.659667 10.957970 31 6 0 -0.079698 8.948474 14.433012 32 1 0 4.240143 5.626646 0.413492 33 1 0 6.002646 8.815450 2.436791 34 1 0 0.824402 6.471848 4.695388 35 1 0 -0.477007 10.448601 4.576553 36 1 0 3.686052 8.378490 6.689137 37 1 0 0.399302 4.753535 9.328249 38 1 0 0.125946 5.475440 11.443485 39 1 0 -0.481434 6.430879 13.628550 40 1 0 1.103101 10.239279 12.412097 41 1 0 1.704668 9.273142 10.204422 42 1 0 5.314117 8.155699 4.821089 43 1 0 5.575873 6.399888 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948763 5.275397 0.000000 4 O 2.827020 4.934062 4.195478 0.000000 5 H 3.702184 5.073084 4.277818 0.977930 0.000000 6 N 7.609710 7.033329 3.892793 4.849946 4.159666 7 N 5.593564 5.976936 3.879445 2.771673 1.973412 8 N 5.646103 6.184048 2.862957 2.969153 2.552051 9 N 2.567210 5.636037 5.387353 4.192603 5.145538 10 N 9.353633 11.747383 12.360925 11.736826 12.702563 11 C 6.846683 6.505652 4.324932 4.048407 3.204888 12 C 6.914550 6.812589 2.890992 4.276309 3.808562 13 C 4.691264 6.140984 2.742977 2.421537 2.515830 14 C 3.350537 4.912338 2.963059 1.379605 1.912134 15 C 3.671665 3.696575 2.422874 2.479938 2.917022 16 C 3.528525 2.338260 3.594808 2.807082 3.128769 17 C 4.628054 1.341141 3.982686 4.132827 4.346218 18 C 5.557219 2.407968 3.567730 5.048789 5.304164 19 C 5.759095 3.568191 2.346883 4.837984 5.071901 20 C 5.091411 4.064757 1.349692 3.787189 4.027855 21 C 2.868256 4.861958 3.276766 2.400160 3.206097 22 C 1.743937 5.000285 4.699226 2.898058 3.851237 23 C 1.714405 5.956627 7.080398 4.493686 5.400064 24 C 2.543601 6.139998 6.698589 4.927139 5.886536 25 C 3.989322 7.170776 7.764349 6.382785 7.345899 26 C 4.702002 8.073351 9.099636 7.342293 8.292089 27 C 6.078083 9.158675 10.152929 8.677729 9.634430 28 C 6.764620 9.436241 10.048117 9.152254 10.117569 29 C 6.301511 8.688700 8.864911 8.413100 9.369145 30 C 4.985030 7.536708 7.642636 7.028046 7.982734 31 C 8.198352 10.700420 11.314147 10.583362 11.548991 32 H 7.358988 6.765571 5.284473 4.628843 3.693247 33 H 7.415756 7.306767 2.672517 4.961345 4.648545 34 H 2.934999 2.589070 4.469952 2.438557 2.763214 35 H 6.161323 2.685848 4.499675 6.011727 6.319818 36 H 3.746356 5.606573 3.097216 3.329707 4.066618 37 H 2.445289 6.537962 8.108811 5.261948 6.110272 38 H 4.423424 8.101338 9.425848 7.190323 8.107819 39 H 6.776777 9.935887 11.167068 9.469452 10.413584 40 H 7.129246 9.155723 9.016897 9.036733 9.975721 41 H 4.920659 7.095813 6.719842 6.584385 7.511640 42 H 5.275676 6.510883 2.259381 3.356462 3.551140 43 H 4.719976 6.963453 3.799548 2.589456 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350482 0.000000 9 N 8.187181 6.618918 6.142592 0.000000 10 N 15.688865 14.233519 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192210 14.598069 13 C 3.609480 2.431648 1.454621 4.895384 12.339108 14 C 4.488139 2.870345 2.438682 3.775505 11.377074 15 C 4.924409 3.711814 3.270465 3.608100 10.991676 16 C 5.565832 4.207818 4.201848 4.021680 11.134756 17 C 6.147578 5.150016 5.129410 4.815615 11.372502 18 C 6.398121 5.809573 5.488327 5.079279 11.233201 19 C 5.606513 5.273213 4.685765 5.041359 11.463917 20 C 4.703044 4.188573 3.472962 4.541480 11.511485 21 C 5.780638 4.331201 3.757641 2.409538 9.954887 22 C 7.087869 5.393827 5.042955 1.300279 8.874970 23 C 9.193838 7.252279 7.176969 2.307884 7.766438 24 C 9.304455 7.564460 7.249337 1.377683 6.863678 25 C 10.632738 8.976958 8.576167 2.459519 5.388706 26 C 11.809125 10.034562 9.738484 3.740806 4.831559 27 C 13.044715 11.337143 10.974269 4.879435 3.508943 28 C 13.219844 11.685831 11.179297 5.072689 2.596043 29 C 12.190248 10.801957 10.192242 4.226142 3.509796 30 C 10.861613 9.427691 8.851501 2.840424 4.833351 31 C 14.582155 13.094841 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182811 33 H 2.152160 3.226364 2.129239 7.332004 14.510175 34 H 5.895000 4.214724 4.477260 4.116574 11.220704 35 H 7.441440 6.893982 6.567408 5.477796 10.938709 36 H 6.024827 4.877569 4.033135 2.565618 9.716583 37 H 10.052841 8.029281 8.069307 3.351046 7.730370 38 H 11.846879 9.943949 9.783193 4.094968 5.635285 39 H 13.955645 12.176029 11.877789 5.845012 3.487529 40 H 12.512567 11.281424 10.571940 4.860838 3.489037 41 H 10.084627 8.801806 8.125697 2.466593 5.652095 42 H 3.931538 3.305282 2.069538 4.941992 12.125108 43 H 4.147164 2.791332 2.085828 5.110491 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061884 3.621133 1.516426 0.000000 15 C 4.647902 4.124071 2.680292 1.557453 0.000000 16 C 5.049911 5.058966 3.892549 2.586948 1.483312 17 C 5.760103 5.748454 4.984270 3.820740 2.455872 18 C 6.313644 5.870177 5.296402 4.363825 2.818296 19 C 5.746437 4.919459 4.477552 3.860361 2.418093 20 C 4.810169 3.856836 3.151129 2.664018 1.473462 21 C 5.480397 4.792419 2.596562 1.471149 1.575846 22 C 6.615745 6.176491 3.879456 2.616818 2.673010 23 C 8.507638 8.405161 6.081001 4.784747 4.870117 24 C 8.801964 8.378539 6.031585 4.829488 4.729145 25 C 10.202451 9.648820 7.308521 6.184285 5.972967 26 C 11.285511 10.869169 8.485106 7.328249 7.194297 27 C 12.578949 12.061828 9.689606 8.579904 8.373460 28 C 12.890046 12.166691 9.868007 8.845866 8.517307 29 C 11.963995 11.098970 8.885347 7.934001 7.524287 30 C 10.598084 9.794288 7.557694 6.563158 6.189218 31 C 14.290101 13.506023 11.229962 10.244081 9.880320 32 H 1.080290 3.136232 4.463325 4.878590 5.415050 33 H 3.151653 1.080343 2.873778 4.066950 4.436021 34 H 5.147543 5.493086 4.171405 2.767514 2.225507 35 H 7.380574 6.918977 6.322496 5.350972 3.796151 36 H 5.950123 4.885928 2.759038 2.183465 2.210290 37 H 9.279436 9.328205 7.024295 5.724354 5.842019 38 H 11.210371 10.981393 8.581488 7.379697 7.365470 39 H 13.431310 13.001471 10.604253 9.474263 9.314101 40 H 12.396158 11.381503 9.273443 8.418417 7.926506 41 H 9.922808 8.983637 6.847477 5.938802 5.480171 42 H 4.144537 2.665384 1.087203 2.176636 2.904769 43 H 3.898660 3.169924 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092062 4.135610 4.650921 4.581426 3.877635 23 C 4.717874 5.570413 6.309120 6.613156 6.136979 24 C 4.832085 5.572788 6.002654 6.183072 5.778277 25 C 6.092421 6.659708 6.901208 7.105747 6.848085 26 C 7.170092 7.726138 8.081711 8.394980 8.155447 27 C 8.378346 8.831583 9.054292 9.368287 9.219864 28 C 8.653523 9.007896 9.004713 9.229046 9.165631 29 C 7.795554 8.123130 7.972056 8.082825 8.033424 30 C 6.481378 6.907545 6.852159 6.937582 6.791330 31 C 10.020875 10.304058 10.217789 10.446455 10.450538 32 H 5.575782 6.209414 6.889919 6.476496 5.649829 33 H 5.543337 6.148795 6.025365 4.906045 3.891023 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727878 37 H 5.536809 6.331525 7.160075 7.571318 7.140294 38 H 7.223359 7.854072 8.393063 8.769648 8.466650 39 H 9.243779 9.698673 9.993612 10.365044 10.216819 40 H 8.290499 8.529851 8.197565 8.226337 8.252817 41 H 5.926664 6.327072 6.120548 6.070870 5.926294 42 H 4.311573 5.250154 5.265746 4.247092 2.947450 43 H 4.673251 5.868687 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401154 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953600 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831181 7.726950 6.621615 5.705808 4.230830 32 H 6.307775 7.332212 9.053354 9.470003 10.900773 33 H 5.003440 6.454751 8.788995 8.599180 9.773290 34 H 2.963984 3.065762 4.268612 4.684814 6.032761 35 H 4.862156 5.264422 6.676026 6.282077 6.995317 36 H 1.085500 2.131133 4.486127 3.910822 4.943578 37 H 4.931602 3.482908 1.080095 2.212209 2.944574 38 H 6.292937 4.840251 2.722845 2.734354 2.162113 39 H 8.228065 6.868844 5.068353 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038671 2.675805 2.146680 42 H 2.751548 4.143827 6.478742 6.199402 7.343638 43 H 3.082649 4.110011 6.087921 6.127012 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415631 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627511 12.754987 11.378654 33 H 11.051231 12.174177 12.159947 11.019245 9.770189 34 H 6.964210 8.243507 8.690982 7.976417 6.645849 35 H 8.124495 8.980937 8.850527 7.836034 6.842590 36 H 6.262159 7.326720 7.310498 6.225613 4.935249 37 H 2.912493 4.246262 5.282274 5.310437 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602007 9.716920 9.742159 8.658651 7.391393 43 H 8.490031 9.705110 9.958722 9.056282 7.743272 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088231 5.542227 6.116203 0.000000 35 H 9.977877 7.926779 7.016528 4.185971 0.000000 36 H 8.629795 6.874837 4.862097 3.974841 5.106802 37 H 6.624618 9.746141 9.766720 4.959507 7.468622 38 H 4.587105 11.773284 11.261074 6.856930 8.500037 39 H 2.673356 14.056239 13.152374 9.028194 9.903574 40 H 2.673816 13.231929 11.204443 8.591788 7.996018 41 H 4.601124 10.751181 8.889218 6.242722 6.149335 42 H 11.050376 5.193885 2.567921 4.796738 6.233323 43 H 11.319857 4.805313 3.522055 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611042 2.251687 0.000000 39 H 8.325658 4.699125 2.460952 0.000000 40 H 6.548774 6.332365 4.958548 4.300514 0.000000 41 H 4.133221 4.785239 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829328 10.683388 8.927338 43 H 3.234454 6.967947 8.516891 10.571796 9.498303 41 42 43 41 H 0.000000 42 H 6.577012 0.000000 43 H 7.120515 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489276184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000002 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2462 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3334 326. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000498 -0.000000258 -0.000000836 2 9 -0.000000480 0.000000594 0.000000374 3 9 -0.000000596 0.000001443 0.000000605 4 8 0.000000045 0.000000937 -0.000000778 5 1 0.000000145 0.000001228 -0.000000978 6 7 -0.000000561 0.000002626 -0.000000147 7 7 -0.000000261 0.000001984 -0.000000885 8 7 -0.000000015 0.000001930 -0.000000260 9 7 0.000000091 -0.000000704 0.000000124 10 7 0.000000382 -0.000003627 0.000000864 11 6 -0.000000194 0.000002466 -0.000000836 12 6 -0.000000518 0.000002487 -0.000000260 13 6 -0.000000157 0.000001338 -0.000000333 14 6 -0.000000027 0.000001121 -0.000000384 15 6 -0.000000468 0.000000575 0.000000009 16 6 -0.000000134 0.000000699 0.000000111 17 6 -0.000000133 0.000000635 0.000000556 18 6 -0.000000568 0.000000708 0.000000954 19 6 -0.000000639 0.000000980 0.000001003 20 6 -0.000000409 0.000001095 0.000000663 21 6 -0.000000031 0.000000354 -0.000000019 22 6 0.000000100 -0.000000125 -0.000000292 23 6 0.000000431 -0.000000791 -0.000000628 24 6 0.000000382 -0.000000977 -0.000000209 25 6 0.000000359 -0.000001635 -0.000000012 26 6 0.000000635 -0.000001994 -0.000000380 27 6 0.000000567 -0.000002711 -0.000000095 28 6 0.000000381 -0.000002642 0.000000465 29 6 0.000000264 -0.000002167 0.000000614 30 6 0.000000157 -0.000001808 0.000000425 31 6 0.000000458 -0.000003111 0.000000887 32 1 -0.000000232 0.000002783 -0.000000911 33 1 -0.000000589 0.000002287 0.000000137 34 1 0.000000004 0.000000655 -0.000000312 35 1 -0.000000689 0.000000497 0.000001317 36 1 -0.000000122 0.000000347 0.000000159 37 1 0.000000645 -0.000001211 -0.000000920 38 1 0.000000706 -0.000002037 -0.000000619 39 1 0.000000722 -0.000002962 -0.000000176 40 1 0.000000046 -0.000002211 0.000001108 41 1 0.000000012 -0.000001314 0.000000695 42 1 -0.000000230 0.000001283 -0.000000061 43 1 0.000000021 0.000001236 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000048 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 1.05D-11 DEPred=-1.01D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.59861136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A26 2.03448 -0.00000 0.00000 0.00000 0.00000 2.03448 A27 2.14689 -0.00000 0.00000 0.00000 0.00000 2.14689 A28 1.94534 0.00000 0.00000 0.00000 0.00000 1.94534 A29 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A30 2.10617 -0.00000 0.00000 -0.00000 -0.00000 2.10617 A31 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A33 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A34 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A35 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A36 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A37 2.01150 0.00000 0.00000 0.00000 0.00000 2.01150 A38 2.06742 0.00000 0.00000 -0.00000 -0.00000 2.06742 A39 2.18318 -0.00000 0.00000 -0.00000 -0.00000 2.18318 A40 2.16277 -0.00000 0.00000 -0.00000 -0.00000 2.16277 A41 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 A42 2.13298 -0.00000 0.00000 0.00000 0.00000 2.13298 A43 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A44 2.18342 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2.10027 A63 2.07624 -0.00000 0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 -0.00000 0.00000 0.00000 0.00000 2.08744 A65 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A66 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A67 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A68 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A69 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A70 2.08802 -0.00000 0.00000 0.00000 0.00000 2.08802 A71 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A72 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A73 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A74 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A75 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A76 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A77 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00950 0.00000 0.00000 0.00000 0.00000 0.00951 D2 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D3 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D4 3.12639 -0.00000 0.00000 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1.21509 D23 2.29444 -0.00000 0.00000 -0.00001 -0.00001 2.29443 D24 0.14267 -0.00000 0.00000 -0.00001 -0.00001 0.14266 D25 -1.93466 -0.00000 0.00000 -0.00001 -0.00001 -1.93467 D26 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D27 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13548 D28 -0.00325 -0.00000 0.00000 0.00000 0.00000 -0.00324 D29 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13755 D30 1.20094 -0.00000 0.00000 0.00000 0.00000 1.20094 D31 -1.30457 0.00000 0.00000 0.00000 0.00000 -1.30457 D32 -2.60805 -0.00000 0.00000 -0.00000 -0.00000 -2.60805 D33 -2.97424 -0.00000 0.00000 0.00000 0.00000 -2.97424 D34 0.80343 0.00000 0.00000 0.00000 0.00000 0.80343 D35 -0.50005 -0.00000 0.00000 0.00000 0.00000 -0.50005 D36 -0.87132 0.00000 0.00000 0.00000 0.00000 -0.87132 D37 2.90635 0.00000 0.00000 0.00000 0.00000 2.90636 D38 1.60287 -0.00000 0.00000 0.00000 0.00000 1.60287 D39 -0.04205 0.00000 0.00000 0.00000 0.00000 -0.04205 D40 -2.56143 -0.00000 0.00000 -0.00000 -0.00000 -2.56144 D41 2.45359 0.00000 0.00000 -0.00000 -0.00000 2.45359 D42 -0.06579 -0.00000 0.00000 -0.00000 -0.00000 -0.06580 D43 0.07381 -0.00000 0.00000 -0.00000 -0.00000 0.07381 D44 2.66576 0.00000 0.00000 0.00000 0.00000 2.66576 D45 -2.39257 -0.00000 0.00000 -0.00000 -0.00000 -2.39257 D46 0.19938 0.00000 0.00000 0.00000 0.00000 0.19938 D47 -2.88044 -0.00000 0.00000 -0.00000 -0.00000 -2.88044 D48 0.27584 -0.00000 0.00000 -0.00000 -0.00000 0.27584 D49 -0.29176 0.00000 0.00000 0.00000 0.00000 -0.29176 D50 2.86451 0.00000 0.00000 0.00000 0.00000 2.86451 D51 2.28490 0.00000 0.00000 -0.00000 -0.00000 2.28489 D52 -0.84202 0.00000 0.00000 -0.00000 -0.00000 -0.84202 D53 0.08207 0.00000 0.00000 0.00000 0.00000 0.08207 D54 3.07670 0.00000 0.00000 0.00000 0.00000 3.07671 D55 -2.46498 0.00000 0.00000 -0.00000 -0.00000 -2.46498 D56 0.52965 -0.00000 0.00000 -0.00000 -0.00000 0.52965 D57 1.25231 0.00000 0.00000 0.00000 0.00000 1.25231 D58 -2.03625 -0.00000 0.00000 0.00000 0.00000 -2.03624 D59 -0.19979 -0.00000 0.00000 0.00000 0.00000 -0.19979 D60 -2.55438 -0.00000 0.00000 0.00000 0.00000 -2.55438 D61 2.32393 0.00000 0.00000 -0.00000 -0.00000 2.32393 D62 -0.03066 -0.00000 0.00000 -0.00000 -0.00000 -0.03066 D63 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D64 -0.20761 0.00000 0.00000 0.00000 0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 -0.00000 -0.00000 -0.02066 D66 2.91919 0.00000 0.00000 -0.00000 -0.00000 2.91919 D67 -2.82813 -0.00000 0.00000 -0.00000 -0.00000 -2.82813 D68 0.52134 0.00000 0.00000 -0.00000 -0.00000 0.52134 D69 0.51100 -0.00000 0.00000 -0.00000 -0.00000 0.51100 D70 -2.42272 0.00000 0.00000 -0.00000 -0.00000 -2.42272 D71 -0.27566 0.00000 0.00000 -0.00000 -0.00000 -0.27566 D72 2.64233 0.00000 0.00000 -0.00000 -0.00000 2.64233 D73 2.73402 0.00000 0.00000 0.00000 0.00000 2.73402 D74 -0.25440 0.00000 0.00000 0.00000 0.00000 -0.25440 D75 -0.12951 -0.00000 0.00000 0.00001 0.00001 -0.12950 D76 2.99915 0.00000 0.00000 0.00001 0.00001 2.99916 D77 1.18853 -0.00000 0.00000 0.00001 0.00001 1.18854 D78 -1.96600 -0.00000 0.00000 0.00001 0.00001 -1.96599 D79 -2.74432 -0.00000 0.00000 0.00001 0.00001 -2.74431 D80 0.38434 -0.00000 0.00000 0.00001 0.00001 0.38435 D81 0.01034 0.00000 0.00000 0.00000 0.00000 0.01034 D82 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D84 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D85 -3.01463 -0.00000 0.00000 -0.00003 -0.00003 -3.01465 D86 0.12782 -0.00000 0.00000 -0.00003 -0.00003 0.12779 D87 0.13522 -0.00000 0.00000 -0.00003 -0.00003 0.13519 D88 -3.00552 -0.00000 0.00000 -0.00003 -0.00003 -3.00554 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D90 0.01733 -0.00000 0.00000 -0.00000 -0.00000 0.01733 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D93 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.093658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606852 5.318267 7.278282 2 9 0 -1.117586 7.949370 3.830038 3 9 0 3.886697 9.618559 3.858109 4 8 0 3.104098 5.630769 4.900758 5 1 0 3.259496 5.388348 3.966182 6 7 0 5.281238 7.428708 0.957482 7 7 0 4.376819 6.028884 2.470973 8 7 0 4.959883 7.077845 3.090262 9 7 0 2.045538 7.545521 8.477222 10 7 0 -0.362108 9.394131 15.463695 11 6 0 4.592445 6.286006 1.193324 12 6 0 5.490408 7.901362 2.173721 13 6 0 4.932939 7.176714 4.541269 14 6 0 3.528693 6.933771 5.059553 15 6 0 2.414508 8.012834 4.918593 16 6 0 1.056039 7.523329 4.579242 17 6 0 0.112347 8.380438 4.146433 18 6 0 0.347014 9.811569 4.260706 19 6 0 1.636153 10.187595 4.203223 20 6 0 2.660905 9.352325 4.356325 21 6 0 3.059359 7.586267 6.291727 22 6 0 2.276084 6.926755 7.357086 23 6 0 0.975943 5.536109 8.857422 24 6 0 1.308895 6.770022 9.345535 25 6 0 0.949588 7.317669 10.667247 26 6 0 0.334616 6.521070 11.642168 27 6 0 -0.006416 7.050539 12.876468 28 6 0 0.270950 8.394688 13.152896 29 6 0 0.890063 9.199497 12.190645 30 6 0 1.225449 8.659661 10.957976 31 6 0 -0.079720 8.948482 14.433001 32 1 0 4.240127 5.626645 0.413488 33 1 0 6.002625 8.815460 2.436776 34 1 0 0.824410 6.471843 4.695399 35 1 0 -0.477007 10.448594 4.576577 36 1 0 3.686064 8.378490 6.689137 37 1 0 0.399328 4.753525 9.328255 38 1 0 0.125904 5.475453 11.443466 39 1 0 -0.481488 6.430896 13.628526 40 1 0 1.103133 10.239271 12.412106 41 1 0 1.704712 9.273130 10.204437 42 1 0 5.314125 8.155700 4.821080 43 1 0 5.575880 6.399890 4.964189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122075 0.000000 3 F 5.948764 5.275398 0.000000 4 O 2.827017 4.934062 4.195479 0.000000 5 H 3.702182 5.073087 4.277820 0.977931 0.000000 6 N 7.609704 7.033322 3.892791 4.849943 4.159662 7 N 5.593560 5.976939 3.879449 2.771672 1.973410 8 N 5.646100 6.184048 2.862960 2.969152 2.552049 9 N 2.567209 5.636023 5.387351 4.192603 5.145538 10 N 9.353633 11.747342 12.360920 11.736827 12.702563 11 C 6.846678 6.505651 4.324935 4.048405 3.204885 12 C 6.914545 6.812582 2.890989 4.276306 3.808559 13 C 4.691261 6.140985 2.742979 2.421537 2.515829 14 C 3.350535 4.912338 2.963060 1.379605 1.912135 15 C 3.671667 3.696574 2.422874 2.479937 2.917022 16 C 3.528528 2.338260 3.594809 2.807080 3.128771 17 C 4.628057 1.341141 3.982687 4.132826 4.346221 18 C 5.557222 2.407968 3.567730 5.048788 5.304166 19 C 5.759097 3.568192 2.346883 4.837983 5.071903 20 C 5.091412 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000280 4.699226 2.898057 3.851237 23 C 1.714405 5.956617 7.080397 4.493684 5.400062 24 C 2.543601 6.139982 6.698587 4.927139 5.886536 25 C 3.989321 7.170752 7.764346 6.382784 7.345898 26 C 4.702002 8.073308 9.099632 7.342294 8.292089 27 C 6.078082 9.158630 10.152924 8.677730 9.634431 28 C 6.764620 9.436208 10.048112 9.152254 10.117569 29 C 6.301511 8.688683 8.864908 8.413098 9.369144 30 C 4.985030 7.536698 7.642634 7.028044 7.982732 31 C 8.198352 10.700383 11.314142 10.583363 11.548991 32 H 7.358983 6.765571 5.284477 4.628841 3.693245 33 H 7.415752 7.306757 2.672509 4.961343 4.648542 34 H 2.935002 2.589070 4.469953 2.438556 2.763216 35 H 6.161326 2.685848 4.499675 6.011725 6.319820 36 H 3.746356 5.606571 3.097215 3.329708 4.066619 37 H 2.445289 6.537954 8.108810 5.261945 6.110269 38 H 4.423423 8.101285 9.425844 7.190326 8.107820 39 H 6.776777 9.935832 11.167063 9.469454 10.413585 40 H 7.129247 9.155715 9.016894 9.036730 9.975719 41 H 4.920660 7.095820 6.719841 6.584381 7.511638 42 H 5.275675 6.510886 2.259384 3.356463 3.551139 43 H 4.719971 6.963453 3.799550 2.589455 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618918 6.142594 0.000000 10 N 15.688864 14.233522 13.667136 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192209 14.598072 13 C 3.609480 2.431648 1.454621 4.895388 12.339119 14 C 4.488136 2.870346 2.438682 3.775506 11.377076 15 C 4.924403 3.711814 3.270464 3.608097 10.991668 16 C 5.565825 4.207819 4.201847 4.021672 11.134737 17 C 6.147571 5.150018 5.129410 4.815604 11.372471 18 C 6.398115 5.809576 5.488328 5.079267 11.233168 19 C 5.606509 5.273217 4.685767 5.041350 11.463893 20 C 4.703040 4.188576 3.472963 4.541475 11.511473 21 C 5.780636 4.331202 3.757641 2.409539 9.954888 22 C 7.087866 5.393826 5.042955 1.300279 8.874970 23 C 9.193832 7.252277 7.176968 2.307883 7.766438 24 C 9.304451 7.564459 7.249338 1.377683 6.863678 25 C 10.632735 8.976958 8.576169 2.459519 5.388706 26 C 11.809123 10.034564 9.738490 3.740807 4.831560 27 C 13.044713 11.337145 10.974275 4.879436 3.508943 28 C 13.219842 11.685832 11.179301 5.072689 2.596043 29 C 12.190244 10.801957 10.192242 4.226141 3.509797 30 C 10.861609 9.427690 8.851501 2.840422 4.833351 31 C 14.582153 13.094842 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574503 16.182807 33 H 2.152160 3.226364 2.129239 7.332003 14.510180 34 H 5.894992 4.214723 4.477258 4.116567 11.220686 35 H 7.441435 6.893985 6.567409 5.477782 10.938667 36 H 6.024827 4.877571 4.033137 2.565621 9.716588 37 H 10.052835 8.029277 8.069305 3.351046 7.730371 38 H 11.846878 9.943952 9.783201 4.094970 5.635285 39 H 13.955644 12.176031 11.877797 5.845014 3.487529 40 H 12.512563 11.281423 10.571939 4.860836 3.489038 41 H 10.084622 8.801804 8.125693 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941998 12.125122 43 H 4.147166 2.791330 2.085828 5.110498 12.428387 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621130 1.516426 0.000000 15 C 4.647900 4.124064 2.680293 1.557453 0.000000 16 C 5.049908 5.058959 3.892550 2.586948 1.483311 17 C 5.760102 5.748447 4.984271 3.820740 2.455871 18 C 6.313645 5.870170 5.296403 4.363824 2.818295 19 C 5.746438 4.919454 4.477553 3.860361 2.418093 20 C 4.810170 3.856831 3.151131 2.664018 1.473462 21 C 5.480397 4.792417 2.596564 1.471149 1.575847 22 C 6.615743 6.176489 3.879457 2.616818 2.673010 23 C 8.507634 8.405158 6.081002 4.784747 4.870115 24 C 8.801961 8.378538 6.031589 4.829488 4.729142 25 C 10.202448 9.648820 7.308526 6.184285 5.972962 26 C 11.285509 10.869171 8.485117 7.328251 7.194288 27 C 12.578947 12.061831 9.689618 8.579906 8.373450 28 C 12.890044 12.166692 9.868015 8.845867 8.517300 29 C 11.963993 11.098968 8.885350 7.934000 7.524284 30 C 10.598082 9.794286 7.557694 6.563156 6.189216 31 C 14.290100 13.506026 11.229972 10.244082 9.880312 32 H 1.080290 3.136232 4.463326 4.878589 5.415048 33 H 3.151653 1.080343 2.873779 4.066947 4.436013 34 H 5.147539 5.493079 4.171404 2.767514 2.225507 35 H 7.380575 6.918970 6.322497 5.350971 3.796150 36 H 5.950124 4.885928 2.759040 2.183466 2.210291 37 H 9.279431 9.328201 7.024295 5.724353 5.842018 38 H 11.210370 10.981398 8.581503 7.379702 7.365459 39 H 13.431308 13.001475 10.604268 9.474266 9.314089 40 H 12.396156 11.381499 9.273443 8.418415 7.926504 41 H 9.922805 8.983632 6.847472 5.938799 5.480174 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898659 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092059 4.135606 4.650917 4.581423 3.877633 23 C 4.717869 5.570406 6.309113 6.613152 6.136976 24 C 4.832076 5.572775 6.002641 6.183063 5.778272 25 C 6.092408 6.659689 6.901188 7.105734 6.848077 26 C 7.170070 7.726104 8.081677 8.394957 8.155435 27 C 8.378324 8.831548 9.054256 9.368262 9.219851 28 C 8.653507 9.007870 9.004686 9.229027 9.165621 29 C 7.795547 8.123117 7.972042 8.082815 8.033417 30 C 6.481374 6.907538 6.852150 6.937575 6.791326 31 C 10.020857 10.304030 10.217759 10.446433 10.450526 32 H 5.575780 6.209414 6.889920 6.476499 5.649831 33 H 5.543328 6.148785 6.025354 4.906035 3.891014 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370382 3.695235 2.727877 37 H 5.536805 6.331518 7.160069 7.571315 7.140292 38 H 7.223331 7.854031 8.393022 8.769621 8.466636 39 H 9.243752 9.698630 9.993568 10.365014 10.216804 40 H 8.290496 8.529845 8.197558 8.226332 8.252813 41 H 5.926669 6.327079 6.120555 6.070874 5.926296 42 H 4.311575 5.250157 5.265749 4.247096 2.947454 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953601 3.764627 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307775 7.332210 9.053348 9.469999 10.900769 33 H 5.003438 6.454748 8.788992 8.599179 9.773291 34 H 2.963984 3.065759 4.268606 4.684805 6.032749 35 H 4.862154 5.264417 6.676018 6.282062 6.995293 36 H 1.085500 2.131134 4.486129 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156443 5.896752 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751550 4.143830 6.478745 6.199408 7.343646 43 H 3.082650 4.110012 6.087923 6.127018 7.400660 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922091 13.243356 13.627507 12.754984 11.378651 33 H 11.051235 12.174182 12.159950 11.019244 9.770187 34 H 6.964188 8.243485 8.690967 7.976410 6.645844 35 H 8.124454 8.980893 8.850493 7.836017 6.842580 36 H 6.262166 7.326727 7.310503 6.225613 4.935248 37 H 2.912490 4.246259 5.282275 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602021 9.716934 9.742170 8.658656 7.391396 43 H 8.490049 9.705129 9.958736 9.056288 7.743275 31 32 33 34 35 31 C 0.000000 32 H 15.041356 0.000000 33 H 13.450726 4.167569 0.000000 34 H 10.088215 5.542224 6.116195 0.000000 35 H 9.977839 7.926781 7.016517 4.185971 0.000000 36 H 8.629800 6.874838 4.862096 3.974840 5.106799 37 H 6.624619 9.746135 9.766716 4.959502 7.468615 38 H 4.587105 11.773279 11.261082 6.856902 8.499988 39 H 2.673357 14.056233 13.152382 9.028167 9.903520 40 H 2.673816 13.231926 11.204440 8.591784 7.996010 41 H 4.601124 10.751179 8.889212 6.242727 6.149344 42 H 11.050388 5.193886 2.567922 4.796740 6.233326 43 H 11.319873 4.805312 3.522061 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611052 2.251679 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548772 6.332368 4.958548 4.300514 0.000000 41 H 4.133215 4.785243 4.295367 4.958039 2.483773 42 H 2.487942 7.486298 8.829346 10.683407 8.927340 43 H 3.234457 6.967947 8.516915 10.571821 9.498304 41 42 43 41 H 0.000000 42 H 6.577008 0.000000 43 H 7.120509 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267968 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5495303418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000033 -0.000020 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2408 2028. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2139 415. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000000154 -0.000000773 2 9 -0.000000240 0.000000652 0.000000417 3 9 -0.000000610 0.000001386 0.000000670 4 8 0.000000233 0.000000845 -0.000000873 5 1 0.000000091 0.000001337 -0.000000826 6 7 -0.000000399 0.000002916 -0.000000360 7 7 -0.000000088 0.000001861 -0.000000685 8 7 -0.000000365 0.000002006 -0.000000600 9 7 0.000000254 -0.000000509 -0.000000153 10 7 0.000000539 -0.000003656 0.000000870 11 6 -0.000000272 0.000002630 -0.000000532 12 6 -0.000000394 0.000002147 -0.000000224 13 6 -0.000000197 0.000001343 -0.000000402 14 6 -0.000000075 0.000000735 -0.000000386 15 6 -0.000000096 0.000001060 0.000000267 16 6 -0.000000281 0.000000715 0.000000046 17 6 -0.000000440 0.000000705 0.000000436 18 6 -0.000000604 0.000000716 0.000001012 19 6 -0.000000606 0.000000917 0.000001018 20 6 -0.000000545 0.000000952 0.000000566 21 6 -0.000000071 0.000000392 -0.000000043 22 6 0.000000161 -0.000000217 -0.000000274 23 6 0.000000550 -0.000001055 -0.000000781 24 6 0.000000278 -0.000001148 -0.000000235 25 6 0.000000350 -0.000001549 0.000000012 26 6 0.000000513 -0.000002152 -0.000000135 27 6 0.000000601 -0.000002546 0.000000054 28 6 0.000000455 -0.000002753 0.000000299 29 6 0.000000155 -0.000002149 0.000000737 30 6 0.000000164 -0.000001566 0.000000515 31 6 0.000000264 -0.000003125 0.000000838 32 1 -0.000000225 0.000002764 -0.000000909 33 1 -0.000000578 0.000002258 0.000000135 34 1 -0.000000011 0.000000609 -0.000000316 35 1 -0.000000642 0.000000439 0.000001273 36 1 -0.000000159 0.000000305 0.000000159 37 1 0.000000670 -0.000001171 -0.000000912 38 1 0.000000758 -0.000002039 -0.000000614 39 1 0.000000797 -0.000002945 -0.000000221 40 1 0.000000026 -0.000002250 0.000001079 41 1 -0.000000002 -0.000001298 0.000000636 42 1 -0.000000291 0.000001313 -0.000000051 43 1 0.000000049 0.000001282 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000064 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.91D-11 DEPred=-6.09D-12 R= 6.42D+00 Trust test= 6.42D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.53392987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11312 0.88688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 0.00000 2.18807 R16 2.04145 0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 0.00000 -0.00000 2.86563 R19 2.05452 0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 -0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 -0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 0.00000 -0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 -0.00000 0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R43 2.64355 0.00000 -0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 0.00000 2.04742 A1 1.55320 0.00000 -0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 -0.00000 0.00000 0.00000 1.87048 A3 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-0.00000 -0.00000 0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.661830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606822 5.318279 7.278273 2 9 0 -1.117585 7.949371 3.830008 3 9 0 3.886697 9.618559 3.858108 4 8 0 3.104091 5.630772 4.900759 5 1 0 3.259495 5.388348 3.966185 6 7 0 5.281255 7.428700 0.957492 7 7 0 4.376832 6.028877 2.470982 8 7 0 4.959888 7.077844 3.090272 9 7 0 2.045528 7.545526 8.477221 10 7 0 -0.362070 9.394115 15.463716 11 6 0 4.592465 6.285996 1.193333 12 6 0 5.490415 7.901359 2.173731 13 6 0 4.932934 7.176717 4.541278 14 6 0 3.528685 6.933774 5.059554 15 6 0 2.414501 8.012838 4.918587 16 6 0 1.056034 7.523332 4.579228 17 6 0 0.112345 8.380439 4.146411 18 6 0 0.347011 9.811571 4.260680 19 6 0 1.636150 10.187597 4.203205 20 6 0 2.660901 9.352327 4.356317 21 6 0 3.059345 7.586272 6.291725 22 6 0 2.276067 6.926762 7.357082 23 6 0 0.975919 5.536119 8.857415 24 6 0 1.308882 6.770028 9.345533 25 6 0 0.949584 7.317670 10.667249 26 6 0 0.334629 6.521066 11.642176 27 6 0 -0.006393 7.050530 12.876480 28 6 0 0.270965 8.394681 13.152907 29 6 0 0.890061 9.199496 12.190650 30 6 0 1.225437 8.659664 10.957976 31 6 0 -0.079693 8.948470 14.433017 32 1 0 4.240156 5.626631 0.413498 33 1 0 6.002627 8.815460 2.436786 34 1 0 0.824404 6.471846 4.695387 35 1 0 -0.477012 10.448597 4.576543 36 1 0 3.686049 8.378496 6.689136 37 1 0 0.399298 4.753538 9.328246 38 1 0 0.125926 5.475446 11.443475 39 1 0 -0.481451 6.430882 13.628543 40 1 0 1.103125 10.239271 12.412110 41 1 0 1.704688 9.273137 10.204433 42 1 0 5.314117 8.155704 4.821089 43 1 0 5.575874 6.399894 4.964204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073088 4.277820 0.977930 0.000000 6 N 7.609704 7.033321 3.892794 4.849943 4.159662 7 N 5.593563 5.976945 3.879454 2.771673 1.973411 8 N 5.646102 6.184048 2.862961 2.969152 2.552049 9 N 2.567210 5.636041 5.387353 4.192602 5.145539 10 N 9.353633 11.747393 12.360927 11.736825 12.702563 11 C 6.846680 6.505655 4.324940 4.048405 3.204885 12 C 6.914545 6.812579 2.890989 4.276305 3.808558 13 C 4.691263 6.140984 2.742978 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671663 3.696575 2.422874 2.479938 2.917025 16 C 3.528522 2.338260 3.594809 2.807080 3.128773 17 C 4.628050 1.341141 3.982687 4.132826 4.346222 18 C 5.557217 2.407968 3.567730 5.048788 5.304167 19 C 5.759093 3.568192 2.346883 4.837983 5.071904 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000286 4.699226 2.898058 3.851238 23 C 1.714405 5.956624 7.080397 4.493685 5.400063 24 C 2.543601 6.140000 6.698589 4.927138 5.886536 25 C 3.989321 7.170781 7.764349 6.382783 7.345898 26 C 4.702002 8.073348 9.099635 7.342291 8.292088 27 C 6.078083 9.158675 10.152929 8.677727 9.634430 28 C 6.764620 9.436250 10.048118 9.152253 10.117569 29 C 6.301511 8.688716 8.864913 8.413098 9.369145 30 C 4.985030 7.536724 7.642638 7.028044 7.982734 31 C 8.198352 10.700431 11.314149 10.583361 11.548991 32 H 7.358985 6.765579 5.284483 4.628841 3.693245 33 H 7.415751 7.306751 2.672505 4.961342 4.648540 34 H 2.934995 2.589070 4.469953 2.438556 2.763218 35 H 6.161321 2.685848 4.499675 6.011726 6.319822 36 H 3.746357 5.606573 3.097214 3.329707 4.066619 37 H 2.445289 6.537959 8.108809 5.261946 6.110270 38 H 4.423423 8.101327 9.425846 7.190322 8.107818 39 H 6.776777 9.935883 11.167068 9.469451 10.413583 40 H 7.129247 9.155745 9.016901 9.036731 9.975722 41 H 4.920660 7.095835 6.719845 6.584383 7.511640 42 H 5.275677 6.510884 2.259381 3.356463 3.551139 43 H 4.719976 6.963453 3.799549 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618920 6.142592 0.000000 10 N 15.688866 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895384 12.339107 14 C 4.488137 2.870348 2.438682 3.775505 11.377075 15 C 4.924406 3.711821 3.270466 3.608102 10.991679 16 C 5.565827 4.207826 4.201848 4.021683 11.134761 17 C 6.147572 5.150024 5.129411 4.815619 11.372511 18 C 6.398116 5.809582 5.488328 5.079285 11.233213 19 C 5.606510 5.273223 4.685767 5.041363 11.463926 20 C 4.703042 4.188582 3.472965 4.541482 11.511490 21 C 5.780636 4.331204 3.757641 2.409539 9.954888 22 C 7.087867 5.393829 5.042955 1.300279 8.874970 23 C 9.193833 7.252279 7.176968 2.307883 7.766438 24 C 9.304452 7.564461 7.249337 1.377683 6.863678 25 C 10.632736 8.976959 8.576166 2.459519 5.388706 26 C 11.809122 10.034562 9.738484 3.740806 4.831560 27 C 13.044712 11.337144 10.974269 4.879435 3.508943 28 C 13.219844 11.685833 11.179297 5.072689 2.596043 29 C 12.190247 10.801960 10.192241 4.226142 3.509796 30 C 10.861612 9.427693 8.851500 2.840423 4.833351 31 C 14.582155 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.331999 14.510172 34 H 5.894994 4.214729 4.477260 4.116576 11.220707 35 H 7.441435 6.893991 6.567409 5.477803 10.938724 36 H 6.024827 4.877572 4.033136 2.565618 9.716584 37 H 10.052836 8.029279 8.069306 3.351046 7.730370 38 H 11.846876 9.943949 9.783193 4.094969 5.635285 39 H 13.955642 12.176029 11.877790 5.845013 3.487529 40 H 12.512567 11.281427 10.571940 4.860837 3.489038 41 H 10.084627 8.801809 8.125695 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125109 43 H 4.147166 2.791328 2.085828 5.110489 12.428366 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647906 4.124065 2.680293 1.557453 0.000000 16 C 5.049914 5.058958 3.892549 2.586948 1.483311 17 C 5.760107 5.748445 4.984270 3.820740 2.455872 18 C 6.313650 5.870168 5.296403 4.363825 2.818296 19 C 5.746444 4.919452 4.477553 3.860361 2.418093 20 C 4.810176 3.856830 3.151130 2.664018 1.473462 21 C 5.480399 4.792417 2.596563 1.471149 1.575846 22 C 6.615745 6.176488 3.879456 2.616818 2.673010 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031585 4.829488 4.729146 25 C 10.202451 9.648818 7.308520 6.184284 5.972969 26 C 11.285510 10.869167 8.485107 7.328248 7.194296 27 C 12.578948 12.061826 9.689607 8.579904 8.373460 28 C 12.890047 12.166689 9.868006 8.845866 8.517310 29 C 11.963998 11.098967 8.885344 7.934000 7.524292 30 C 10.598086 9.794286 7.557691 6.563157 6.189223 31 C 14.290103 13.506022 11.229962 10.244081 9.880323 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147544 5.493079 4.171404 2.767514 2.225507 35 H 7.380580 6.918968 6.322497 5.350972 3.796151 36 H 5.950125 4.885927 2.759038 2.183465 2.210291 37 H 9.279433 9.328201 7.024295 5.724353 5.842018 38 H 11.210369 10.981391 8.581491 7.379698 7.365467 39 H 13.431309 13.001469 10.604255 9.474263 9.314100 40 H 12.396161 11.381500 9.273439 8.418416 7.926512 41 H 9.922811 8.983634 6.847472 5.938801 5.480178 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898657 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626884 2.650190 22 C 3.092062 4.135611 4.650922 4.581427 3.877635 23 C 4.717872 5.570411 6.309119 6.613156 6.136977 24 C 4.832086 5.572790 6.002658 6.183075 5.778278 25 C 6.092423 6.659713 6.901214 7.105752 6.848086 26 C 7.170090 7.726136 8.081711 8.394980 8.155447 27 C 8.378346 8.831584 9.054295 9.368289 9.219865 28 C 8.653528 9.007904 9.004724 9.229054 9.165635 29 C 7.795563 8.123145 7.972073 8.082838 8.033430 30 C 6.481387 6.907559 6.852175 6.937593 6.791336 31 C 10.020880 10.304067 10.217801 10.446464 10.450542 32 H 5.575789 6.209422 6.889928 6.476506 5.649839 33 H 5.543324 6.148779 6.025348 4.906028 3.891010 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695238 2.727878 37 H 5.536806 6.331522 7.160073 7.571317 7.140292 38 H 7.223352 7.854064 8.393056 8.769644 8.466647 39 H 9.243776 9.698670 9.993611 10.365044 10.216819 40 H 8.290511 8.529870 8.197587 8.226354 8.252825 41 H 5.926677 6.327092 6.120571 6.070887 5.926303 42 H 4.311573 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003435 6.454746 8.788990 8.599175 9.773286 34 H 2.963984 3.065762 4.268609 4.684814 6.032762 35 H 4.862157 5.264425 6.676026 6.282082 6.995326 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292938 4.840251 2.722843 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156444 5.896751 4.634855 3.406445 41 H 4.471006 3.733544 4.038672 2.675805 2.146679 42 H 2.751549 4.143828 6.478743 6.199403 7.343639 43 H 3.082649 4.110010 6.087921 6.127011 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243361 13.627513 12.754991 11.378657 33 H 11.051228 12.174174 12.159944 11.019241 9.770184 34 H 6.964207 8.243506 8.690985 7.976424 6.645856 35 H 8.124496 8.980942 8.850540 7.836056 6.842610 36 H 6.262161 7.326722 7.310499 6.225612 4.935247 37 H 2.912492 4.246260 5.282274 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716922 9.742160 8.658649 7.391392 43 H 8.490031 9.705109 9.958719 9.056275 7.743266 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088235 5.542231 6.116192 0.000000 35 H 9.977892 7.926788 7.016511 4.185971 0.000000 36 H 8.629796 6.874840 4.862093 3.974841 5.106804 37 H 6.624619 9.746138 9.766715 4.959504 7.468621 38 H 4.587105 11.773281 11.261073 6.856922 8.500031 39 H 2.673357 14.056237 13.152372 9.028190 9.903573 40 H 2.673816 13.231935 11.204438 8.591798 7.996047 41 H 4.601125 10.751186 8.889211 6.242733 6.149364 42 H 11.050377 5.193886 2.567922 4.796738 6.233325 43 H 11.319854 4.805310 3.522062 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611045 2.251684 0.000000 39 H 8.325660 4.699123 2.460952 0.000000 40 H 6.548771 6.332366 4.958548 4.300514 0.000000 41 H 4.133217 4.785240 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829333 10.683392 8.927335 43 H 3.234454 6.967947 8.516894 10.571798 9.498294 41 42 43 41 H 0.000000 42 H 6.577007 0.000000 43 H 7.120506 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488570260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000030 0.000018 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1970 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000000293 -0.000000797 2 9 -0.000000312 0.000000648 0.000000434 3 9 -0.000000577 0.000001404 0.000000627 4 8 0.000000143 0.000000844 -0.000000813 5 1 0.000000101 0.000001294 -0.000000932 6 7 -0.000000499 0.000002782 -0.000000349 7 7 -0.000000088 0.000001989 -0.000000737 8 7 -0.000000284 0.000001864 -0.000000498 9 7 0.000000050 -0.000000626 0.000000014 10 7 0.000000390 -0.000003596 0.000000889 11 6 -0.000000333 0.000002604 -0.000000650 12 6 -0.000000378 0.000002271 -0.000000148 13 6 -0.000000123 0.000001319 -0.000000374 14 6 -0.000000026 0.000000977 -0.000000409 15 6 -0.000000212 0.000000784 0.000000093 16 6 -0.000000185 0.000000680 0.000000038 17 6 -0.000000386 0.000000779 0.000000446 18 6 -0.000000579 0.000000671 0.000001054 19 6 -0.000000633 0.000000912 0.000001052 20 6 -0.000000540 0.000001058 0.000000540 21 6 -0.000000019 0.000000385 -0.000000013 22 6 0.000000176 -0.000000122 -0.000000224 23 6 0.000000527 -0.000000950 -0.000000599 24 6 0.000000362 -0.000000994 -0.000000308 25 6 0.000000380 -0.000001622 -0.000000007 26 6 0.000000537 -0.000002062 -0.000000230 27 6 0.000000559 -0.000002593 -0.000000041 28 6 0.000000387 -0.000002623 0.000000489 29 6 0.000000198 -0.000002205 0.000000724 30 6 0.000000217 -0.000001669 0.000000515 31 6 0.000000455 -0.000003237 0.000000624 32 1 -0.000000255 0.000002786 -0.000000920 33 1 -0.000000556 0.000002287 0.000000127 34 1 -0.000000011 0.000000610 -0.000000313 35 1 -0.000000646 0.000000450 0.000001309 36 1 -0.000000158 0.000000337 0.000000160 37 1 0.000000669 -0.000001198 -0.000000930 38 1 0.000000692 -0.000002022 -0.000000620 39 1 0.000000717 -0.000002944 -0.000000235 40 1 0.000000062 -0.000002242 0.000001090 41 1 0.000000031 -0.000001320 0.000000707 42 1 -0.000000257 0.000001292 -0.000000056 43 1 0.000000011 0.000001292 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000060 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.14D-11 DEPred=-1.66D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.02976463D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39898 0.60102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 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0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.302915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606841 5.318270 7.278279 2 9 0 -1.117586 7.949374 3.830028 3 9 0 3.886698 9.618557 3.858108 4 8 0 3.104094 5.630769 4.900757 5 1 0 3.259493 5.388348 3.966182 6 7 0 5.281249 7.428706 0.957486 7 7 0 4.376819 6.028885 2.470975 8 7 0 4.959885 7.077844 3.090266 9 7 0 2.045533 7.545522 8.477221 10 7 0 -0.362093 9.394127 15.463702 11 6 0 4.592451 6.286006 1.193326 12 6 0 5.490416 7.901358 2.173726 13 6 0 4.932937 7.176714 4.541272 14 6 0 3.528690 6.933770 5.059553 15 6 0 2.414505 8.012835 4.918590 16 6 0 1.056036 7.523330 4.579237 17 6 0 0.112346 8.380440 4.146426 18 6 0 0.347014 9.811571 4.260700 19 6 0 1.636153 10.187596 4.203218 20 6 0 2.660904 9.352324 4.356322 21 6 0 3.059353 7.586267 6.291726 22 6 0 2.276077 6.926757 7.357084 23 6 0 0.975935 5.536110 8.857421 24 6 0 1.308890 6.770023 9.345534 25 6 0 0.949586 7.317669 10.667247 26 6 0 0.334626 6.521067 11.642173 27 6 0 -0.006403 7.050535 12.876475 28 6 0 0.270954 8.394687 13.152899 29 6 0 0.890056 9.199499 12.190643 30 6 0 1.225438 8.659663 10.957973 31 6 0 -0.079711 8.948479 14.433006 32 1 0 4.240134 5.626646 0.413490 33 1 0 6.002636 8.815455 2.436783 34 1 0 0.824406 6.471845 4.695393 35 1 0 -0.477007 10.448597 4.576568 36 1 0 3.686058 8.378490 6.689136 37 1 0 0.399318 4.753528 9.328253 38 1 0 0.125922 5.475447 11.443474 39 1 0 -0.481465 6.430889 13.628536 40 1 0 1.103119 10.239275 12.412102 41 1 0 1.704694 9.273135 10.204430 42 1 0 5.314121 8.155700 4.821084 43 1 0 5.575877 6.399889 4.964194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122075 0.000000 3 F 5.948764 5.275398 0.000000 4 O 2.827019 4.934063 4.195478 0.000000 5 H 3.702183 5.073087 4.277819 0.977930 0.000000 6 N 7.609707 7.033326 3.892791 4.849945 4.159664 7 N 5.593562 5.976939 3.879446 2.771673 1.973411 8 N 5.646102 6.184049 2.862958 2.969152 2.552050 9 N 2.567210 5.636029 5.387352 4.192603 5.145538 10 N 9.353633 11.747359 12.360922 11.736827 12.702563 11 C 6.846681 6.505652 4.324933 4.048406 3.204886 12 C 6.914547 6.812587 2.890990 4.276308 3.808561 13 C 4.691262 6.140986 2.742978 2.421537 2.515829 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671667 3.696575 2.422874 2.479938 2.917022 16 C 3.528528 2.338260 3.594808 2.807082 3.128771 17 C 4.628056 1.341141 3.982686 4.132828 4.346221 18 C 5.557221 2.407968 3.567730 5.048789 5.304166 19 C 5.759097 3.568191 2.346883 4.837983 5.071903 20 C 5.091412 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861957 3.276766 2.400160 3.206097 22 C 1.743937 5.000282 4.699226 2.898058 3.851237 23 C 1.714405 5.956622 7.080398 4.493685 5.400063 24 C 2.543601 6.139989 6.698588 4.927139 5.886536 25 C 3.989322 7.170761 7.764347 6.382785 7.345898 26 C 4.702002 8.073326 9.099634 7.342294 8.292089 27 C 6.078083 9.158648 10.152926 8.677730 9.634431 28 C 6.764621 9.436221 10.048114 9.152254 10.117569 29 C 6.301511 8.688689 8.864909 8.413099 9.369144 30 C 4.985030 7.536702 7.642635 7.028045 7.982733 31 C 8.198353 10.700398 11.314144 10.583363 11.548992 32 H 7.358985 6.765572 5.284473 4.628842 3.693246 33 H 7.415754 7.306764 2.672514 4.961344 4.648544 34 H 2.935002 2.589070 4.469952 2.438557 2.763216 35 H 6.161325 2.685848 4.499675 6.011726 6.319820 36 H 3.746356 5.606571 3.097216 3.329708 4.066619 37 H 2.445289 6.537959 8.108811 5.261947 6.110270 38 H 4.423423 8.101307 9.425846 7.190325 8.107820 39 H 6.776777 9.935855 11.167065 9.469454 10.413585 40 H 7.129247 9.155717 9.016896 9.036731 9.975720 41 H 4.920660 7.095816 6.719842 6.584383 7.511638 42 H 5.275675 6.510885 2.259383 3.356463 3.551139 43 H 4.719972 6.963454 3.799549 2.589455 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618918 6.142593 0.000000 10 N 15.688865 14.233521 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192210 14.598071 13 C 3.609480 2.431648 1.454621 4.895386 12.339114 14 C 4.488137 2.870345 2.438682 3.775506 11.377076 15 C 4.924406 3.711814 3.270464 3.608098 10.991671 16 C 5.565829 4.207819 4.201848 4.021676 11.134745 17 C 6.147576 5.150018 5.129411 4.815608 11.372483 18 C 6.398119 5.809575 5.488328 5.079271 11.233181 19 C 5.606512 5.273215 4.685767 5.041353 11.463903 20 C 4.703041 4.188574 3.472963 4.541478 11.511479 21 C 5.780637 4.331201 3.757641 2.409539 9.954887 22 C 7.087868 5.393826 5.042955 1.300279 8.874970 23 C 9.193835 7.252278 7.176968 2.307884 7.766438 24 C 9.304453 7.564459 7.249338 1.377683 6.863678 25 C 10.632737 8.976958 8.576168 2.459519 5.388706 26 C 11.809124 10.034563 9.738488 3.740807 4.831560 27 C 13.044714 11.337144 10.974272 4.879436 3.508943 28 C 13.219843 11.685831 11.179299 5.072689 2.596043 29 C 12.190246 10.801957 10.192242 4.226142 3.509796 30 C 10.861611 9.427690 8.851501 2.840423 4.833351 31 C 14.582154 13.094842 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182808 33 H 2.152160 3.226364 2.129239 7.332004 14.510178 34 H 5.894996 4.214723 4.477260 4.116570 11.220694 35 H 7.441439 6.893984 6.567409 5.477787 10.938683 36 H 6.024827 4.877570 4.033136 2.565619 9.716586 37 H 10.052838 8.029279 8.069306 3.351046 7.730371 38 H 11.846879 9.943951 9.783198 4.094970 5.635285 39 H 13.955645 12.176030 11.877794 5.845013 3.487529 40 H 12.512565 11.281423 10.571940 4.860837 3.489038 41 H 10.084624 8.801804 8.125695 2.466591 5.652095 42 H 3.931538 3.305282 2.069538 4.941995 12.125115 43 H 4.147165 2.791331 2.085828 5.110494 12.428379 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621132 1.516426 0.000000 15 C 4.647901 4.124068 2.680292 1.557453 0.000000 16 C 5.049910 5.058963 3.892550 2.586948 1.483312 17 C 5.760103 5.748452 4.984271 3.820740 2.455872 18 C 6.313645 5.870175 5.296403 4.363824 2.818295 19 C 5.746438 4.919458 4.477552 3.860361 2.418093 20 C 4.810169 3.856834 3.151130 2.664017 1.473462 21 C 5.480397 4.792418 2.596563 1.471149 1.575846 22 C 6.615744 6.176490 3.879456 2.616818 2.673010 23 C 8.507636 8.405159 6.081001 4.784747 4.870116 24 C 8.801962 8.378539 6.031587 4.829488 4.729143 25 C 10.202449 9.648820 7.308524 6.184285 5.972964 26 C 11.285510 10.869170 8.485112 7.328250 7.194292 27 C 12.578948 12.061830 9.689613 8.579905 8.373454 28 C 12.890044 12.166692 9.868011 8.845867 8.517303 29 C 11.963994 11.098969 8.885349 7.934000 7.524285 30 C 10.598083 9.794287 7.557694 6.563157 6.189217 31 C 14.290100 13.506025 11.229968 10.244082 9.880316 32 H 1.080290 3.136232 4.463326 4.878589 5.415048 33 H 3.151653 1.080343 2.873779 4.066949 4.436018 34 H 5.147540 5.493083 4.171405 2.767515 2.225507 35 H 7.380575 6.918975 6.322496 5.350971 3.796150 36 H 5.950123 4.885928 2.759038 2.183466 2.210291 37 H 9.279434 9.328203 7.024294 5.724353 5.842019 38 H 11.210371 10.981396 8.581497 7.379700 7.365464 39 H 13.431309 13.001474 10.604262 9.474265 9.314094 40 H 12.396156 11.381501 9.273442 8.418415 7.926505 41 H 9.922806 8.983634 6.847474 5.938800 5.480173 42 H 4.144537 2.665384 1.087203 2.176636 2.904771 43 H 3.898659 3.169925 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092061 4.135608 4.650918 4.581424 3.877634 23 C 4.717872 5.570410 6.309116 6.613154 6.136978 24 C 4.832080 5.572780 6.002646 6.183067 5.778274 25 C 6.092413 6.659697 6.901195 7.105739 6.848080 26 C 7.170079 7.726118 8.081691 8.394966 8.155441 27 C 8.378333 8.831562 9.054270 9.368272 9.219857 28 C 8.653514 9.007880 9.004696 9.229034 9.165625 29 C 7.795550 8.123122 7.972047 8.082818 8.033420 30 C 6.481376 6.907540 6.852152 6.937577 6.791328 31 C 10.020865 10.304041 10.217770 10.446442 10.450531 32 H 5.575781 6.209414 6.889920 6.476497 5.649829 33 H 5.543334 6.148791 6.025361 4.906041 3.891020 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370382 3.695235 2.727877 37 H 5.536808 6.331522 7.160072 7.571317 7.140294 38 H 7.223343 7.854048 8.393039 8.769632 8.466642 39 H 9.243763 9.698648 9.993585 10.365026 10.216811 40 H 8.290497 8.529847 8.197559 8.226333 8.252815 41 H 5.926667 6.327076 6.120551 6.070872 5.926296 42 H 4.311574 5.250156 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401154 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307775 7.332211 9.053351 9.470001 10.900771 33 H 5.003440 6.454750 8.788994 8.599180 9.773291 34 H 2.963985 3.065761 4.268610 4.684810 6.032754 35 H 4.862154 5.264419 6.676022 6.282067 6.995302 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733544 4.038672 2.675805 2.146680 42 H 2.751549 4.143828 6.478744 6.199405 7.343643 43 H 3.082649 4.110011 6.087921 6.127015 7.400655 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243358 13.627508 12.754985 11.378652 33 H 11.051234 12.174180 12.159949 11.019245 9.770188 34 H 6.964198 8.243495 8.690974 7.976414 6.645847 35 H 8.124470 8.980910 8.850505 7.836022 6.842582 36 H 6.262163 7.326724 7.310501 6.225613 4.935248 37 H 2.912492 4.246261 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393828 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716928 9.742165 8.658653 7.391395 43 H 8.490041 9.705121 9.958730 9.056285 7.743273 31 32 33 34 35 31 C 0.000000 32 H 15.041358 0.000000 33 H 13.450725 4.167569 0.000000 34 H 10.088222 5.542225 6.116200 0.000000 35 H 9.977853 7.926781 7.016524 4.185971 0.000000 36 H 8.629798 6.874837 4.862097 3.974841 5.106799 37 H 6.624619 9.746138 9.766718 4.959506 7.468619 38 H 4.587105 11.773281 11.261079 6.856915 8.500008 39 H 2.673357 14.056236 13.152379 9.028179 9.903541 40 H 2.673816 13.231927 11.204442 8.591786 7.996011 41 H 4.601125 10.751179 8.889214 6.242725 6.149338 42 H 11.050383 5.193886 2.567922 4.796739 6.233325 43 H 11.319866 4.805312 3.522058 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611048 2.251682 0.000000 39 H 8.325663 4.699123 2.460952 0.000000 40 H 6.548772 6.332367 4.958548 4.300514 0.000000 41 H 4.133217 4.785242 4.295367 4.958039 2.483773 42 H 2.487940 7.486296 8.829338 10.683399 8.927338 43 H 3.234455 6.967946 8.516905 10.571810 9.498303 41 42 43 41 H 0.000000 42 H 6.577009 0.000000 43 H 7.120511 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637220 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492317247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000017 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3334 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3334 326. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000000244 -0.000000843 2 9 -0.000000352 0.000000609 0.000000386 3 9 -0.000000597 0.000001436 0.000000614 4 8 0.000000132 0.000000966 -0.000000819 5 1 0.000000116 0.000001268 -0.000000919 6 7 -0.000000495 0.000002715 -0.000000351 7 7 -0.000000092 0.000002052 -0.000000829 8 7 -0.000000204 0.000001874 -0.000000340 9 7 0.000000137 -0.000000644 0.000000048 10 7 0.000000436 -0.000003631 0.000000913 11 6 -0.000000209 0.000002474 -0.000000686 12 6 -0.000000554 0.000002344 -0.000000188 13 6 -0.000000155 0.000001334 -0.000000398 14 6 -0.000000063 0.000000896 -0.000000332 15 6 -0.000000252 0.000000762 0.000000143 16 6 -0.000000180 0.000000713 0.000000107 17 6 -0.000000315 0.000000664 0.000000510 18 6 -0.000000571 0.000000737 0.000000919 19 6 -0.000000670 0.000000976 0.000000983 20 6 -0.000000445 0.000001018 0.000000718 21 6 -0.000000047 0.000000373 -0.000000146 22 6 0.000000128 -0.000000135 -0.000000242 23 6 0.000000461 -0.000000853 -0.000000696 24 6 0.000000368 -0.000001030 -0.000000196 25 6 0.000000348 -0.000001607 0.000000005 26 6 0.000000612 -0.000002044 -0.000000337 27 6 0.000000585 -0.000002628 -0.000000011 28 6 0.000000404 -0.000002655 0.000000464 29 6 0.000000219 -0.000002161 0.000000683 30 6 0.000000141 -0.000001757 0.000000439 31 6 0.000000420 -0.000003166 0.000000742 32 1 -0.000000211 0.000002765 -0.000000912 33 1 -0.000000587 0.000002335 0.000000153 34 1 -0.000000007 0.000000620 -0.000000302 35 1 -0.000000663 0.000000453 0.000001292 36 1 -0.000000143 0.000000323 0.000000177 37 1 0.000000650 -0.000001189 -0.000000919 38 1 0.000000720 -0.000002021 -0.000000621 39 1 0.000000753 -0.000002950 -0.000000193 40 1 0.000000040 -0.000002239 0.000001101 41 1 0.000000001 -0.000001315 0.000000673 42 1 -0.000000276 0.000001287 -0.000000051 43 1 0.000000031 0.000001275 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000046 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 2.23D-11 DEPred=-1.30D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.52713581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61857 0.38143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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-0.00000 -0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.803190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318277 7.278275 2 9 0 -1.117586 7.949367 3.830013 3 9 0 3.886695 9.618561 3.858109 4 8 0 3.104094 5.630773 4.900759 5 1 0 3.259500 5.388348 3.966186 6 7 0 5.281247 7.428702 0.957489 7 7 0 4.376835 6.028876 2.470982 8 7 0 4.959887 7.077845 3.090270 9 7 0 2.045530 7.545525 8.477221 10 7 0 -0.362078 9.394118 15.463711 11 6 0 4.592464 6.285995 1.193333 12 6 0 5.490408 7.901363 2.173727 13 6 0 4.932936 7.176719 4.541276 14 6 0 3.528688 6.933775 5.059554 15 6 0 2.414501 8.012837 4.918587 16 6 0 1.056034 7.523330 4.579231 17 6 0 0.112345 8.380437 4.146415 18 6 0 0.347009 9.811568 4.260685 19 6 0 1.636148 10.187596 4.203209 20 6 0 2.660900 9.352326 4.356319 21 6 0 3.059347 7.586272 6.291725 22 6 0 2.276071 6.926761 7.357083 23 6 0 0.975926 5.536116 8.857417 24 6 0 1.308885 6.770026 9.345533 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334618 6.521069 11.642171 27 6 0 -0.006407 7.050535 12.876474 28 6 0 0.270963 8.394682 13.152905 29 6 0 0.890072 9.199494 12.190653 30 6 0 1.225450 8.659660 10.957981 31 6 0 -0.079698 8.948472 14.433014 32 1 0 4.240156 5.626628 0.413498 33 1 0 6.002616 8.815467 2.436781 34 1 0 0.824406 6.471844 4.695389 35 1 0 -0.477015 10.448593 4.576549 36 1 0 3.686050 8.378497 6.689136 37 1 0 0.399307 4.753534 9.328248 38 1 0 0.125903 5.475453 11.443466 39 1 0 -0.481475 6.430890 13.628533 40 1 0 1.103145 10.239266 12.412116 41 1 0 1.704711 9.273131 10.204441 42 1 0 5.314118 8.155706 4.821086 43 1 0 5.575876 6.399896 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934061 4.195478 0.000000 5 H 3.702183 5.073090 4.277822 0.977930 0.000000 6 N 7.609702 7.033317 3.892795 4.849941 4.159659 7 N 5.593563 5.976949 3.879459 2.771673 1.973410 8 N 5.646101 6.184048 2.862963 2.969151 2.552047 9 N 2.567209 5.636039 5.387352 4.192602 5.145539 10 N 9.353633 11.747384 12.360925 11.736826 12.702563 11 C 6.846679 6.505656 4.324944 4.048404 3.204884 12 C 6.914544 6.812574 2.890987 4.276304 3.808556 13 C 4.691263 6.140985 2.742978 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479937 2.917025 16 C 3.528523 2.338260 3.594809 2.807080 3.128775 17 C 4.628052 1.341141 3.982687 4.132826 4.346224 18 C 5.557217 2.407968 3.567730 5.048788 5.304169 19 C 5.759094 3.568192 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000285 4.699225 2.898057 3.851238 23 C 1.714405 5.956623 7.080396 4.493684 5.400064 24 C 2.543601 6.139997 6.698588 4.927138 5.886536 25 C 3.989321 7.170776 7.764348 6.382784 7.345899 26 C 4.702002 8.073335 9.099633 7.342292 8.292089 27 C 6.078083 9.158661 10.152926 8.677728 9.634430 28 C 6.764620 9.436243 10.048116 9.152253 10.117569 29 C 6.301511 8.688717 8.864911 8.413097 9.369145 30 C 4.985031 7.536727 7.642636 7.028043 7.982734 31 C 8.198353 10.700422 11.314146 10.583361 11.548992 32 H 7.358984 6.765582 5.284487 4.628841 3.693244 33 H 7.415749 7.306743 2.672500 4.961340 4.648538 34 H 2.934997 2.589070 4.469953 2.438556 2.763220 35 H 6.161322 2.685848 4.499675 6.011726 6.319824 36 H 3.746357 5.606573 3.097213 3.329707 4.066619 37 H 2.445289 6.537958 8.108809 5.261946 6.110270 38 H 4.423423 8.101308 9.425845 7.190324 8.107819 39 H 6.776777 9.935864 11.167065 9.469452 10.413584 40 H 7.129247 9.155751 9.016899 9.036730 9.975721 41 H 4.920660 7.095846 6.719844 6.584382 7.511640 42 H 5.275677 6.510885 2.259381 3.356463 3.551138 43 H 4.719975 6.963453 3.799549 2.589456 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618921 6.142593 0.000000 10 N 15.688864 14.233523 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192206 14.598068 13 C 3.609480 2.431647 1.454621 4.895385 12.339110 14 C 4.488135 2.870349 2.438682 3.775505 11.377075 15 C 4.924403 3.711823 3.270466 3.608101 10.991677 16 C 5.565823 4.207829 4.201848 4.021682 11.134757 17 C 6.147569 5.150029 5.129411 4.815617 11.372503 18 C 6.398114 5.809587 5.488329 5.079281 11.233204 19 C 5.606509 5.273228 4.685769 5.041360 11.463919 20 C 4.703041 4.188586 3.472966 4.541481 11.511486 21 C 5.780635 4.331205 3.757641 2.409539 9.954888 22 C 7.087865 5.393829 5.042955 1.300279 8.874970 23 C 9.193831 7.252279 7.176968 2.307883 7.766438 24 C 9.304451 7.564461 7.249337 1.377683 6.863678 25 C 10.632735 8.976960 8.576167 2.459519 5.388706 26 C 11.809122 10.034564 9.738487 3.740807 4.831560 27 C 13.044712 11.337146 10.974271 4.879436 3.508943 28 C 13.219842 11.685834 11.179298 5.072689 2.596043 29 C 12.190246 10.801960 10.192240 4.226141 3.509797 30 C 10.861610 9.427693 8.851499 2.840422 4.833351 31 C 14.582153 13.094844 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.331998 14.510172 34 H 5.894990 4.214731 4.477259 4.116575 11.220704 35 H 7.441432 6.893996 6.567410 5.477799 10.938712 36 H 6.024826 4.877574 4.033137 2.565618 9.716584 37 H 10.052834 8.029279 8.069305 3.351046 7.730371 38 H 11.846876 9.943952 9.783198 4.094970 5.635285 39 H 13.955642 12.176031 11.877793 5.845013 3.487529 40 H 12.512565 11.281427 10.571938 4.860836 3.489038 41 H 10.084624 8.801808 8.125693 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125112 43 H 4.147167 2.791326 2.085828 5.110490 12.428370 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621128 1.516426 0.000000 15 C 4.647906 4.124062 2.680293 1.557453 0.000000 16 C 5.049914 5.058955 3.892550 2.586948 1.483311 17 C 5.760109 5.748441 4.984270 3.820740 2.455871 18 C 6.313652 5.870164 5.296403 4.363824 2.818295 19 C 5.746447 4.919449 4.477553 3.860361 2.418093 20 C 4.810178 3.856827 3.151131 2.664017 1.473462 21 C 5.480399 4.792415 2.596563 1.471149 1.575847 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507635 8.405156 6.081001 4.784747 4.870116 24 C 8.801963 8.378535 6.031586 4.829488 4.729145 25 C 10.202451 9.648817 7.308521 6.184285 5.972967 26 C 11.285510 10.869167 8.485111 7.328250 7.194293 27 C 12.578948 12.061827 9.689611 8.579905 8.373457 28 C 12.890047 12.166689 9.868008 8.845866 8.517309 29 C 11.963997 11.098965 8.885344 7.933999 7.524292 30 C 10.598086 9.794283 7.557689 6.563156 6.189224 31 C 14.290103 13.506022 11.229964 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878592 5.415057 33 H 3.151653 1.080343 2.873780 4.066943 4.436005 34 H 5.147543 5.493075 4.171404 2.767514 2.225507 35 H 7.380582 6.918964 6.322497 5.350971 3.796151 36 H 5.950126 4.885926 2.759039 2.183465 2.210291 37 H 9.279432 9.328199 7.024295 5.724353 5.842018 38 H 11.210370 10.981394 8.581497 7.379700 7.365463 39 H 13.431309 13.001471 10.604261 9.474265 9.314096 40 H 12.396161 11.381497 9.273436 8.418414 7.926513 41 H 9.922811 8.983630 6.847468 5.938799 5.480181 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626883 2.650190 22 C 3.092062 4.135611 4.650921 4.581426 3.877634 23 C 4.717872 5.570411 6.309118 6.613154 6.136977 24 C 4.832084 5.572788 6.002654 6.183072 5.778276 25 C 6.092421 6.659709 6.901208 7.105748 6.848084 26 C 7.170083 7.726125 8.081699 8.394972 8.155442 27 C 8.378339 8.831573 9.054282 9.368280 9.219860 28 C 8.653524 9.007898 9.004716 9.229048 9.165632 29 C 7.795564 8.123145 7.972072 8.082836 8.033429 30 C 6.481389 6.907561 6.852176 6.937593 6.791336 31 C 10.020876 10.304060 10.217792 10.446457 10.450538 32 H 5.575790 6.209425 6.889932 6.476511 5.649842 33 H 5.543318 6.148772 6.025341 4.906022 3.891004 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385978 4.370384 3.695237 2.727877 37 H 5.536806 6.331522 7.160072 7.571316 7.140292 38 H 7.223342 7.854048 8.393040 8.769633 8.466641 39 H 9.243767 9.698655 9.993595 10.365033 10.216813 40 H 8.290514 8.529874 8.197590 8.226355 8.252826 41 H 5.926683 6.327101 6.120580 6.070892 5.926306 42 H 4.311574 5.250155 5.265748 4.247095 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053350 9.470003 10.900774 33 H 5.003433 6.454744 8.788989 8.599174 9.773285 34 H 2.963985 3.065762 4.268609 4.684813 6.032761 35 H 4.862157 5.264423 6.676024 6.282078 6.995319 36 H 1.085500 2.131134 4.486128 3.910824 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733543 4.038673 2.675805 2.146679 42 H 2.751550 4.143829 6.478745 6.199405 7.343641 43 H 3.082649 4.110010 6.087921 6.127012 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627513 12.754991 11.378657 33 H 11.051229 12.174175 12.159943 11.019238 9.770181 34 H 6.964201 8.243500 8.690983 7.976426 6.645858 35 H 8.124481 8.980926 8.850531 7.836055 6.842612 36 H 6.262164 7.326724 7.310499 6.225610 4.935245 37 H 2.912491 4.246260 5.282275 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716927 9.742163 8.658649 7.391391 43 H 8.490038 9.705116 9.958722 9.056274 7.743263 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088232 5.542231 6.116186 0.000000 35 H 9.977881 7.926793 7.016504 4.185971 0.000000 36 H 8.629796 6.874841 4.862092 3.974841 5.106803 37 H 6.624619 9.746137 9.766713 4.959504 7.468620 38 H 4.587105 11.773280 11.261076 6.856913 8.500011 39 H 2.673357 14.056236 13.152375 9.028182 9.903553 40 H 2.673816 13.231935 11.204434 8.591801 7.996051 41 H 4.601125 10.751187 8.889206 6.242740 6.149374 42 H 11.050380 5.193887 2.567922 4.796739 6.233326 43 H 11.319857 4.805308 3.522065 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611049 2.251680 0.000000 39 H 8.325664 4.699122 2.460952 0.000000 40 H 6.548769 6.332368 4.958548 4.300514 0.000000 41 H 4.133213 4.785242 4.295367 4.958039 2.483773 42 H 2.487941 7.486298 8.829341 10.683399 8.927332 43 H 3.234455 6.967946 8.516905 10.571807 9.498290 41 42 43 41 H 0.000000 42 H 6.577003 0.000000 43 H 7.120499 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489447396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2846 1458. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1875 5. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000000251 -0.000000810 2 9 -0.000000297 0.000000646 0.000000428 3 9 -0.000000556 0.000001409 0.000000606 4 8 0.000000201 0.000000866 -0.000000829 5 1 0.000000078 0.000001323 -0.000000885 6 7 -0.000000436 0.000002770 -0.000000359 7 7 -0.000000161 0.000001984 -0.000000749 8 7 -0.000000338 0.000001882 -0.000000485 9 7 0.000000123 -0.000000564 -0.000000003 10 7 0.000000455 -0.000003600 0.000000930 11 6 -0.000000308 0.000002644 -0.000000624 12 6 -0.000000339 0.000002235 -0.000000208 13 6 -0.000000122 0.000001336 -0.000000373 14 6 -0.000000067 0.000000805 -0.000000390 15 6 -0.000000174 0.000000860 0.000000214 16 6 -0.000000203 0.000000687 0.000000043 17 6 -0.000000394 0.000000685 0.000000446 18 6 -0.000000541 0.000000788 0.000001020 19 6 -0.000000647 0.000000860 0.000001048 20 6 -0.000000577 0.000001077 0.000000558 21 6 -0.000000058 0.000000400 -0.000000131 22 6 0.000000160 -0.000000177 -0.000000237 23 6 0.000000550 -0.000000967 -0.000000671 24 6 0.000000317 -0.000001059 -0.000000269 25 6 0.000000360 -0.000001606 -0.000000005 26 6 0.000000567 -0.000002114 -0.000000215 27 6 0.000000596 -0.000002548 0.000000018 28 6 0.000000395 -0.000002618 0.000000498 29 6 0.000000142 -0.000002190 0.000000750 30 6 0.000000169 -0.000001626 0.000000505 31 6 0.000000397 -0.000003258 0.000000564 32 1 -0.000000248 0.000002789 -0.000000892 33 1 -0.000000552 0.000002279 0.000000145 34 1 -0.000000011 0.000000618 -0.000000311 35 1 -0.000000656 0.000000437 0.000001305 36 1 -0.000000145 0.000000327 0.000000181 37 1 0.000000677 -0.000001181 -0.000000923 38 1 0.000000744 -0.000002027 -0.000000612 39 1 0.000000774 -0.000002953 -0.000000223 40 1 0.000000025 -0.000002254 0.000001068 41 1 -0.000000000 -0.000001310 0.000000664 42 1 -0.000000281 0.000001305 -0.000000053 43 1 0.000000035 0.000001291 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003600 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000042 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -7.28D-12 DEPred=-8.80D-12 R= 8.27D-01 Trust test= 8.27D-01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.30941183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76102 0.23898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 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A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 -0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 -0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 -0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.12512 D93 3.13501 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 -0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 0.00000 -0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.142608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318274 7.278276 2 9 0 -1.117587 7.949376 3.830022 3 9 0 3.886698 9.618556 3.858105 4 8 0 3.104092 5.630770 4.900758 5 1 0 3.259491 5.388349 3.966183 6 7 0 5.281257 7.428701 0.957489 7 7 0 4.376820 6.028884 2.470977 8 7 0 4.959886 7.077843 3.090268 9 7 0 2.045530 7.545524 8.477220 10 7 0 -0.362082 9.394121 15.463708 11 6 0 4.592456 6.286004 1.193329 12 6 0 5.490422 7.901355 2.173729 13 6 0 4.932935 7.176714 4.541275 14 6 0 3.528687 6.933771 5.059553 15 6 0 2.414503 8.012837 4.918589 16 6 0 1.056034 7.523332 4.579233 17 6 0 0.112346 8.380442 4.146421 18 6 0 0.347014 9.811573 4.260693 19 6 0 1.636153 10.187597 4.203213 20 6 0 2.660904 9.352325 4.356319 21 6 0 3.059349 7.586269 6.291725 22 6 0 2.276072 6.926759 7.357083 23 6 0 0.975928 5.536114 8.857418 24 6 0 1.308886 6.770025 9.345533 25 6 0 0.949585 7.317670 10.667248 26 6 0 0.334634 6.521065 11.642177 27 6 0 -0.006393 7.050531 12.876479 28 6 0 0.270958 8.394684 13.152902 29 6 0 0.890051 9.199500 12.190643 30 6 0 1.225431 8.659666 10.957972 31 6 0 -0.079703 8.948474 14.433010 32 1 0 4.240140 5.626644 0.413492 33 1 0 6.002643 8.815450 2.436786 34 1 0 0.824404 6.471847 4.695391 35 1 0 -0.477007 10.448600 4.576560 36 1 0 3.686054 8.378492 6.689136 37 1 0 0.399308 4.753533 9.328250 38 1 0 0.125936 5.475443 11.443479 39 1 0 -0.481447 6.430882 13.628543 40 1 0 1.103109 10.239277 12.412100 41 1 0 1.704679 9.273139 10.204427 42 1 0 5.314119 8.155701 4.821086 43 1 0 5.575875 6.399890 4.964199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948764 5.275397 0.000000 4 O 2.827019 4.934063 4.195478 0.000000 5 H 3.702182 5.073087 4.277817 0.977930 0.000000 6 N 7.609707 7.033331 3.892792 4.849946 4.159665 7 N 5.593561 5.976939 3.879444 2.771673 1.973411 8 N 5.646102 6.184050 2.862957 2.969152 2.552050 9 N 2.567210 5.636032 5.387355 4.192603 5.145538 10 N 9.353633 11.747371 12.360928 11.736826 12.702563 11 C 6.846681 6.505655 4.324931 4.048406 3.204887 12 C 6.914548 6.812590 2.890991 4.276308 3.808562 13 C 4.691262 6.140986 2.742977 2.421537 2.515830 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671665 3.696575 2.422874 2.479938 2.917022 16 C 3.528525 2.338260 3.594808 2.807082 3.128771 17 C 4.628053 1.341141 3.982686 4.132828 4.346220 18 C 5.557219 2.407968 3.567730 5.048789 5.304165 19 C 5.759095 3.568191 2.346883 4.837983 5.071902 20 C 5.091411 4.064757 1.349692 3.787189 4.027855 21 C 2.868256 4.861957 3.276767 2.400160 3.206097 22 C 1.743937 5.000283 4.699227 2.898058 3.851237 23 C 1.714405 5.956623 7.080399 4.493685 5.400063 24 C 2.543601 6.139992 6.698590 4.927139 5.886536 25 C 3.989321 7.170768 7.764350 6.382784 7.345898 26 C 4.702002 8.073338 9.099637 7.342292 8.292088 27 C 6.078083 9.158661 10.152930 8.677728 9.634430 28 C 6.764620 9.436231 10.048119 9.152254 10.117568 29 C 6.301511 8.688694 8.864914 8.413099 9.369144 30 C 4.985030 7.536704 7.642639 7.028045 7.982733 31 C 8.198352 10.700410 11.314149 10.583362 11.548991 32 H 7.358985 6.765574 5.284472 4.628842 3.693246 33 H 7.415755 7.306768 2.672517 4.961345 4.648544 34 H 2.934999 2.589070 4.469952 2.438558 2.763216 35 H 6.161323 2.685848 4.499675 6.011727 6.319819 36 H 3.746356 5.606572 3.097218 3.329708 4.066619 37 H 2.445289 6.537958 8.108811 5.261946 6.110270 38 H 4.423423 8.101322 9.425848 7.190323 8.107818 39 H 6.776777 9.935871 11.167069 9.469452 10.413583 40 H 7.129246 9.155720 9.016901 9.036732 9.975721 41 H 4.920660 7.095814 6.719845 6.584384 7.511640 42 H 5.275675 6.510884 2.259382 3.356463 3.551140 43 H 4.719974 6.963454 3.799549 2.589456 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618918 6.142593 0.000000 10 N 15.688867 14.233520 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192211 14.598072 13 C 3.609480 2.431648 1.454621 4.895385 12.339111 14 C 4.488138 2.870345 2.438682 3.775505 11.377075 15 C 4.924408 3.711814 3.270465 3.608099 10.991675 16 C 5.565832 4.207819 4.201849 4.021678 11.134752 17 C 6.147580 5.150018 5.129412 4.815611 11.372494 18 C 6.398123 5.809575 5.488329 5.079275 11.233193 19 C 5.606515 5.273215 4.685767 5.041357 11.463913 20 C 4.703044 4.188573 3.472963 4.541480 11.511485 21 C 5.780638 4.331201 3.757641 2.409539 9.954888 22 C 7.087869 5.393826 5.042955 1.300279 8.874970 23 C 9.193836 7.252277 7.176968 2.307883 7.766438 24 C 9.304454 7.564459 7.249337 1.377683 6.863678 25 C 10.632738 8.976958 8.576167 2.459519 5.388706 26 C 11.809125 10.034561 9.738485 3.740806 4.831560 27 C 13.044714 11.337143 10.974270 4.879435 3.508943 28 C 13.219845 11.685831 11.179298 5.072689 2.596043 29 C 12.190248 10.801957 10.192242 4.226142 3.509796 30 C 10.861613 9.427691 8.851501 2.840423 4.833351 31 C 14.582156 13.094841 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182810 33 H 2.152160 3.226364 2.129239 7.332005 14.510178 34 H 5.894999 4.214724 4.477261 4.116572 11.220699 35 H 7.441442 6.893984 6.567410 5.477791 10.938698 36 H 6.024828 4.877569 4.033136 2.565619 9.716585 37 H 10.052839 8.029278 8.069306 3.351046 7.730370 38 H 11.846878 9.943948 9.783194 4.094968 5.635285 39 H 13.955645 12.176028 11.877791 5.845013 3.487529 40 H 12.512568 11.281424 10.571941 4.860838 3.489038 41 H 10.084628 8.801806 8.125697 2.466592 5.652095 42 H 3.931538 3.305282 2.069538 4.941994 12.125112 43 H 4.147165 2.791332 2.085828 5.110492 12.428373 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621133 1.516426 0.000000 15 C 4.647902 4.124070 2.680292 1.557453 0.000000 16 C 5.049912 5.058967 3.892550 2.586948 1.483312 17 C 5.760105 5.748456 4.984271 3.820740 2.455872 18 C 6.313647 5.870178 5.296402 4.363825 2.818296 19 C 5.746439 4.919461 4.477552 3.860361 2.418093 20 C 4.810169 3.856836 3.151129 2.664018 1.473462 21 C 5.480397 4.792420 2.596563 1.471149 1.575846 22 C 6.615744 6.176491 3.879456 2.616818 2.673010 23 C 8.507636 8.405160 6.081001 4.784747 4.870116 24 C 8.801963 8.378539 6.031586 4.829488 4.729144 25 C 10.202450 9.648821 7.308522 6.184285 5.972966 26 C 11.285510 10.869170 8.485108 7.328249 7.194295 27 C 12.578948 12.061830 9.689609 8.579904 8.373458 28 C 12.890045 12.166692 9.868009 8.845866 8.517306 29 C 11.963995 11.098971 8.885348 7.934001 7.524287 30 C 10.598084 9.794289 7.557694 6.563158 6.189219 31 C 14.290101 13.506026 11.229965 10.244081 9.880319 32 H 1.080290 3.136232 4.463325 4.878589 5.415049 33 H 3.151653 1.080343 2.873779 4.066950 4.436021 34 H 5.147542 5.493086 4.171405 2.767515 2.225507 35 H 7.380577 6.918979 6.322496 5.350971 3.796150 36 H 5.950124 4.885929 2.759038 2.183466 2.210291 37 H 9.279434 9.328203 7.024294 5.724353 5.842019 38 H 11.210370 10.981394 8.581491 7.379698 7.365467 39 H 13.431309 13.001472 10.604257 9.474263 9.314098 40 H 12.396158 11.381504 9.273443 8.418417 7.926506 41 H 9.922808 8.983638 6.847476 5.938802 5.480173 42 H 4.144537 2.665384 1.087203 2.176636 2.904770 43 H 3.898660 3.169924 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092061 4.135608 4.650919 4.581425 3.877635 23 C 4.717872 5.570410 6.309117 6.613155 6.136978 24 C 4.832082 5.572784 6.002650 6.183070 5.778277 25 C 6.092417 6.659702 6.901202 7.105744 6.848084 26 C 7.170085 7.726128 8.081701 8.394974 8.155445 27 C 8.378340 8.831573 9.054282 9.368281 9.219862 28 C 8.653519 9.007889 9.004706 9.229042 9.165631 29 C 7.795553 8.123127 7.972053 8.082824 8.033424 30 C 6.481377 6.907543 6.852156 6.937581 6.791331 31 C 10.020871 10.304051 10.217782 10.446451 10.450537 32 H 5.575783 6.209416 6.889921 6.476498 5.649829 33 H 5.543337 6.148796 6.025366 4.906045 3.891023 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370383 3.695236 2.727878 37 H 5.536807 6.331522 7.160072 7.571317 7.140294 38 H 7.223351 7.854060 8.393051 8.769641 8.466647 39 H 9.243771 9.698661 9.993600 10.365037 10.216817 40 H 8.290499 8.529849 8.197564 8.226338 8.252819 41 H 5.926665 6.327074 6.120550 6.070872 5.926297 42 H 4.311573 5.250155 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953600 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307775 7.332211 9.053351 9.470001 10.900772 33 H 5.003441 6.454751 8.788995 8.599180 9.773292 34 H 2.963984 3.065761 4.268610 4.684811 6.032757 35 H 4.862154 5.264420 6.676023 6.282072 6.995310 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292938 4.840251 2.722844 2.734354 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146679 42 H 2.751548 4.143828 6.478743 6.199404 7.343640 43 H 3.082649 4.110010 6.087921 6.127013 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627509 12.754986 11.378653 33 H 11.051233 12.174179 12.159950 11.019247 9.770191 34 H 6.964204 8.243501 8.690978 7.976416 6.645848 35 H 8.124483 8.980925 8.850517 7.836029 6.842587 36 H 6.262161 7.326722 7.310500 6.225614 4.935249 37 H 2.912492 4.246261 5.282274 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716924 9.742163 8.658652 7.391395 43 H 8.490034 9.705113 9.958725 9.056283 7.743272 31 32 33 34 35 31 C 0.000000 32 H 15.041359 0.000000 33 H 13.450726 4.167568 0.000000 34 H 10.088227 5.542227 6.116203 0.000000 35 H 9.977867 7.926782 7.016529 4.185971 0.000000 36 H 8.629797 6.874837 4.862098 3.974841 5.106800 37 H 6.624618 9.746138 9.766719 4.959505 7.468619 38 H 4.587105 11.773281 11.261077 6.856921 8.500023 39 H 2.673357 14.056236 13.152377 9.028186 9.903559 40 H 2.673816 13.231929 11.204446 8.591787 7.996016 41 H 4.601124 10.751181 8.889219 6.242724 6.149337 42 H 11.050380 5.193885 2.567922 4.796739 6.233323 43 H 11.319860 4.805313 3.522056 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611044 2.251684 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548774 6.332366 4.958548 4.300514 0.000000 41 H 4.133220 4.785240 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829332 10.683393 8.927339 43 H 3.234454 6.967946 8.516895 10.571801 9.498303 41 42 43 41 H 0.000000 42 H 6.577012 0.000000 43 H 7.120513 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267962 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490661562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1951 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2482 2424. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000000206 -0.000000778 2 9 -0.000000334 0.000000622 0.000000400 3 9 -0.000000604 0.000001450 0.000000635 4 8 0.000000090 0.000000957 -0.000000803 5 1 0.000000129 0.000001237 -0.000000958 6 7 -0.000000544 0.000002715 -0.000000274 7 7 -0.000000048 0.000002071 -0.000000820 8 7 -0.000000103 0.000001896 -0.000000366 9 7 0.000000144 -0.000000660 -0.000000036 10 7 0.000000396 -0.000003641 0.000000836 11 6 -0.000000256 0.000002400 -0.000000785 12 6 -0.000000588 0.000002413 -0.000000098 13 6 -0.000000129 0.000001330 -0.000000415 14 6 -0.000000045 0.000001017 -0.000000327 15 6 -0.000000298 0.000000712 0.000000059 16 6 -0.000000163 0.000000718 0.000000085 17 6 -0.000000330 0.000000736 0.000000494 18 6 -0.000000627 0.000000611 0.000000969 19 6 -0.000000625 0.000001015 0.000000997 20 6 -0.000000438 0.000000996 0.000000683 21 6 -0.000000047 0.000000352 -0.000000030 22 6 0.000000133 -0.000000102 -0.000000287 23 6 0.000000433 -0.000000890 -0.000000676 24 6 0.000000357 -0.000001044 -0.000000195 25 6 0.000000363 -0.000001611 0.000000008 26 6 0.000000559 -0.000002023 -0.000000289 27 6 0.000000552 -0.000002671 -0.000000081 28 6 0.000000405 -0.000002690 0.000000407 29 6 0.000000274 -0.000002178 0.000000657 30 6 0.000000191 -0.000001737 0.000000463 31 6 0.000000435 -0.000003098 0.000000912 32 1 -0.000000220 0.000002756 -0.000000939 33 1 -0.000000607 0.000002319 0.000000132 34 1 -0.000000007 0.000000620 -0.000000303 35 1 -0.000000655 0.000000466 0.000001291 36 1 -0.000000144 0.000000323 0.000000160 37 1 0.000000643 -0.000001206 -0.000000909 38 1 0.000000676 -0.000002031 -0.000000638 39 1 0.000000706 -0.000002938 -0.000000204 40 1 0.000000073 -0.000002227 0.000001119 41 1 0.000000041 -0.000001319 0.000000689 42 1 -0.000000256 0.000001274 -0.000000053 43 1 0.000000016 0.000001266 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000068 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 4.55D-11 DEPred=-1.14D-11 R=-3.98D+00 Trust test=-3.98D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.16310453D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708425D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 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2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96165 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 0.00000 0.00000 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0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 0.00001 0.00001 3.12876 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14040 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14094 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.977804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606883 5.318256 7.278292 2 9 0 -1.117586 7.949356 3.830057 3 9 0 3.886692 9.618565 3.858117 4 8 0 3.104110 5.630770 4.900758 5 1 0 3.259511 5.388346 3.966184 6 7 0 5.281206 7.428720 0.957471 7 7 0 4.376827 6.028880 2.470970 8 7 0 4.959881 7.077851 3.090254 9 7 0 2.045548 7.545519 8.477223 10 7 0 -0.362141 9.394147 15.463677 11 6 0 4.592435 6.286006 1.193319 12 6 0 5.490380 7.901377 2.173708 13 6 0 4.932945 7.176720 4.541261 14 6 0 3.528702 6.933772 5.059553 15 6 0 2.414512 8.012831 4.918596 16 6 0 1.056044 7.523320 4.579250 17 6 0 0.112347 8.380427 4.146448 18 6 0 0.347009 9.811558 4.260724 19 6 0 1.636145 10.187591 4.203237 20 6 0 2.660901 9.352324 4.356334 21 6 0 3.059370 7.586265 6.291730 22 6 0 2.276101 6.926751 7.357091 23 6 0 0.975968 5.536099 8.857430 24 6 0 1.308908 6.770017 9.345538 25 6 0 0.949594 7.317667 10.667246 26 6 0 0.334574 6.521084 11.642150 27 6 0 -0.006465 7.050556 12.876447 28 6 0 0.270940 8.394695 13.152888 29 6 0 0.890100 9.199489 12.190655 30 6 0 1.225493 8.659649 10.957989 31 6 0 -0.079741 8.948493 14.432988 32 1 0 4.240122 5.626639 0.413487 33 1 0 6.002584 8.815485 2.436757 34 1 0 0.824420 6.471833 4.695407 35 1 0 -0.477014 10.448579 4.576599 36 1 0 3.686072 8.378492 6.689136 37 1 0 0.399361 4.753511 9.328265 38 1 0 0.125826 5.475476 11.443436 39 1 0 -0.481575 6.430925 13.628490 40 1 0 1.103199 10.239254 12.412126 41 1 0 1.704791 9.273106 10.204464 42 1 0 5.314131 8.155705 4.821071 43 1 0 5.575889 6.399895 4.964177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122084 0.000000 3 F 5.948764 5.275400 0.000000 4 O 2.827016 4.934061 4.195480 0.000000 5 H 3.702182 5.073094 4.277825 0.977931 0.000000 6 N 7.609697 7.033303 3.892793 4.849937 4.159655 7 N 5.593561 5.976949 3.879465 2.771673 1.973409 8 N 5.646099 6.184046 2.862966 2.969150 2.552045 9 N 2.567209 5.636014 5.387345 4.192603 5.145540 10 N 9.353634 11.747307 12.360905 11.736829 12.702565 11 C 6.846676 6.505649 4.324948 4.048402 3.204881 12 C 6.914539 6.812562 2.890983 4.276301 3.808552 13 C 4.691260 6.140985 2.742981 2.421536 2.515825 14 C 3.350535 4.912338 2.963059 1.379605 1.912136 15 C 3.671670 3.696574 2.422874 2.479935 2.917025 16 C 3.528535 2.338260 3.594810 2.807079 3.128775 17 C 4.628064 1.341141 3.982688 4.132825 4.346227 18 C 5.557226 2.407967 3.567730 5.048786 5.304171 19 C 5.759101 3.568192 2.346883 4.837983 5.071909 20 C 5.091414 4.064757 1.349692 3.787189 4.027862 21 C 2.868256 4.861957 3.276764 2.400159 3.206099 22 C 1.743937 5.000279 4.699222 2.898057 3.851238 23 C 1.714405 5.956614 7.080394 4.493684 5.400064 24 C 2.543601 6.139971 6.698581 4.927139 5.886537 25 C 3.989321 7.170733 7.764337 6.382785 7.345899 26 C 4.702002 8.073260 9.099621 7.342299 8.292093 27 C 6.078083 9.158580 10.152912 8.677734 9.634434 28 C 6.764621 9.436181 10.048100 9.152255 10.117570 29 C 6.301512 8.688684 8.864896 8.413096 9.369143 30 C 4.985031 7.536707 7.642624 7.028041 7.982731 31 C 8.198353 10.700352 11.314128 10.583364 11.548993 32 H 7.358981 6.765574 5.284493 4.628839 3.693242 33 H 7.415744 7.306728 2.672489 4.961337 4.648535 34 H 2.935010 2.589071 4.469954 2.438554 2.763219 35 H 6.161330 2.685847 4.499675 6.011723 6.319825 36 H 3.746356 5.606570 3.097209 3.329708 4.066620 37 H 2.445288 6.537954 8.108807 5.261945 6.110269 38 H 4.423423 8.101215 9.425835 7.190335 8.107828 39 H 6.776776 9.935765 11.167050 9.469460 10.413590 40 H 7.129247 9.155732 9.016882 9.036726 9.975717 41 H 4.920661 7.095857 6.719833 6.584375 7.511634 42 H 5.275675 6.510889 2.259386 3.356463 3.551137 43 H 4.719966 6.963452 3.799552 2.589453 2.717504 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187173 6.618922 6.142596 0.000000 10 N 15.688858 14.233526 13.667140 7.617409 0.000000 11 C 1.354926 1.320982 2.088157 7.818457 15.422435 12 C 1.321511 2.198775 1.341523 7.192205 14.598070 13 C 3.609480 2.431647 1.454621 4.895393 12.339128 14 C 4.488131 2.870350 2.438682 3.775506 11.377077 15 C 4.924392 3.711821 3.270463 3.608094 10.991658 16 C 5.565809 4.207826 4.201844 4.021667 11.134719 17 C 6.147554 5.150028 5.129409 4.815595 11.372442 18 C 6.398101 5.809587 5.488328 5.079255 11.233133 19 C 5.606500 5.273231 4.685769 5.041341 11.463865 20 C 4.703033 4.188589 3.472966 4.541469 11.511455 21 C 5.780631 4.331206 3.757642 2.409539 9.954887 22 C 7.087860 5.393829 5.042955 1.300279 8.874971 23 C 9.193826 7.252278 7.176968 2.307883 7.766439 24 C 9.304446 7.564462 7.249340 1.377683 6.863679 25 C 10.632729 8.976962 8.576172 2.459519 5.388707 26 C 11.809121 10.034571 9.738499 3.740810 4.831560 27 C 13.044710 11.337151 10.974283 4.879437 3.508943 28 C 13.219837 11.685836 11.179304 5.072689 2.596043 29 C 12.190236 10.801957 10.192239 4.226139 3.509797 30 C 10.861601 9.427690 8.851497 2.840419 4.833351 31 C 14.582147 13.094846 12.552079 6.477370 1.157876 32 H 2.151109 2.100887 3.128762 8.574503 16.182804 33 H 2.152159 3.226364 2.129240 7.331997 14.510176 34 H 5.894976 4.214727 4.477255 4.116563 11.220672 35 H 7.441420 6.893996 6.567409 5.477769 10.938624 36 H 6.024824 4.877575 4.033138 2.565623 9.716591 37 H 10.052828 8.029277 8.069304 3.351046 7.730373 38 H 11.846880 9.943963 9.783217 4.094976 5.635285 39 H 13.955643 12.176040 11.877809 5.845016 3.487529 40 H 12.512552 11.281421 10.571932 4.860832 3.489039 41 H 10.084611 8.801801 8.125683 2.466584 5.652095 42 H 3.931539 3.305283 2.069539 4.942005 12.125134 43 H 4.147169 2.791323 2.085828 5.110504 12.428404 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537947 0.000000 14 C 4.061884 3.621124 1.516426 0.000000 15 C 4.647900 4.124051 2.680293 1.557452 0.000000 16 C 5.049906 5.058943 3.892550 2.586948 1.483311 17 C 5.760101 5.748428 4.984271 3.820740 2.455871 18 C 6.313647 5.870153 5.296403 4.363823 2.818294 19 C 5.746445 4.919439 4.477555 3.860361 2.418093 20 C 4.810176 3.856819 3.151132 2.664017 1.473462 21 C 5.480398 4.792412 2.596565 1.471149 1.575848 22 C 6.615742 6.176483 3.879459 2.616818 2.673010 23 C 8.507632 8.405153 6.081004 4.784748 4.870115 24 C 8.801960 8.378534 6.031594 4.829489 4.729139 25 C 10.202447 9.648816 7.308532 6.184286 5.972957 26 C 11.285509 10.869174 8.485134 7.328257 7.194277 27 C 12.578947 12.061833 9.689634 8.579911 8.373439 28 C 12.890043 12.166689 9.868023 8.845868 8.517293 29 C 11.963990 11.098959 8.885348 7.933996 7.524282 30 C 10.598079 9.794276 7.557690 6.563153 6.189217 31 C 14.290098 13.506022 11.229980 10.244083 9.880304 32 H 1.080290 3.136233 4.463326 4.878591 5.415051 33 H 3.151654 1.080343 2.873781 4.066939 4.435994 34 H 5.147533 5.493064 4.171404 2.767514 2.225507 35 H 7.380577 6.918953 6.322498 5.350970 3.796150 36 H 5.950126 4.885924 2.759042 2.183465 2.210291 37 H 9.279427 9.328195 7.024296 5.724353 5.842018 38 H 11.210373 10.981407 8.581529 7.379712 7.365445 39 H 13.431309 13.001481 10.604290 9.474273 9.314075 40 H 12.396152 11.381486 9.273434 8.418409 7.926505 41 H 9.922802 8.983616 6.847458 5.938791 5.480181 42 H 4.144540 2.665385 1.087203 2.176638 2.904775 43 H 3.898657 3.169934 1.093477 2.117804 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344090 0.000000 20 C 2.443464 2.735647 2.360961 1.330878 0.000000 21 C 2.636260 3.730667 4.053865 3.626882 2.650189 22 C 3.092059 4.135605 4.650913 4.581421 3.877631 23 C 4.717868 5.570403 6.309108 6.613148 6.136973 24 C 4.832070 5.572765 6.002629 6.183054 5.778265 25 C 6.092398 6.659673 6.901168 7.105718 6.848067 26 C 7.170045 7.726065 8.081635 8.394926 8.155418 27 C 8.378299 8.831508 9.054211 9.368229 9.219832 28 C 8.653493 9.007848 9.004658 9.229004 9.165606 29 C 7.795547 8.123116 7.972037 8.082807 8.033410 30 C 6.481378 6.907543 6.852152 6.937573 6.791322 31 C 10.020842 10.304004 10.217727 10.446408 10.450510 32 H 5.575782 6.209418 6.889928 6.476510 5.649841 33 H 5.543305 6.148757 6.025326 4.906008 3.890991 34 H 1.082944 2.109771 3.401563 3.835099 3.432909 35 H 3.302637 2.193087 1.088387 2.161702 3.331187 36 H 3.478504 4.385975 4.370379 3.695231 2.727873 37 H 5.536805 6.331518 7.160066 7.571313 7.140290 38 H 7.223296 7.853977 8.392966 8.769582 8.466615 39 H 9.243718 9.698578 9.993511 10.364973 10.216781 40 H 8.290504 8.529857 8.197567 8.226333 8.252810 41 H 5.926689 6.327109 6.120583 6.070891 5.926301 42 H 4.311578 5.250160 5.265752 4.247100 2.947458 43 H 4.673249 5.868686 6.282952 5.517903 4.193264 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098042 4.721846 3.022623 2.507134 1.401154 27 C 7.283188 5.974004 4.405820 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488878 5.518123 4.953603 3.764627 2.421892 30 C 5.127303 4.131971 3.772423 2.485491 1.400559 31 C 8.831181 7.726950 6.621617 5.705809 4.230831 32 H 6.307777 7.332210 9.053346 9.469998 10.900768 33 H 5.003429 6.454741 8.788986 8.599174 9.773286 34 H 2.963985 3.065760 4.268606 4.684801 6.032741 35 H 4.862153 5.264414 6.676012 6.282047 6.995270 36 H 1.085500 2.131135 4.486130 3.910827 4.943584 37 H 4.931601 3.482909 1.080095 2.212210 2.944576 38 H 6.292947 4.840258 2.722837 2.734355 2.162113 39 H 8.228071 6.868848 5.068349 4.654513 3.406394 40 H 6.951561 6.156441 5.896755 4.634855 3.406445 41 H 4.470996 3.733539 4.038677 2.675805 2.146679 42 H 2.751554 4.143833 6.478749 6.199415 7.343655 43 H 3.082651 4.110014 6.087925 6.127025 7.400670 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922089 13.243353 13.627505 12.754983 11.378650 33 H 11.051239 12.174184 12.159946 11.019232 9.770174 34 H 6.964166 8.243464 8.690956 7.976412 6.645851 35 H 8.124402 8.980838 8.850459 7.836011 6.842583 36 H 6.262176 7.326736 7.310505 6.225609 4.935242 37 H 2.912487 4.246258 5.282278 5.310444 4.312355 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602040 9.716953 9.742180 8.658655 7.391393 43 H 8.490076 9.705156 9.958750 9.056286 7.743270 31 32 33 34 35 31 C 0.000000 32 H 15.041354 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088203 5.542221 6.116174 0.000000 35 H 9.977800 7.926789 7.016489 4.185971 0.000000 36 H 8.629802 6.874841 4.862090 3.974841 5.106796 37 H 6.624622 9.746131 9.766710 4.959504 7.468612 38 H 4.587105 11.773277 11.261093 6.856869 8.499919 39 H 2.673357 14.056230 13.152389 9.028137 9.903449 40 H 2.673816 13.231925 11.204422 8.591794 7.996022 41 H 4.601124 10.751179 8.889191 6.242747 6.149380 42 H 11.050399 5.193888 2.567923 4.796741 6.233330 43 H 11.319889 4.805308 3.522073 4.759609 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611068 2.251667 0.000000 39 H 8.325679 4.699117 2.460951 0.000000 40 H 6.548762 6.332375 4.958548 4.300514 0.000000 41 H 4.133199 4.785250 4.295367 4.958039 2.483773 42 H 2.487947 7.486301 8.829375 10.683431 8.927331 43 H 3.234461 6.967947 8.516955 10.571856 9.498294 41 42 43 41 H 0.000000 42 H 6.576993 0.000000 43 H 7.120488 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267973 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5499684906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000069 -0.000043 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2343 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2496 1726. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000000338 -0.000000980 2 9 -0.000000357 0.000000622 0.000000391 3 9 -0.000000630 0.000001350 0.000000649 4 8 0.000000467 0.000000851 -0.000000963 5 1 0.000000017 0.000001453 -0.000000644 6 7 -0.000000357 0.000003140 -0.000000633 7 7 0.000000003 0.000001606 -0.000000682 8 7 -0.000000774 0.000001924 -0.000000711 9 7 0.000000096 -0.000000472 0.000000070 10 7 0.000000592 -0.000003587 0.000001059 11 6 -0.000000275 0.000002874 -0.000000075 12 6 -0.000000160 0.000001953 -0.000000427 13 6 -0.000000248 0.000001396 -0.000000339 14 6 -0.000000180 0.000000260 -0.000000419 15 6 -0.000000007 0.000001329 0.000000552 16 6 -0.000000281 0.000000703 0.000000070 17 6 -0.000000325 0.000000335 0.000000500 18 6 -0.000000503 0.000001154 0.000000984 19 6 -0.000000569 0.000000841 0.000000994 20 6 -0.000000614 0.000000917 0.000000518 21 6 -0.000000083 0.000000459 -0.000000516 22 6 0.000000178 -0.000000305 -0.000000070 23 6 0.000000749 -0.000000961 -0.000000809 24 6 0.000000283 -0.000001001 -0.000000245 25 6 0.000000321 -0.000001532 -0.000000012 26 6 0.000000602 -0.000002166 -0.000000368 27 6 0.000000514 -0.000002526 0.000000159 28 6 0.000000468 -0.000002648 0.000000386 29 6 0.000000175 -0.000002051 0.000000747 30 6 0.000000142 -0.000001728 0.000000480 31 6 0.000000181 -0.000003282 0.000000566 32 1 -0.000000201 0.000002797 -0.000000830 33 1 -0.000000562 0.000002284 0.000000179 34 1 -0.000000010 0.000000699 -0.000000332 35 1 -0.000000698 0.000000408 0.000001297 36 1 -0.000000145 0.000000281 0.000000234 37 1 0.000000718 -0.000001140 -0.000000926 38 1 0.000000777 -0.000001979 -0.000000584 39 1 0.000000790 -0.000002941 -0.000000213 40 1 0.000000036 -0.000002307 0.000001088 41 1 0.000000009 -0.000001324 0.000000660 42 1 -0.000000373 0.000001353 -0.000000044 43 1 0.000000129 0.000001300 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000107 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -9.23D-11 DEPred=-3.98D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.14827887D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27405 0.72595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 -0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 -0.00000 2.05451 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 -0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 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0.00000 0.01732 D91 0.00725 -0.00000 0.00000 -0.00000 0.00000 0.00725 D92 -3.12513 0.00000 0.00001 -0.00000 0.00001 -3.12512 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 -0.00000 0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D99 3.12876 -0.00000 -0.00001 0.00000 -0.00001 3.12875 D100 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.144114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606821 5.318283 7.278272 2 9 0 -1.117586 7.949357 3.829996 3 9 0 3.886691 9.618566 3.858111 4 8 0 3.104095 5.630776 4.900761 5 1 0 3.259510 5.388347 3.966191 6 7 0 5.281245 7.428701 0.957493 7 7 0 4.376854 6.028866 2.470990 8 7 0 4.959890 7.077847 3.090274 9 7 0 2.045526 7.545528 8.477221 10 7 0 -0.362059 9.394111 15.463722 11 6 0 4.592480 6.285984 1.193340 12 6 0 5.490398 7.901369 2.173729 13 6 0 4.932934 7.176726 4.541280 14 6 0 3.528685 6.933779 5.059555 15 6 0 2.414496 8.012839 4.918584 16 6 0 1.056032 7.523327 4.579223 17 6 0 0.112342 8.380431 4.146402 18 6 0 0.347002 9.811563 4.260670 19 6 0 1.636140 10.187595 4.203199 20 6 0 2.660893 9.352328 4.356315 21 6 0 3.059341 7.586278 6.291724 22 6 0 2.276065 6.926766 7.357082 23 6 0 0.975918 5.536121 8.857414 24 6 0 1.308880 6.770029 9.345532 25 6 0 0.949585 7.317671 10.667250 26 6 0 0.334603 6.521074 11.642166 27 6 0 -0.006417 7.050537 12.876472 28 6 0 0.270972 8.394679 13.152911 29 6 0 0.890095 9.199487 12.190665 30 6 0 1.225468 8.659656 10.957990 31 6 0 -0.079683 8.948466 14.433022 32 1 0 4.240183 5.626608 0.413508 33 1 0 6.002592 8.815483 2.436779 34 1 0 0.824406 6.471841 4.695382 35 1 0 -0.477025 10.448587 4.576529 36 1 0 3.686041 8.378505 6.689134 37 1 0 0.399299 4.753539 9.328245 38 1 0 0.125873 5.475461 11.443455 39 1 0 -0.481496 6.430895 13.628526 40 1 0 1.103182 10.239255 12.412134 41 1 0 1.704739 9.273123 10.204455 42 1 0 5.314114 8.155714 4.821088 43 1 0 5.575875 6.399905 4.964209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122065 0.000000 3 F 5.948759 5.275399 0.000000 4 O 2.827019 4.934060 4.195478 0.000000 5 H 3.702184 5.073096 4.277825 0.977930 0.000000 6 N 7.609698 7.033307 3.892798 4.849937 4.159655 7 N 5.593565 5.976961 3.879473 2.771675 1.973410 8 N 5.646101 6.184047 2.862968 2.969150 2.552045 9 N 2.567209 5.636050 5.387350 4.192601 5.145540 10 N 9.353634 11.747413 12.360924 11.736824 12.702564 11 C 6.846678 6.505661 4.324956 4.048402 3.204881 12 C 6.914540 6.812560 2.890983 4.276300 3.808551 13 C 4.691264 6.140984 2.742978 2.421537 2.515825 14 C 3.350536 4.912337 2.963058 1.379605 1.912136 15 C 3.671662 3.696574 2.422873 2.479937 2.917029 16 C 3.528520 2.338260 3.594809 2.807080 3.128780 17 C 4.628048 1.341141 3.982687 4.132825 4.346230 18 C 5.557214 2.407968 3.567730 5.048787 5.304174 19 C 5.759092 3.568192 2.346883 4.837983 5.071912 20 C 5.091407 4.064757 1.349692 3.787189 4.027864 21 C 2.868256 4.861960 3.276763 2.400160 3.206099 22 C 1.743937 5.000289 4.699223 2.898057 3.851239 23 C 1.714405 5.956627 7.080394 4.493684 5.400065 24 C 2.543601 6.140008 6.698586 4.927137 5.886537 25 C 3.989321 7.170792 7.764346 6.382783 7.345899 26 C 4.702002 8.073342 9.099631 7.342292 8.292089 27 C 6.078083 9.158674 10.152925 8.677728 9.634431 28 C 6.764621 9.436268 10.048115 9.152252 10.117570 29 C 6.301512 8.688751 8.864912 8.413096 9.369145 30 C 4.985031 7.536758 7.642637 7.028042 7.982734 31 C 8.198353 10.700450 11.314146 10.583360 11.548992 32 H 7.358984 6.765593 5.284503 4.628840 3.693243 33 H 7.415744 7.306720 2.672483 4.961335 4.648533 34 H 2.934994 2.589070 4.469953 2.438555 2.763225 35 H 6.161319 2.685848 4.499675 6.011726 6.319829 36 H 3.746358 5.606574 3.097209 3.329707 4.066619 37 H 2.445288 6.537961 8.108807 5.261946 6.110271 38 H 4.423422 8.101303 9.425842 7.190325 8.107820 39 H 6.776777 9.935870 11.167063 9.469452 10.413585 40 H 7.129247 9.155793 9.016900 9.036728 9.975722 41 H 4.920661 7.095886 6.719845 6.584380 7.511640 42 H 5.275679 6.510884 2.259380 3.356463 3.551136 43 H 4.719977 6.963452 3.799549 2.589456 2.717506 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187175 6.618925 6.142592 0.000000 10 N 15.688863 14.233526 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192202 14.598063 13 C 3.609480 2.431647 1.454621 4.895383 12.339104 14 C 4.488132 2.870353 2.438682 3.775505 11.377074 15 C 4.924399 3.711834 3.270467 3.608104 10.991684 16 C 5.565816 4.207840 4.201848 4.021689 11.134771 17 C 6.147560 5.150041 5.129411 4.815627 11.372526 18 C 6.398107 5.809601 5.488330 5.079291 11.233227 19 C 5.606505 5.273243 4.685771 5.041367 11.463935 20 C 4.703039 4.188600 3.472969 4.541483 11.511493 21 C 5.780633 4.331210 3.757642 2.409539 9.954887 22 C 7.087862 5.393833 5.042955 1.300279 8.874971 23 C 9.193828 7.252281 7.176967 2.307883 7.766439 24 C 9.304448 7.564464 7.249336 1.377683 6.863679 25 C 10.632732 8.976963 8.576166 2.459519 5.388707 26 C 11.809120 10.034567 9.738487 3.740808 4.831560 27 C 13.044710 11.337148 10.974270 4.879436 3.508943 28 C 13.219840 11.685836 11.179296 5.072689 2.596043 29 C 12.190244 10.801963 10.192237 4.226141 3.509797 30 C 10.861608 9.427696 8.851496 2.840421 4.833351 31 C 14.582152 13.094847 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574511 16.182820 33 H 2.152160 3.226364 2.129239 7.331991 14.510163 34 H 5.894982 4.214740 4.477258 4.116582 11.220718 35 H 7.441425 6.894010 6.567411 5.477811 10.938743 36 H 6.024825 4.877578 4.033137 2.565617 9.716582 37 H 10.052830 8.029281 8.069304 3.351046 7.730372 38 H 11.846874 9.943954 9.783199 4.094971 5.635285 39 H 13.955640 12.176034 11.877793 5.845014 3.487529 40 H 12.512563 11.281429 10.571933 4.860835 3.489038 41 H 10.084622 8.801811 8.125689 2.466589 5.652095 42 H 3.931539 3.305284 2.069538 4.941993 12.125107 43 H 4.147168 2.791319 2.085827 5.110486 12.428358 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621124 1.516426 0.000000 15 C 4.647912 4.124054 2.680294 1.557453 0.000000 16 C 5.049919 5.058944 3.892550 2.586948 1.483311 17 C 5.760115 5.748428 4.984270 3.820740 2.455871 18 C 6.313660 5.870152 5.296403 4.363824 2.818295 19 C 5.746457 4.919439 4.477554 3.860361 2.418094 20 C 4.810188 3.856820 3.151131 2.664017 1.473461 21 C 5.480402 4.792411 2.596563 1.471149 1.575847 22 C 6.615746 6.176482 3.879456 2.616818 2.673011 23 C 8.507635 8.405152 6.081001 4.784747 4.870116 24 C 8.801964 8.378531 6.031584 4.829488 4.729148 25 C 10.202452 9.648812 7.308519 6.184284 5.972971 26 C 11.285511 10.869164 8.485111 7.328250 7.194295 27 C 12.578949 12.061824 9.689610 8.579905 8.373460 28 C 12.890049 12.166684 9.868003 8.845865 8.517314 29 C 11.964000 11.098959 8.885336 7.933997 7.524300 30 C 10.598089 9.794277 7.557682 6.563154 6.189232 31 C 14.290106 13.506017 11.229958 10.244080 9.880328 32 H 1.080290 3.136232 4.463325 4.878594 5.415066 33 H 3.151653 1.080343 2.873781 4.066937 4.435991 34 H 5.147545 5.493065 4.171404 2.767514 2.225507 35 H 7.380590 6.918952 6.322498 5.350972 3.796151 36 H 5.950129 4.885923 2.759039 2.183465 2.210291 37 H 9.279431 9.328195 7.024295 5.724353 5.842018 38 H 11.210370 10.981392 8.581501 7.379702 7.365462 39 H 13.431310 13.001468 10.604261 9.474265 9.314097 40 H 12.396165 11.381490 9.273426 8.418412 7.926523 41 H 9.922814 8.983623 6.847458 5.938797 5.480192 42 H 4.144539 2.665385 1.087203 2.176637 2.904772 43 H 3.898654 3.169934 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730669 4.053869 3.626884 2.650189 22 C 3.092064 4.135614 4.650924 4.581428 3.877634 23 C 4.717873 5.570413 6.309120 6.613155 6.136976 24 C 4.832090 5.572796 6.002663 6.183078 5.778278 25 C 6.092429 6.659722 6.901222 7.105757 6.848088 26 C 7.170086 7.726130 8.081704 8.394975 8.155443 27 C 8.378345 8.831582 9.054292 9.368287 9.219862 28 C 8.653537 9.007917 9.004737 9.229062 9.165638 29 C 7.795581 8.123172 7.972101 8.082856 8.033438 30 C 6.481406 6.907586 6.852203 6.937612 6.791344 31 C 10.020890 10.304082 10.217815 10.446472 10.450545 32 H 5.575800 6.209437 6.889946 6.476526 5.649856 33 H 5.543300 6.148749 6.025317 4.905999 3.890985 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385979 4.370386 3.695237 2.727876 37 H 5.536807 6.331523 7.160074 7.571317 7.140291 38 H 7.223339 7.854045 8.393037 8.769631 8.466639 39 H 9.243770 9.698660 9.993600 10.365036 10.216813 40 H 8.290536 8.529908 8.197627 8.226381 8.252838 41 H 5.926706 6.327135 6.120616 6.070918 5.926318 42 H 4.311574 5.250155 5.265748 4.247095 2.947453 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307782 7.332216 9.053351 9.470006 10.900778 33 H 5.003426 6.454737 8.788983 8.599167 9.773278 34 H 2.963985 3.065765 4.268611 4.684819 6.032769 35 H 4.862159 5.264427 6.676027 6.282088 6.995336 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751551 4.143829 6.478745 6.199404 7.343639 43 H 3.082648 4.110008 6.087920 6.127008 7.400644 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627518 12.754998 11.378664 33 H 11.051224 12.174169 12.159935 11.019227 9.770170 34 H 6.964204 8.243506 8.690995 7.976442 6.645874 35 H 8.124489 8.980939 8.850557 7.836091 6.842646 36 H 6.262165 7.326724 7.310497 6.225605 4.935240 37 H 2.912490 4.246260 5.282276 5.310441 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716927 9.742159 8.658641 7.391384 43 H 8.490037 9.705112 9.958712 9.056260 7.743250 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450710 4.167569 0.000000 34 H 10.088245 5.542237 6.116171 0.000000 35 H 9.977911 7.926807 7.016480 4.185971 0.000000 36 H 8.629793 6.874845 4.862086 3.974842 5.106805 37 H 6.624621 9.746136 9.766707 4.959506 7.468622 38 H 4.587105 11.773280 11.261073 6.856910 8.500008 39 H 2.673357 14.056238 13.152370 9.028184 9.903560 40 H 2.673816 13.231943 11.204421 8.591821 7.996098 41 H 4.601125 10.751195 8.889193 6.242760 6.149419 42 H 11.050375 5.193888 2.567922 4.796739 6.233327 43 H 11.319846 4.805304 3.522074 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611053 2.251677 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548762 6.332370 4.958548 4.300514 0.000000 41 H 4.133204 4.785244 4.295367 4.958039 2.483773 42 H 2.487942 7.486299 8.829346 10.683401 8.927322 43 H 3.234454 6.967946 8.516909 10.571806 9.498272 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120481 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267955 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485833443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000065 0.000038 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3154 2971. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000316 -0.000000300 -0.000000784 2 9 -0.000000088 0.000000687 0.000000508 3 9 -0.000000457 0.000001409 0.000000562 4 8 0.000000228 0.000000864 -0.000000822 5 1 0.000000048 0.000001343 -0.000000897 6 7 -0.000000450 0.000002863 -0.000000611 7 7 0.000000072 0.000002153 -0.000000616 8 7 -0.000000515 0.000001715 -0.000000600 9 7 0.000000066 -0.000000461 -0.000000056 10 7 0.000000387 -0.000003568 0.000000923 11 6 -0.000000427 0.000002639 -0.000000518 12 6 -0.000000326 0.000002107 0.000000031 13 6 -0.000000047 0.000001315 -0.000000499 14 6 -0.000000009 0.000000713 -0.000000371 15 6 0.000000065 0.000000847 0.000000287 16 6 -0.000000290 0.000000700 -0.000000036 17 6 -0.000000670 0.000000894 0.000000331 18 6 -0.000000463 0.000000729 0.000001096 19 6 -0.000000827 0.000000794 0.000001080 20 6 -0.000000683 0.000001163 0.000000538 21 6 -0.000000059 0.000000401 -0.000000217 22 6 0.000000167 -0.000000194 -0.000000125 23 6 0.000000598 -0.000001039 -0.000000669 24 6 0.000000312 -0.000001108 -0.000000347 25 6 0.000000379 -0.000001611 -0.000000002 26 6 0.000000470 -0.000002158 -0.000000128 27 6 0.000000552 -0.000002444 0.000000018 28 6 0.000000370 -0.000002589 0.000000576 29 6 0.000000134 -0.000002244 0.000000855 30 6 0.000000259 -0.000001534 0.000000554 31 6 0.000000480 -0.000003362 0.000000378 32 1 -0.000000267 0.000002787 -0.000000921 33 1 -0.000000529 0.000002336 0.000000136 34 1 -0.000000025 0.000000511 -0.000000292 35 1 -0.000000587 0.000000368 0.000001297 36 1 -0.000000143 0.000000345 0.000000204 37 1 0.000000701 -0.000001163 -0.000000927 38 1 0.000000700 -0.000002001 -0.000000643 39 1 0.000000722 -0.000002928 -0.000000282 40 1 0.000000072 -0.000002283 0.000001066 41 1 0.000000056 -0.000001339 0.000000681 42 1 -0.000000305 0.000001302 -0.000000037 43 1 0.000000012 0.000001343 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000104 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 3.00D-11 DEPred=-3.14D-11 R=-9.55D-01 Trust test=-9.55D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.42772110D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27817 0.72183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 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1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 0.00000 1.94968 A9 1.99928 0.00000 -0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 -0.00000 0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 -0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 0.00000 2.14188 A15 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A16 1.88750 0.00000 -0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 0.00000 1.96164 A19 1.87389 0.00000 -0.00000 0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 -0.00000 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0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.311978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606866 5.318263 7.278285 2 9 0 -1.117590 7.949362 3.830050 3 9 0 3.886689 9.618560 3.858103 4 8 0 3.104106 5.630770 4.900759 5 1 0 3.259506 5.388347 3.966185 6 7 0 5.281229 7.428710 0.957478 7 7 0 4.376826 6.028881 2.470974 8 7 0 4.959883 7.077849 3.090260 9 7 0 2.045541 7.545522 8.477221 10 7 0 -0.362114 9.394135 15.463690 11 6 0 4.592446 6.286003 1.193324 12 6 0 5.490399 7.901367 2.173715 13 6 0 4.932941 7.176721 4.541266 14 6 0 3.528697 6.933773 5.059553 15 6 0 2.414507 8.012832 4.918592 16 6 0 1.056038 7.523324 4.579244 17 6 0 0.112343 8.380432 4.146442 18 6 0 0.347007 9.811563 4.260718 19 6 0 1.636145 10.187592 4.203229 20 6 0 2.660899 9.352323 4.356324 21 6 0 3.059362 7.586269 6.291727 22 6 0 2.276090 6.926755 7.357087 23 6 0 0.975956 5.536104 8.857425 24 6 0 1.308900 6.770021 9.345535 25 6 0 0.949590 7.317669 10.667246 26 6 0 0.334590 6.521079 11.642156 27 6 0 -0.006445 7.050548 12.876455 28 6 0 0.270946 8.394691 13.152893 29 6 0 0.890087 9.199491 12.190652 30 6 0 1.225475 8.659654 10.957984 31 6 0 -0.079726 8.948485 14.432996 32 1 0 4.240131 5.626638 0.413491 33 1 0 6.002611 8.815470 2.436767 34 1 0 0.824413 6.471837 4.695400 35 1 0 -0.477014 10.448586 4.576594 36 1 0 3.686063 8.378495 6.689134 37 1 0 0.399346 4.753517 9.328259 38 1 0 0.125855 5.475467 11.443446 39 1 0 -0.481538 6.430912 13.628504 40 1 0 1.103175 10.239260 12.412120 41 1 0 1.704759 9.273117 10.204454 42 1 0 5.314124 8.155709 4.821075 43 1 0 5.575885 6.399899 4.964187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122077 0.000000 3 F 5.948764 5.275397 0.000000 4 O 2.827016 4.934066 4.195478 0.000000 5 H 3.702181 5.073096 4.277820 0.977931 0.000000 6 N 7.609701 7.033324 3.892790 4.849941 4.159659 7 N 5.593559 5.976951 3.879453 2.771672 1.973409 8 N 5.646098 6.184053 2.862960 2.969151 2.552047 9 N 2.567209 5.636017 5.387353 4.192602 5.145538 10 N 9.353634 11.747327 12.360921 11.736827 12.702563 11 C 6.846676 6.505659 4.324936 4.048403 3.204883 12 C 6.914542 6.812582 2.890986 4.276304 3.808557 13 C 4.691260 6.140988 2.742979 2.421536 2.515827 14 C 3.350535 4.912339 2.963059 1.379605 1.912135 15 C 3.671668 3.696574 2.422874 2.479937 2.917024 16 C 3.528530 2.338260 3.594808 2.807082 3.128776 17 C 4.628058 1.341141 3.982686 4.132829 4.346228 18 C 5.557221 2.407968 3.567730 5.048789 5.304172 19 C 5.759097 3.568191 2.346883 4.837984 5.071908 20 C 5.091413 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861956 3.276768 2.400160 3.206098 22 C 1.743937 5.000278 4.699227 2.898056 3.851237 23 C 1.714405 5.956614 7.080398 4.493683 5.400062 24 C 2.543601 6.139974 6.698588 4.927138 5.886535 25 C 3.989322 7.170740 7.764347 6.382784 7.345898 26 C 4.702002 8.073278 9.099631 7.342295 8.292090 27 C 6.078083 9.158600 10.152924 8.677731 9.634431 28 C 6.764621 9.436193 10.048113 9.152254 10.117568 29 C 6.301512 8.688685 8.864910 8.413096 9.369143 30 C 4.985031 7.536705 7.642636 7.028041 7.982731 31 C 8.198353 10.700368 11.314143 10.583362 11.548991 32 H 7.358980 6.765582 5.284478 4.628839 3.693243 33 H 7.415749 7.306753 2.672504 4.961341 4.648539 34 H 2.935007 2.589071 4.469952 2.438558 2.763220 35 H 6.161323 2.685848 4.499675 6.011726 6.319826 36 H 3.746356 5.606568 3.097217 3.329708 4.066620 37 H 2.445288 6.537953 8.108811 5.261943 6.110267 38 H 4.423423 8.101241 9.425843 7.190330 8.107823 39 H 6.776776 9.935792 11.167062 9.469456 10.413586 40 H 7.129248 9.155728 9.016897 9.036727 9.975718 41 H 4.920662 7.095844 6.719845 6.584378 7.511636 42 H 5.275675 6.510887 2.259385 3.356463 3.551138 43 H 4.719968 6.963455 3.799550 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618919 6.142594 0.000000 10 N 15.688863 14.233522 13.667137 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422435 12 C 1.321511 2.198775 1.341523 7.192208 14.598072 13 C 3.609480 2.431648 1.454621 4.895389 12.339120 14 C 4.488135 2.870347 2.438682 3.775506 11.377076 15 C 4.924401 3.711818 3.270464 3.608096 10.991666 16 C 5.565823 4.207825 4.201848 4.021670 11.134732 17 C 6.147573 5.150028 5.129414 4.815597 11.372458 18 C 6.398119 5.809587 5.488332 5.079258 11.233151 19 C 5.606512 5.273226 4.685770 5.041344 11.463882 20 C 4.703039 4.188582 3.472964 4.541474 11.511469 21 C 5.780635 4.331203 3.757641 2.409539 9.954887 22 C 7.087864 5.393827 5.042954 1.300279 8.874970 23 C 9.193830 7.252275 7.176967 2.307883 7.766439 24 C 9.304449 7.564459 7.249338 1.377683 6.863679 25 C 10.632734 8.976959 8.576170 2.459519 5.388706 26 C 11.809123 10.034566 9.738494 3.740809 4.831560 27 C 13.044713 11.337147 10.974278 4.879437 3.508943 28 C 13.219841 11.685833 11.179302 5.072689 2.596043 29 C 12.190242 10.801956 10.192240 4.226140 3.509796 30 C 10.861607 9.427689 8.851498 2.840420 4.833351 31 C 14.582152 13.094843 12.552076 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574502 16.182806 33 H 2.152159 3.226364 2.129240 7.332003 14.510180 34 H 5.894988 4.214726 4.477258 4.116567 11.220684 35 H 7.441439 6.893996 6.567412 5.477770 10.938644 36 H 6.024827 4.877573 4.033138 2.565621 9.716588 37 H 10.052832 8.029275 8.069303 3.351046 7.730373 38 H 11.846880 9.943956 9.783209 4.094974 5.635285 39 H 13.955644 12.176034 11.877803 5.845015 3.487530 40 H 12.512560 11.281421 10.571935 4.860834 3.489038 41 H 10.084619 8.801802 8.125687 2.466586 5.652095 42 H 3.931538 3.305283 2.069538 4.942001 12.125124 43 H 4.147167 2.791327 2.085828 5.110498 12.428389 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621129 1.516426 0.000000 15 C 4.647900 4.124062 2.680292 1.557452 0.000000 16 C 5.049911 5.058957 3.892551 2.586949 1.483312 17 C 5.760109 5.748447 4.984272 3.820741 2.455871 18 C 6.313654 5.870171 5.296403 4.363823 2.818294 19 C 5.746446 4.919454 4.477553 3.860360 2.418092 20 C 4.810173 3.856829 3.151130 2.664017 1.473462 21 C 5.480397 4.792416 2.596564 1.471149 1.575847 22 C 6.615742 6.176487 3.879457 2.616818 2.673010 23 C 8.507632 8.405156 6.081002 4.784746 4.870115 24 C 8.801960 8.378537 6.031590 4.829488 4.729141 25 C 10.202447 9.648819 7.308528 6.184286 5.972961 26 C 11.285508 10.869174 8.485125 7.328254 7.194283 27 C 12.578946 12.061834 9.689625 8.579908 8.373445 28 C 12.890043 12.166692 9.868017 8.845867 8.517299 29 C 11.963992 11.098965 8.885346 7.933998 7.524286 30 C 10.598081 9.794282 7.557689 6.563154 6.189220 31 C 14.290099 13.506025 11.229973 10.244082 9.880311 32 H 1.080290 3.136232 4.463325 4.878589 5.415050 33 H 3.151653 1.080343 2.873780 4.066945 4.436009 34 H 5.147538 5.493075 4.171405 2.767515 2.225507 35 H 7.380585 6.918972 6.322496 5.350969 3.796149 36 H 5.950125 4.885928 2.759040 2.183466 2.210291 37 H 9.279427 9.328198 7.024293 5.724352 5.842018 38 H 11.210371 10.981404 8.581516 7.379707 7.365451 39 H 13.431308 13.001480 10.604278 9.474270 9.314082 40 H 12.396154 11.381494 9.273435 8.418411 7.926509 41 H 9.922804 8.983626 6.847461 5.938795 5.480182 42 H 4.144538 2.665384 1.087203 2.176637 2.904772 43 H 3.898658 3.169928 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730665 4.053862 3.626880 2.650190 22 C 3.092059 4.135604 4.650912 4.581420 3.877633 23 C 4.717869 5.570403 6.309108 6.613148 6.136976 24 C 4.832073 5.572768 6.002631 6.183057 5.778271 25 C 6.092404 6.659679 6.901175 7.105725 6.848075 26 C 7.170056 7.726081 8.081650 8.394939 8.155428 27 C 8.378311 8.831525 9.054229 9.368244 9.219844 28 C 8.653502 9.007858 9.004670 9.229016 9.165618 29 C 7.795550 8.123119 7.972040 8.082813 8.033419 30 C 6.481380 6.907542 6.852152 6.937576 6.791329 31 C 10.020852 10.304018 10.217742 10.446422 10.450523 32 H 5.575784 6.209423 6.889932 6.476509 5.649836 33 H 5.543323 6.148780 6.025351 4.906031 3.891009 34 H 1.082944 2.109771 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331187 36 H 3.478504 4.385974 4.370376 3.695230 2.727875 37 H 5.536805 6.331517 7.160065 7.571312 7.140292 38 H 7.223311 7.853997 8.392986 8.769597 8.466626 39 H 9.243734 9.698599 9.993534 10.364991 10.216794 40 H 8.290505 8.529855 8.197565 8.226337 8.252818 41 H 5.926685 6.327099 6.120573 6.070887 5.926305 42 H 4.311576 5.250157 5.265748 4.247095 2.947453 43 H 4.673251 5.868688 6.282951 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721845 3.022624 2.507134 1.401154 27 C 7.283187 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488879 5.518124 4.953603 3.764628 2.421893 30 C 5.127305 4.131972 3.772423 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307776 7.332209 9.053346 9.469998 10.900768 33 H 5.003436 6.454747 8.788991 8.599178 9.773291 34 H 2.963986 3.065762 4.268608 4.684805 6.032748 35 H 4.862149 5.264411 6.676011 6.282048 6.995276 36 H 1.085500 2.131135 4.486129 3.910826 4.943583 37 H 4.931601 3.482908 1.080095 2.212210 2.944576 38 H 6.292944 4.840256 2.722839 2.734354 2.162113 39 H 8.228069 6.868846 5.068349 4.654513 3.406394 40 H 6.951564 6.156442 5.896754 4.634855 3.406445 41 H 4.470999 3.733541 4.038676 2.675805 2.146680 42 H 2.751551 4.143831 6.478746 6.199411 7.343649 43 H 3.082649 4.110011 6.087922 6.127019 7.400661 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922089 13.243354 13.627506 12.754984 11.378651 33 H 11.051239 12.174186 12.159950 11.019240 9.770182 34 H 6.964178 8.243476 8.690965 7.976416 6.645853 35 H 8.124419 8.980857 8.850471 7.836012 6.842579 36 H 6.262172 7.326732 7.310503 6.225610 4.935243 37 H 2.912488 4.246259 5.282277 5.310443 4.312354 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602031 9.716943 9.742173 8.658652 7.391392 43 H 8.490061 9.705140 9.958738 9.056281 7.743266 31 32 33 34 35 31 C 0.000000 32 H 15.041355 0.000000 33 H 13.450726 4.167568 0.000000 34 H 10.088213 5.542223 6.116189 0.000000 35 H 9.977816 7.926794 7.016514 4.185972 0.000000 36 H 8.629800 6.874839 4.862095 3.974842 5.106791 37 H 6.624621 9.746131 9.766714 4.959505 7.468610 38 H 4.587105 11.773276 11.261090 6.856884 8.499942 39 H 2.673357 14.056230 13.152388 9.028153 9.903475 40 H 2.673816 13.231927 11.204433 8.591796 7.996017 41 H 4.601124 10.751180 8.889203 6.242744 6.149363 42 H 11.050391 5.193886 2.567922 4.796741 6.233324 43 H 11.319875 4.805310 3.522064 4.759612 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611061 2.251671 0.000000 39 H 8.325674 4.699119 2.460951 0.000000 40 H 6.548765 6.332373 4.958548 4.300514 0.000000 41 H 4.133205 4.785248 4.295367 4.958039 2.483773 42 H 2.487943 7.486298 8.829362 10.683419 8.927331 43 H 3.234457 6.967945 8.516936 10.571837 9.498291 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120491 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267969 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5496718688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000042 -0.000026 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2933 1775. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000307 -0.000000279 -0.000000810 2 9 -0.000000351 0.000000630 0.000000385 3 9 -0.000000609 0.000001452 0.000000597 4 8 0.000000278 0.000000999 -0.000000894 5 1 0.000000056 0.000001326 -0.000000825 6 7 -0.000000450 0.000002777 -0.000000314 7 7 -0.000000143 0.000002031 -0.000000958 8 7 -0.000000130 0.000001993 -0.000000294 9 7 0.000000067 -0.000000582 -0.000000040 10 7 0.000000439 -0.000003597 0.000000965 11 6 -0.000000259 0.000002470 -0.000000660 12 6 -0.000000523 0.000002252 -0.000000306 13 6 -0.000000124 0.000001355 -0.000000415 14 6 -0.000000158 0.000000542 -0.000000326 15 6 -0.000000145 0.000000955 0.000000320 16 6 -0.000000160 0.000000775 0.000000101 17 6 -0.000000362 0.000000392 0.000000553 18 6 -0.000000571 0.000000963 0.000000893 19 6 -0.000000558 0.000000952 0.000000964 20 6 -0.000000523 0.000000963 0.000000754 21 6 -0.000000083 0.000000463 -0.000000412 22 6 0.000000128 -0.000000142 -0.000000160 23 6 0.000000490 -0.000000878 -0.000000815 24 6 0.000000410 -0.000001046 -0.000000116 25 6 0.000000353 -0.000001581 -0.000000024 26 6 0.000000619 -0.000002080 -0.000000337 27 6 0.000000571 -0.000002466 0.000000098 28 6 0.000000393 -0.000002634 0.000000501 29 6 0.000000159 -0.000002192 0.000000785 30 6 0.000000115 -0.000001765 0.000000457 31 6 0.000000434 -0.000003284 0.000000562 32 1 -0.000000217 0.000002752 -0.000000893 33 1 -0.000000593 0.000002310 0.000000203 34 1 -0.000000026 0.000000640 -0.000000305 35 1 -0.000000697 0.000000413 0.000001299 36 1 -0.000000116 0.000000284 0.000000239 37 1 0.000000663 -0.000001182 -0.000000890 38 1 0.000000739 -0.000002026 -0.000000619 39 1 0.000000771 -0.000002933 -0.000000217 40 1 0.000000033 -0.000002280 0.000001089 41 1 0.000000025 -0.000001320 0.000000636 42 1 -0.000000340 0.000001312 -0.000000044 43 1 0.000000083 0.000001264 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000054 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -8.64D-12 DEPred=-5.31D-11 R= 1.63D-01 Trust test= 1.63D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.20602524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74553 0.25447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 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-0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.003681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606853 5.318268 7.278282 2 9 0 -1.117588 7.949358 3.830034 3 9 0 3.886689 9.618562 3.858107 4 8 0 3.104103 5.630771 4.900759 5 1 0 3.259507 5.388347 3.966186 6 7 0 5.281233 7.428710 0.957482 7 7 0 4.376834 6.028878 2.470977 8 7 0 4.959885 7.077849 3.090263 9 7 0 2.045537 7.545523 8.477221 10 7 0 -0.362100 9.394130 15.463698 11 6 0 4.592456 6.286000 1.193327 12 6 0 5.490398 7.901370 2.173719 13 6 0 4.932939 7.176722 4.541270 14 6 0 3.528694 6.933774 5.059553 15 6 0 2.414504 8.012834 4.918590 16 6 0 1.056037 7.523323 4.579239 17 6 0 0.112343 8.380429 4.146430 18 6 0 0.347005 9.811561 4.260703 19 6 0 1.636143 10.187592 4.203220 20 6 0 2.660897 9.352324 4.356323 21 6 0 3.059356 7.586270 6.291727 22 6 0 2.276083 6.926757 7.357086 23 6 0 0.975945 5.536109 8.857423 24 6 0 1.308895 6.770023 9.345535 25 6 0 0.949589 7.317669 10.667247 26 6 0 0.334591 6.521078 11.642159 27 6 0 -0.006439 7.050547 12.876460 28 6 0 0.270954 8.394688 13.152898 29 6 0 0.890092 9.199490 12.190657 30 6 0 1.225476 8.659654 10.957987 31 6 0 -0.079714 8.948481 14.433003 32 1 0 4.240146 5.626632 0.413494 33 1 0 6.002604 8.815475 2.436771 34 1 0 0.824412 6.471837 4.695396 35 1 0 -0.477018 10.448584 4.576573 36 1 0 3.686057 8.378497 6.689135 37 1 0 0.399332 4.753523 9.328256 38 1 0 0.125856 5.475467 11.443448 39 1 0 -0.481531 6.430909 13.628509 40 1 0 1.103182 10.239257 12.412126 41 1 0 1.704758 9.273117 10.204456 42 1 0 5.314121 8.155710 4.821079 43 1 0 5.575883 6.399901 4.964192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827018 4.934063 4.195479 0.000000 5 H 3.702183 5.073094 4.277822 0.977930 0.000000 6 N 7.609702 7.033317 3.892793 4.849940 4.159659 7 N 5.593563 5.976952 3.879459 2.771673 1.973410 8 N 5.646101 6.184050 2.862963 2.969151 2.552047 9 N 2.567209 5.636027 5.387351 4.192603 5.145539 10 N 9.353634 11.747352 12.360919 11.736827 12.702564 11 C 6.846679 6.505658 4.324943 4.048404 3.204883 12 C 6.914543 6.812574 2.890985 4.276303 3.808555 13 C 4.691262 6.140986 2.742979 2.421537 2.515827 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671666 3.696574 2.422874 2.479937 2.917025 16 C 3.528527 2.338260 3.594809 2.807081 3.128776 17 C 4.628055 1.341141 3.982687 4.132827 4.346227 18 C 5.557219 2.407968 3.567730 5.048788 5.304171 19 C 5.759096 3.568192 2.346883 4.837983 5.071908 20 C 5.091411 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000282 4.699225 2.898057 3.851238 23 C 1.714405 5.956617 7.080396 4.493685 5.400064 24 C 2.543601 6.139984 6.698587 4.927139 5.886537 25 C 3.989322 7.170756 7.764345 6.382785 7.345899 26 C 4.702002 8.073296 9.099630 7.342296 8.292091 27 C 6.078083 9.158621 10.152922 8.677732 9.634433 28 C 6.764621 9.436215 10.048111 9.152254 10.117570 29 C 6.301512 8.688706 8.864908 8.413097 9.369144 30 C 4.985031 7.536722 7.642634 7.028042 7.982733 31 C 8.198353 10.700392 11.314141 10.583363 11.548992 32 H 7.358984 6.765584 5.284487 4.628840 3.693244 33 H 7.415748 7.306742 2.672497 4.961340 4.648538 34 H 2.935002 2.589070 4.469953 2.438556 2.763220 35 H 6.161323 2.685848 4.499675 6.011726 6.319825 36 H 3.746357 5.606570 3.097214 3.329708 4.066619 37 H 2.445288 6.537954 8.108809 5.261946 6.110270 38 H 4.423423 8.101257 9.425842 7.190330 8.107824 39 H 6.776777 9.935813 11.167060 9.469457 10.413587 40 H 7.129248 9.155750 9.016895 9.036728 9.975719 41 H 4.920661 7.095860 6.719843 6.584379 7.511637 42 H 5.275677 6.510886 2.259383 3.356463 3.551138 43 H 4.719972 6.963454 3.799550 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618922 6.142594 0.000000 10 N 15.688862 14.233524 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431648 1.454621 4.895388 12.339116 14 C 4.488134 2.870349 2.438682 3.775506 11.377076 15 C 4.924401 3.711823 3.270465 3.608098 10.991670 16 C 5.565821 4.207829 4.201848 4.021675 11.134742 17 C 6.147568 5.150031 5.129412 4.815606 11.372477 18 C 6.398114 5.809589 5.488330 5.079269 11.233173 19 C 5.606508 5.273230 4.685770 5.041351 11.463896 20 C 4.703039 4.188587 3.472966 4.541476 11.511474 21 C 5.780635 4.331206 3.757642 2.409539 9.954887 22 C 7.087864 5.393830 5.042955 1.300279 8.874970 23 C 9.193831 7.252279 7.176968 2.307883 7.766439 24 C 9.304450 7.564462 7.249339 1.377683 6.863678 25 C 10.632734 8.976961 8.576169 2.459519 5.388706 26 C 11.809123 10.034568 9.738493 3.740809 4.831559 27 C 13.044713 11.337149 10.974277 4.879437 3.508943 28 C 13.219841 11.685835 11.179300 5.072689 2.596043 29 C 12.190242 10.801959 10.192239 4.226140 3.509796 30 C 10.861607 9.427692 8.851497 2.840420 4.833351 31 C 14.582152 13.094845 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574506 16.182810 33 H 2.152160 3.226364 2.129239 7.331999 14.510173 34 H 5.894987 4.214731 4.477258 4.116570 11.220692 35 H 7.441433 6.893998 6.567411 5.477784 10.938674 36 H 6.024826 4.877574 4.033138 2.565620 9.716586 37 H 10.052833 8.029279 8.069305 3.351046 7.730373 38 H 11.846880 9.943958 9.783208 4.094973 5.635285 39 H 13.955644 12.176036 11.877801 5.845015 3.487529 40 H 12.512560 11.281423 10.571933 4.860834 3.489038 41 H 10.084619 8.801804 8.125687 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.941998 12.125119 43 H 4.147167 2.791325 2.085828 5.110495 12.428382 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621128 1.516426 0.000000 15 C 4.647904 4.124060 2.680293 1.557453 0.000000 16 C 5.049913 5.058953 3.892550 2.586948 1.483311 17 C 5.760109 5.748440 4.984271 3.820740 2.455871 18 C 6.313654 5.870164 5.296403 4.363824 2.818295 19 C 5.746448 4.919448 4.477553 3.860361 2.418093 20 C 4.810177 3.856826 3.151131 2.664017 1.473462 21 C 5.480399 4.792415 2.596564 1.471149 1.575847 22 C 6.615744 6.176486 3.879457 2.616818 2.673010 23 C 8.507635 8.405156 6.081003 4.784747 4.870115 24 C 8.801963 8.378536 6.031589 4.829489 4.729143 25 C 10.202450 9.648817 7.308526 6.184286 5.972963 26 C 11.285511 10.869172 8.485122 7.328254 7.194285 27 C 12.578949 12.061831 9.689622 8.579908 8.373449 28 C 12.890046 12.166689 9.868013 8.845867 8.517302 29 C 11.963995 11.098962 8.885343 7.933998 7.524289 30 C 10.598083 9.794280 7.557687 6.563154 6.189223 31 C 14.290101 13.506022 11.229969 10.244082 9.880314 32 H 1.080290 3.136232 4.463326 4.878591 5.415055 33 H 3.151653 1.080343 2.873780 4.066942 4.436003 34 H 5.147541 5.493073 4.171405 2.767515 2.225507 35 H 7.380584 6.918964 6.322497 5.350971 3.796150 36 H 5.950126 4.885926 2.759040 2.183466 2.210291 37 H 9.279431 9.328198 7.024295 5.724353 5.842018 38 H 11.210373 10.981402 8.581514 7.379707 7.365454 39 H 13.431310 13.001477 10.604275 9.474269 9.314086 40 H 12.396157 11.381491 9.273431 8.418411 7.926512 41 H 9.922807 8.983623 6.847459 5.938795 5.480185 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898657 3.169930 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053865 3.626882 2.650189 22 C 3.092061 4.135607 4.650917 4.581423 3.877633 23 C 4.717870 5.570406 6.309112 6.613150 6.136975 24 C 4.832078 5.572777 6.002642 6.183063 5.778272 25 C 6.092411 6.659692 6.901190 7.105734 6.848077 26 C 7.170064 7.726094 8.081666 8.394949 8.155431 27 C 8.378320 8.831541 9.054247 9.368255 9.219847 28 C 8.653511 9.007876 9.004690 9.229029 9.165622 29 C 7.795560 8.123136 7.972060 8.082826 8.033423 30 C 6.481388 6.907557 6.852169 6.937588 6.791332 31 C 10.020862 10.304036 10.217764 10.446436 10.450527 32 H 5.575789 6.209426 6.889934 6.476512 5.649842 33 H 5.543316 6.148770 6.025339 4.906020 3.891002 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370381 3.695233 2.727875 37 H 5.536805 6.331518 7.160068 7.571314 7.140291 38 H 7.223318 7.854009 8.393000 8.769606 8.466628 39 H 9.243743 9.698615 9.993552 10.365003 10.216798 40 H 8.290515 8.529873 8.197586 8.226351 8.252822 41 H 5.926692 6.327112 6.120589 6.070898 5.926308 42 H 4.311575 5.250156 5.265748 4.247095 2.947453 43 H 4.673251 5.868688 6.282952 5.517901 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721845 3.022624 2.507134 1.401154 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953603 3.764628 2.421893 30 C 5.127305 4.131972 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332212 9.053350 9.470002 10.900772 33 H 5.003433 6.454744 8.788989 8.599175 9.773287 34 H 2.963985 3.065762 4.268608 4.684809 6.032753 35 H 4.862154 5.264417 6.676016 6.282062 6.995295 36 H 1.085500 2.131134 4.486129 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292944 4.840256 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951564 6.156442 5.896754 4.634855 3.406445 41 H 4.470999 3.733541 4.038675 2.675805 2.146679 42 H 2.751551 4.143830 6.478746 6.199409 7.343646 43 H 3.082649 4.110011 6.087923 6.127017 7.400657 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627510 12.754989 11.378655 33 H 11.051235 12.174181 12.159945 11.019235 9.770177 34 H 6.964184 8.243483 8.690973 7.976424 6.645859 35 H 8.124439 8.980881 8.850498 7.836039 6.842603 36 H 6.262170 7.326730 7.310501 6.225608 4.935242 37 H 2.912489 4.246259 5.282277 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408040 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602027 9.716939 9.742169 8.658648 7.391388 43 H 8.490056 9.705134 9.958732 9.056275 7.743262 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088221 5.542229 6.116184 0.000000 35 H 9.977845 7.926795 7.016502 4.185971 0.000000 36 H 8.629798 6.874841 4.862092 3.974841 5.106797 37 H 6.624621 9.746135 9.766713 4.959504 7.468614 38 H 4.587105 11.773280 11.261086 6.856890 8.499960 39 H 2.673357 14.056234 13.152383 9.028160 9.903499 40 H 2.673816 13.231932 11.204427 8.591803 7.996045 41 H 4.601124 10.751185 8.889198 6.242749 6.149385 42 H 11.050386 5.193887 2.567922 4.796740 6.233326 43 H 11.319868 4.805309 3.522066 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611060 2.251673 0.000000 39 H 8.325671 4.699119 2.460951 0.000000 40 H 6.548763 6.332372 4.958548 4.300514 0.000000 41 H 4.133203 4.785247 4.295367 4.958039 2.483773 42 H 2.487943 7.486299 8.829358 10.683415 8.927327 43 H 3.234457 6.967947 8.516932 10.571831 9.498285 41 42 43 41 H 0.000000 42 H 6.576993 0.000000 43 H 7.120487 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267965 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5493030772 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000009 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 961. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2304 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2508 1379. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000000252 -0.000000844 2 9 -0.000000289 0.000000656 0.000000431 3 9 -0.000000564 0.000001422 0.000000601 4 8 0.000000253 0.000000919 -0.000000832 5 1 0.000000059 0.000001321 -0.000000866 6 7 -0.000000412 0.000002833 -0.000000369 7 7 -0.000000098 0.000001936 -0.000000756 8 7 -0.000000381 0.000001908 -0.000000490 9 7 0.000000120 -0.000000581 -0.000000037 10 7 0.000000465 -0.000003617 0.000000902 11 6 -0.000000348 0.000002623 -0.000000537 12 6 -0.000000351 0.000002214 -0.000000226 13 6 -0.000000129 0.000001346 -0.000000397 14 6 -0.000000122 0.000000688 -0.000000366 15 6 -0.000000122 0.000000949 0.000000301 16 6 -0.000000209 0.000000736 0.000000038 17 6 -0.000000387 0.000000568 0.000000450 18 6 -0.000000529 0.000000857 0.000001043 19 6 -0.000000652 0.000000891 0.000001022 20 6 -0.000000586 0.000000998 0.000000560 21 6 -0.000000064 0.000000403 -0.000000289 22 6 0.000000142 -0.000000155 -0.000000166 23 6 0.000000577 -0.000000952 -0.000000707 24 6 0.000000291 -0.000001024 -0.000000229 25 6 0.000000340 -0.000001597 -0.000000003 26 6 0.000000596 -0.000002093 -0.000000299 27 6 0.000000546 -0.000002682 -0.000000018 28 6 0.000000430 -0.000002670 0.000000402 29 6 0.000000239 -0.000002108 0.000000628 30 6 0.000000166 -0.000001704 0.000000464 31 6 0.000000310 -0.000003140 0.000000848 32 1 -0.000000240 0.000002775 -0.000000897 33 1 -0.000000557 0.000002297 0.000000159 34 1 -0.000000017 0.000000618 -0.000000307 35 1 -0.000000663 0.000000424 0.000001299 36 1 -0.000000130 0.000000296 0.000000209 37 1 0.000000682 -0.000001183 -0.000000904 38 1 0.000000735 -0.000002016 -0.000000609 39 1 0.000000747 -0.000002947 -0.000000197 40 1 0.000000041 -0.000002236 0.000001103 41 1 0.000000018 -0.000001321 0.000000678 42 1 -0.000000309 0.000001309 -0.000000051 43 1 0.000000056 0.000001292 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000036 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -2.27D-12 DEPred=-6.00D-12 R= 3.79D-01 Trust test= 3.79D-01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.78184445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67202 0.32798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 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0.00000 -0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.597076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606857 5.318266 7.278283 2 9 0 -1.117590 7.949363 3.830044 3 9 0 3.886689 9.618559 3.858101 4 8 0 3.104103 5.630770 4.900759 5 1 0 3.259503 5.388348 3.966184 6 7 0 5.281239 7.428708 0.957481 7 7 0 4.376826 6.028882 2.470975 8 7 0 4.959885 7.077848 3.090262 9 7 0 2.045538 7.545522 8.477221 10 7 0 -0.362104 9.394131 15.463696 11 6 0 4.592452 6.286003 1.193325 12 6 0 5.490406 7.901365 2.173719 13 6 0 4.932939 7.176721 4.541268 14 6 0 3.528694 6.933773 5.059553 15 6 0 2.414505 8.012833 4.918591 16 6 0 1.056037 7.523325 4.579242 17 6 0 0.112342 8.380432 4.146437 18 6 0 0.347007 9.811564 4.260711 19 6 0 1.636144 10.187592 4.203224 20 6 0 2.660898 9.352323 4.356322 21 6 0 3.059358 7.586269 6.291726 22 6 0 2.276085 6.926756 7.357086 23 6 0 0.975948 5.536107 8.857423 24 6 0 1.308896 6.770022 9.345535 25 6 0 0.949589 7.317669 10.667246 26 6 0 0.334596 6.521077 11.642160 27 6 0 -0.006436 7.050546 12.876460 28 6 0 0.270951 8.394689 13.152896 29 6 0 0.890083 9.199492 12.190652 30 6 0 1.225468 8.659656 10.957983 31 6 0 -0.079718 8.948482 14.433001 32 1 0 4.240138 5.626638 0.413491 33 1 0 6.002618 8.815467 2.436772 34 1 0 0.824411 6.471838 4.695398 35 1 0 -0.477015 10.448587 4.576584 36 1 0 3.686060 8.378495 6.689135 37 1 0 0.399336 4.753522 9.328257 38 1 0 0.125867 5.475464 11.443451 39 1 0 -0.481523 6.430907 13.628511 40 1 0 1.103168 10.239261 12.412119 41 1 0 1.704747 9.273120 10.204450 42 1 0 5.314121 8.155709 4.821077 43 1 0 5.575883 6.399899 4.964191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948764 5.275397 0.000000 4 O 2.827017 4.934065 4.195478 0.000000 5 H 3.702182 5.073093 4.277819 0.977930 0.000000 6 N 7.609704 7.033329 3.892791 4.849943 4.159661 7 N 5.593560 5.976950 3.879451 2.771673 1.973410 8 N 5.646100 6.184053 2.862960 2.969152 2.552048 9 N 2.567209 5.636020 5.387354 4.192602 5.145538 10 N 9.353634 11.747339 12.360923 11.736827 12.702563 11 C 6.846678 6.505661 4.324935 4.048404 3.204885 12 C 6.914545 6.812586 2.890987 4.276306 3.808558 13 C 4.691261 6.140987 2.742979 2.421537 2.515828 14 C 3.350535 4.912339 2.963060 1.379605 1.912135 15 C 3.671667 3.696574 2.422874 2.479937 2.917023 16 C 3.528528 2.338260 3.594808 2.807082 3.128774 17 C 4.628055 1.341141 3.982686 4.132829 4.346226 18 C 5.557219 2.407968 3.567730 5.048789 5.304170 19 C 5.759096 3.568191 2.346883 4.837984 5.071906 20 C 5.091412 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861956 3.276768 2.400160 3.206098 22 C 1.743937 5.000278 4.699228 2.898057 3.851237 23 C 1.714405 5.956614 7.080399 4.493684 5.400062 24 C 2.543601 6.139977 6.698590 4.927138 5.886536 25 C 3.989322 7.170747 7.764348 6.382784 7.345898 26 C 4.702002 8.073290 9.099633 7.342295 8.292090 27 C 6.078083 9.158613 10.152926 8.677731 9.634431 28 C 6.764621 9.436203 10.048115 9.152254 10.117569 29 C 6.301512 8.688691 8.864912 8.413097 9.369143 30 C 4.985031 7.536708 7.642638 7.028042 7.982732 31 C 8.198353 10.700379 11.314145 10.583363 11.548992 32 H 7.358983 6.765584 5.284477 4.628841 3.693244 33 H 7.415751 7.306758 2.672507 4.961342 4.648541 34 H 2.935003 2.589070 4.469952 2.438558 2.763219 35 H 6.161322 2.685848 4.499675 6.011726 6.319824 36 H 3.746356 5.606569 3.097218 3.329708 4.066619 37 H 2.445288 6.537952 8.108811 5.261945 6.110268 38 H 4.423423 8.101255 9.425845 7.190329 8.107822 39 H 6.776777 9.935807 11.167064 9.469456 10.413586 40 H 7.129248 9.155732 9.016899 9.036728 9.975718 41 H 4.920661 7.095843 6.719847 6.584379 7.511637 42 H 5.275675 6.510886 2.259384 3.356463 3.551139 43 H 4.719971 6.963455 3.799550 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618919 6.142594 0.000000 10 N 15.688865 14.233522 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192209 14.598072 13 C 3.609480 2.431648 1.454621 4.895388 12.339117 14 C 4.488136 2.870347 2.438682 3.775506 11.377076 15 C 4.924404 3.711818 3.270465 3.608097 10.991669 16 C 5.565828 4.207825 4.201849 4.021672 11.134737 17 C 6.147577 5.150028 5.129415 4.815601 11.372468 18 C 6.398123 5.809585 5.488332 5.079263 11.233163 19 C 5.606514 5.273224 4.685770 5.041348 11.463891 20 C 4.703042 4.188581 3.472965 4.541476 11.511474 21 C 5.780636 4.331203 3.757641 2.409539 9.954888 22 C 7.087866 5.393827 5.042955 1.300279 8.874971 23 C 9.193832 7.252277 7.176968 2.307883 7.766439 24 C 9.304452 7.564460 7.249339 1.377683 6.863679 25 C 10.632736 8.976959 8.576169 2.459519 5.388707 26 C 11.809125 10.034566 9.738493 3.740808 4.831560 27 C 13.044714 11.337147 10.974277 4.879437 3.508943 28 C 13.219843 11.685833 11.179301 5.072689 2.596043 29 C 12.190244 10.801957 10.192240 4.226140 3.509797 30 C 10.861609 9.427690 8.851498 2.840421 4.833351 31 C 14.582154 13.094843 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182808 33 H 2.152160 3.226364 2.129239 7.332003 14.510179 34 H 5.894993 4.214727 4.477260 4.116568 11.220688 35 H 7.441442 6.893994 6.567413 5.477775 10.938660 36 H 6.024827 4.877572 4.033137 2.565620 9.716587 37 H 10.052834 8.029277 8.069304 3.351046 7.730373 38 H 11.846881 9.943956 9.783207 4.094973 5.635285 39 H 13.955646 12.176034 11.877801 5.845015 3.487529 40 H 12.512562 11.281422 10.571935 4.860835 3.489038 41 H 10.084621 8.801802 8.125688 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.941998 12.125120 43 H 4.147166 2.791329 2.085828 5.110496 12.428383 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621130 1.516426 0.000000 15 C 4.647903 4.124065 2.680292 1.557452 0.000000 16 C 5.049914 5.058961 3.892551 2.586949 1.483312 17 C 5.760111 5.748451 4.984272 3.820741 2.455871 18 C 6.313655 5.870174 5.296403 4.363824 2.818295 19 C 5.746446 4.919457 4.477553 3.860360 2.418093 20 C 4.810174 3.856832 3.151130 2.664017 1.473462 21 C 5.480398 4.792417 2.596563 1.471149 1.575847 22 C 6.615744 6.176489 3.879457 2.616818 2.673010 23 C 8.507634 8.405157 6.081002 4.784747 4.870115 24 C 8.801962 8.378538 6.031589 4.829488 4.729142 25 C 10.202449 9.648820 7.308526 6.184286 5.972962 26 C 11.285510 10.869174 8.485121 7.328253 7.194285 27 C 12.578948 12.061833 9.689621 8.579908 8.373448 28 C 12.890045 12.166692 9.868014 8.845867 8.517301 29 C 11.963994 11.098966 8.885345 7.933998 7.524287 30 C 10.598082 9.794284 7.557689 6.563155 6.189220 31 C 14.290101 13.506025 11.229971 10.244082 9.880313 32 H 1.080290 3.136232 4.463326 4.878590 5.415052 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147541 5.493079 4.171405 2.767515 2.225507 35 H 7.380585 6.918975 6.322496 5.350970 3.796150 36 H 5.950125 4.885928 2.759039 2.183466 2.210291 37 H 9.279430 9.328200 7.024294 5.724352 5.842018 38 H 11.210372 10.981403 8.581512 7.379706 7.365454 39 H 13.431309 13.001479 10.604274 9.474269 9.314085 40 H 12.396156 11.381496 9.273434 8.418412 7.926509 41 H 9.922806 8.983628 6.847462 5.938796 5.480181 42 H 4.144538 2.665384 1.087203 2.176636 2.904771 43 H 3.898659 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730665 4.053863 3.626880 2.650190 22 C 3.092059 4.135604 4.650914 4.581421 3.877633 23 C 4.717869 5.570403 6.309109 6.613149 6.136976 24 C 4.832075 5.572771 6.002636 6.183060 5.778272 25 C 6.092407 6.659685 6.901182 7.105730 6.848077 26 C 7.170062 7.726090 8.081661 8.394947 8.155432 27 C 8.378317 8.831535 9.054241 9.368252 9.219848 28 C 8.653507 9.007867 9.004681 9.229024 9.165621 29 C 7.795553 8.123124 7.972047 8.082819 8.033422 30 C 6.481381 6.907545 6.852156 6.937580 6.791331 31 C 10.020857 10.304027 10.217754 10.446431 10.450527 32 H 5.575787 6.209425 6.889932 6.476508 5.649836 33 H 5.543327 6.148785 6.025355 4.906035 3.891013 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385975 4.370378 3.695232 2.727877 37 H 5.536805 6.331517 7.160066 7.571313 7.140292 38 H 7.223318 7.854008 8.392999 8.769606 8.466630 39 H 9.243741 9.698611 9.993548 10.365001 10.216799 40 H 8.290507 8.529858 8.197571 8.226341 8.252820 41 H 5.926684 6.327098 6.120574 6.070888 5.926305 42 H 4.311574 5.250156 5.265747 4.247094 2.947452 43 H 4.673252 5.868689 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307776 7.332211 9.053348 9.470000 10.900770 33 H 5.003437 6.454748 8.788992 8.599179 9.773291 34 H 2.963985 3.065761 4.268607 4.684806 6.032750 35 H 4.862151 5.264413 6.676013 6.282054 6.995285 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471000 3.733542 4.038675 2.675805 2.146679 42 H 2.751550 4.143830 6.478745 6.199408 7.343646 43 H 3.082649 4.110011 6.087922 6.127017 7.400658 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922092 13.243356 13.627508 12.754986 11.378653 33 H 11.051238 12.174184 12.159950 11.019241 9.770183 34 H 6.964183 8.243481 8.690969 7.976418 6.645853 35 H 8.124433 8.980872 8.850484 7.836021 6.842586 36 H 6.262170 7.326730 7.310502 6.225610 4.935244 37 H 2.912489 4.246259 5.282276 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602026 9.716938 9.742170 8.658650 7.391390 43 H 8.490055 9.705134 9.958734 9.056278 7.743265 31 32 33 34 35 31 C 0.000000 32 H 15.041358 0.000000 33 H 13.450726 4.167569 0.000000 34 H 10.088217 5.542227 6.116194 0.000000 35 H 9.977831 7.926794 7.016518 4.185971 0.000000 36 H 8.629799 6.874839 4.862096 3.974841 5.106794 37 H 6.624621 9.746134 9.766715 4.959504 7.468611 38 H 4.587105 11.773279 11.261088 6.856890 8.499958 39 H 2.673357 14.056233 13.152386 9.028159 9.903492 40 H 2.673816 13.231929 11.204435 8.591796 7.996024 41 H 4.601125 10.751182 8.889205 6.242742 6.149365 42 H 11.050387 5.193886 2.567922 4.796740 6.233323 43 H 11.319870 4.805311 3.522061 4.759613 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611058 2.251673 0.000000 39 H 8.325671 4.699120 2.460951 0.000000 40 H 6.548766 6.332371 4.958548 4.300514 0.000000 41 H 4.133207 4.785246 4.295367 4.958039 2.483773 42 H 2.487942 7.486297 8.829356 10.683413 8.927330 43 H 3.234455 6.967946 8.516928 10.571830 9.498290 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267966 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5494293649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2543 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000000267 -0.000000805 2 9 -0.000000262 0.000000635 0.000000399 3 9 -0.000000527 0.000001443 0.000000632 4 8 0.000000188 0.000000956 -0.000000842 5 1 0.000000098 0.000001290 -0.000000893 6 7 -0.000000495 0.000002804 -0.000000300 7 7 -0.000000007 0.000001950 -0.000000834 8 7 -0.000000230 0.000001953 -0.000000407 9 7 0.000000109 -0.000000623 0.000000015 10 7 0.000000441 -0.000003628 0.000000875 11 6 -0.000000294 0.000002483 -0.000000656 12 6 -0.000000512 0.000002318 -0.000000206 13 6 -0.000000132 0.000001349 -0.000000418 14 6 -0.000000095 0.000000723 -0.000000339 15 6 -0.000000119 0.000000893 0.000000250 16 6 -0.000000228 0.000000714 0.000000083 17 6 -0.000000439 0.000000681 0.000000460 18 6 -0.000000484 0.000000769 0.000000961 19 6 -0.000000675 0.000000852 0.000001015 20 6 -0.000000619 0.000001087 0.000000636 21 6 -0.000000032 0.000000410 -0.000000243 22 6 0.000000122 -0.000000123 -0.000000203 23 6 0.000000499 -0.000000879 -0.000000710 24 6 0.000000348 -0.000001058 -0.000000208 25 6 0.000000349 -0.000001605 0.000000004 26 6 0.000000589 -0.000002033 -0.000000337 27 6 0.000000538 -0.000002725 -0.000000050 28 6 0.000000435 -0.000002693 0.000000379 29 6 0.000000288 -0.000002108 0.000000606 30 6 0.000000165 -0.000001765 0.000000458 31 6 0.000000350 -0.000003102 0.000000931 32 1 -0.000000217 0.000002756 -0.000000916 33 1 -0.000000605 0.000002316 0.000000156 34 1 -0.000000018 0.000000582 -0.000000295 35 1 -0.000000668 0.000000432 0.000001277 36 1 -0.000000127 0.000000311 0.000000203 37 1 0.000000667 -0.000001177 -0.000000916 38 1 0.000000702 -0.000002013 -0.000000615 39 1 0.000000729 -0.000002934 -0.000000188 40 1 0.000000056 -0.000002233 0.000001128 41 1 0.000000024 -0.000001318 0.000000688 42 1 -0.000000293 0.000001307 -0.000000046 43 1 0.000000042 0.000001273 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000058 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.41D-11 DEPred=-3.60D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.36091908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49813 0.50187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 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0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.133981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606857 5.318266 7.278283 2 9 0 -1.117588 7.949355 3.830035 3 9 0 3.886688 9.618563 3.858108 4 8 0 3.104105 5.630771 4.900760 5 1 0 3.259509 5.388347 3.966186 6 7 0 5.281230 7.428711 0.957481 7 7 0 4.376835 6.028878 2.470978 8 7 0 4.959885 7.077850 3.090263 9 7 0 2.045538 7.545523 8.477222 10 7 0 -0.362102 9.394131 15.463697 11 6 0 4.592454 6.286000 1.193327 12 6 0 5.490395 7.901371 2.173718 13 6 0 4.932940 7.176723 4.541269 14 6 0 3.528695 6.933775 5.059554 15 6 0 2.414504 8.012834 4.918591 16 6 0 1.056037 7.523322 4.579240 17 6 0 0.112343 8.380428 4.146431 18 6 0 0.347004 9.811559 4.260704 19 6 0 1.636141 10.187591 4.203221 20 6 0 2.660896 9.352324 4.356323 21 6 0 3.059357 7.586270 6.291727 22 6 0 2.276085 6.926757 7.357086 23 6 0 0.975949 5.536107 8.857424 24 6 0 1.308896 6.770022 9.345535 25 6 0 0.949589 7.317669 10.667247 26 6 0 0.334585 6.521081 11.642156 27 6 0 -0.006446 7.050549 12.876456 28 6 0 0.270953 8.394689 13.152897 29 6 0 0.890098 9.199488 12.190658 30 6 0 1.225482 8.659652 10.957989 31 6 0 -0.079716 8.948482 14.433002 32 1 0 4.240145 5.626631 0.413495 33 1 0 6.002599 8.815478 2.436769 34 1 0 0.824413 6.471835 4.695397 35 1 0 -0.477020 10.448582 4.576574 36 1 0 3.686058 8.378497 6.689135 37 1 0 0.399338 4.753521 9.328257 38 1 0 0.125844 5.475471 11.443443 39 1 0 -0.481544 6.430913 13.628504 40 1 0 1.103193 10.239254 12.412129 41 1 0 1.704770 9.273113 10.204460 42 1 0 5.314121 8.155711 4.821078 43 1 0 5.575884 6.399902 4.964191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122075 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827017 4.934063 4.195479 0.000000 5 H 3.702182 5.073094 4.277822 0.977931 0.000000 6 N 7.609700 7.033315 3.892792 4.849940 4.159658 7 N 5.593562 5.976952 3.879460 2.771673 1.973410 8 N 5.646100 6.184049 2.862963 2.969151 2.552047 9 N 2.567209 5.636026 5.387350 4.192602 5.145539 10 N 9.353634 11.747349 12.360918 11.736827 12.702564 11 C 6.846677 6.505657 4.324944 4.048403 3.204883 12 C 6.914542 6.812572 2.890984 4.276303 3.808555 13 C 4.691261 6.140986 2.742979 2.421537 2.515826 14 C 3.350535 4.912338 2.963059 1.379605 1.912135 15 C 3.671666 3.696574 2.422874 2.479937 2.917026 16 C 3.528528 2.338260 3.594809 2.807081 3.128776 17 C 4.628056 1.341141 3.982687 4.132827 4.346227 18 C 5.557220 2.407968 3.567730 5.048788 5.304172 19 C 5.759096 3.568192 2.346883 4.837984 5.071908 20 C 5.091412 4.064757 1.349692 3.787189 4.027861 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000282 4.699225 2.898057 3.851238 23 C 1.714405 5.956618 7.080396 4.493684 5.400063 24 C 2.543601 6.139983 6.698586 4.927138 5.886536 25 C 3.989322 7.170754 7.764344 6.382784 7.345899 26 C 4.702002 8.073289 9.099629 7.342296 8.292091 27 C 6.078083 9.158614 10.152921 8.677732 9.634432 28 C 6.764621 9.436213 10.048110 9.152254 10.117569 29 C 6.301512 8.688708 8.864907 8.413096 9.369143 30 C 4.985031 7.536725 7.642634 7.028041 7.982732 31 C 8.198353 10.700390 11.314140 10.583363 11.548992 32 H 7.358982 6.765583 5.284488 4.628840 3.693243 33 H 7.415747 7.306739 2.672495 4.961339 4.648537 34 H 2.935003 2.589070 4.469953 2.438556 2.763221 35 H 6.161324 2.685848 4.499675 6.011726 6.319826 36 H 3.746356 5.606571 3.097213 3.329708 4.066619 37 H 2.445288 6.537956 8.108809 5.261945 6.110269 38 H 4.423423 8.101247 9.425841 7.190331 8.107824 39 H 6.776777 9.935804 11.167059 9.469457 10.413587 40 H 7.129248 9.155755 9.016895 9.036727 9.975718 41 H 4.920661 7.095867 6.719843 6.584377 7.511636 42 H 5.275676 6.510886 2.259383 3.356463 3.551138 43 H 4.719971 6.963454 3.799550 2.589455 2.717508 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618921 6.142594 0.000000 10 N 15.688862 14.233524 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192206 14.598068 13 C 3.609480 2.431647 1.454621 4.895388 12.339117 14 C 4.488134 2.870349 2.438682 3.775506 11.377076 15 C 4.924399 3.711823 3.270465 3.608098 10.991669 16 C 5.565819 4.207829 4.201847 4.021675 11.134741 17 C 6.147565 5.150031 5.129411 4.815605 11.372475 18 C 6.398112 5.809590 5.488330 5.079268 11.233171 19 C 5.606507 5.273231 4.685770 5.041350 11.463895 20 C 4.703038 4.188588 3.472966 4.541476 11.511473 21 C 5.780634 4.331206 3.757641 2.409539 9.954887 22 C 7.087863 5.393829 5.042955 1.300279 8.874971 23 C 9.193829 7.252278 7.176967 2.307883 7.766439 24 C 9.304449 7.564462 7.249338 1.377683 6.863679 25 C 10.632733 8.976961 8.576169 2.459519 5.388707 26 C 11.809122 10.034568 9.738494 3.740809 4.831560 27 C 13.044712 11.337149 10.974278 4.879437 3.508943 28 C 13.219840 11.685834 11.179300 5.072689 2.596043 29 C 12.190241 10.801958 10.192238 4.226140 3.509797 30 C 10.861606 9.427691 8.851496 2.840420 4.833352 31 C 14.582151 13.094845 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182810 33 H 2.152160 3.226364 2.129239 7.331998 14.510173 34 H 5.894985 4.214730 4.477258 4.116570 11.220691 35 H 7.441431 6.893999 6.567411 5.477782 10.938670 36 H 6.024826 4.877575 4.033137 2.565620 9.716587 37 H 10.052831 8.029278 8.069304 3.351046 7.730373 38 H 11.846880 9.943959 9.783210 4.094974 5.635285 39 H 13.955644 12.176036 11.877803 5.845016 3.487530 40 H 12.512558 11.281423 10.571932 4.860834 3.489038 41 H 10.084617 8.801803 8.125685 2.466585 5.652095 42 H 3.931538 3.305283 2.069538 4.941999 12.125120 43 H 4.147168 2.791325 2.085828 5.110496 12.428383 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621127 1.516426 0.000000 15 C 4.647904 4.124058 2.680293 1.557453 0.000000 16 C 5.049912 5.058951 3.892550 2.586948 1.483311 17 C 5.760108 5.748438 4.984271 3.820740 2.455871 18 C 6.313653 5.870162 5.296403 4.363824 2.818295 19 C 5.746448 4.919447 4.477553 3.860361 2.418093 20 C 4.810177 3.856824 3.151131 2.664017 1.473462 21 C 5.480399 4.792414 2.596564 1.471149 1.575847 22 C 6.615744 6.176485 3.879457 2.616818 2.673010 23 C 8.507633 8.405154 6.081002 4.784747 4.870115 24 C 8.801962 8.378535 6.031589 4.829488 4.729142 25 C 10.202449 9.648817 7.308526 6.184285 5.972962 26 C 11.285510 10.869172 8.485124 7.328254 7.194284 27 C 12.578948 12.061831 9.689623 8.579908 8.373447 28 C 12.890045 12.166689 9.868014 8.845867 8.517302 29 C 11.963994 11.098961 8.885342 7.933997 7.524289 30 C 10.598082 9.794279 7.557686 6.563153 6.189223 31 C 14.290101 13.506022 11.229970 10.244082 9.880314 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873780 4.066942 4.436001 34 H 5.147540 5.493071 4.171405 2.767515 2.225507 35 H 7.380584 6.918962 6.322497 5.350970 3.796150 36 H 5.950126 4.885926 2.759040 2.183466 2.210291 37 H 9.279429 9.328197 7.024294 5.724353 5.842018 38 H 11.210372 10.981403 8.581517 7.379708 7.365451 39 H 13.431310 13.001478 10.604277 9.474270 9.314084 40 H 12.396156 11.381490 9.273430 8.418410 7.926513 41 H 9.922806 8.983621 6.847456 5.938793 5.480186 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898657 3.169931 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053865 3.626882 2.650189 22 C 3.092061 4.135607 4.650916 4.581423 3.877633 23 C 4.717870 5.570406 6.309112 6.613150 6.136975 24 C 4.832077 5.572776 6.002640 6.183063 5.778272 25 C 6.092410 6.659691 6.901188 7.105733 6.848077 26 C 7.170060 7.726089 8.081660 8.394945 8.155429 27 C 8.378316 8.831536 9.054242 9.368252 9.219846 28 C 8.653510 9.007874 9.004688 9.229027 9.165621 29 C 7.795560 8.123137 7.972061 8.082827 8.033423 30 C 6.481389 6.907559 6.852171 6.937589 6.791333 31 C 10.020861 10.304034 10.217761 10.446434 10.450527 32 H 5.575788 6.209425 6.889934 6.476513 5.649842 33 H 5.543314 6.148767 6.025336 4.906017 3.890999 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370380 3.695233 2.727876 37 H 5.536806 6.331519 7.160069 7.571314 7.140292 38 H 7.223312 7.854001 8.392992 8.769601 8.466626 39 H 9.243738 9.698609 9.993544 10.364998 10.216795 40 H 8.290517 8.529876 8.197590 8.226353 8.252823 41 H 5.926696 6.327118 6.120595 6.070902 5.926310 42 H 4.311575 5.250156 5.265748 4.247095 2.947453 43 H 4.673251 5.868688 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721845 3.022624 2.507134 1.401153 27 C 7.283187 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488879 5.518123 4.953603 3.764628 2.421893 30 C 5.127304 4.131972 3.772423 2.485491 1.400559 31 C 8.831182 7.726950 6.621617 5.705809 4.230831 32 H 6.307778 7.332212 9.053348 9.470001 10.900771 33 H 5.003432 6.454743 8.788987 8.599174 9.773286 34 H 2.963985 3.065762 4.268608 4.684808 6.032752 35 H 4.862153 5.264417 6.676016 6.282060 6.995293 36 H 1.085500 2.131134 4.486129 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944576 38 H 6.292945 4.840256 2.722839 2.734355 2.162113 39 H 8.228069 6.868847 5.068350 4.654513 3.406394 40 H 6.951563 6.156442 5.896755 4.634855 3.406445 41 H 4.470998 3.733540 4.038676 2.675805 2.146679 42 H 2.751551 4.143831 6.478746 6.199409 7.343647 43 H 3.082649 4.110011 6.087923 6.127018 7.400658 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922092 13.243357 13.627509 12.754988 11.378654 33 H 11.051235 12.174181 12.159944 11.019233 9.770176 34 H 6.964181 8.243480 8.690972 7.976424 6.645860 35 H 8.124433 8.980874 8.850494 7.836040 6.842605 36 H 6.262171 7.326731 7.310501 6.225607 4.935241 37 H 2.912488 4.246259 5.282277 5.310443 4.312354 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602029 9.716941 9.742170 8.658647 7.391387 43 H 8.490060 9.705137 9.958733 9.056274 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041359 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088220 5.542228 6.116182 0.000000 35 H 9.977842 7.926795 7.016499 4.185971 0.000000 36 H 8.629798 6.874841 4.862091 3.974841 5.106797 37 H 6.624622 9.746133 9.766711 4.959505 7.468615 38 H 4.587105 11.773279 11.261087 6.856884 8.499951 39 H 2.673357 14.056233 13.152384 9.028156 9.903490 40 H 2.673816 13.231931 11.204425 8.591805 7.996050 41 H 4.601125 10.751184 8.889195 6.242752 6.149392 42 H 11.050387 5.193887 2.567922 4.796740 6.233326 43 H 11.319870 4.805308 3.522068 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611062 2.251671 0.000000 39 H 8.325673 4.699119 2.460951 0.000000 40 H 6.548761 6.332373 4.958548 4.300514 0.000000 41 H 4.133201 4.785248 4.295367 4.958039 2.483773 42 H 2.487943 7.486298 8.829362 10.683418 8.927325 43 H 3.234457 6.967946 8.516937 10.571835 9.498282 41 42 43 41 H 0.000000 42 H 6.576991 0.000000 43 H 7.120483 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267965 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5493841167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000006 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3274 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2511 1445. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000000233 -0.000000839 2 9 -0.000000288 0.000000638 0.000000415 3 9 -0.000000599 0.000001414 0.000000614 4 8 0.000000257 0.000000939 -0.000000849 5 1 0.000000068 0.000001323 -0.000000869 6 7 -0.000000426 0.000002808 -0.000000429 7 7 -0.000000062 0.000002003 -0.000000755 8 7 -0.000000378 0.000001880 -0.000000452 9 7 0.000000143 -0.000000574 -0.000000107 10 7 0.000000473 -0.000003616 0.000000930 11 6 -0.000000291 0.000002623 -0.000000568 12 6 -0.000000409 0.000002178 -0.000000224 13 6 -0.000000159 0.000001348 -0.000000406 14 6 -0.000000110 0.000000686 -0.000000322 15 6 -0.000000079 0.000000970 0.000000271 16 6 -0.000000218 0.000000732 0.000000063 17 6 -0.000000411 0.000000606 0.000000474 18 6 -0.000000570 0.000000821 0.000000975 19 6 -0.000000652 0.000000936 0.000001002 20 6 -0.000000526 0.000000947 0.000000652 21 6 -0.000000068 0.000000400 -0.000000265 22 6 0.000000157 -0.000000140 -0.000000156 23 6 0.000000540 -0.000000982 -0.000000739 24 6 0.000000338 -0.000001054 -0.000000226 25 6 0.000000348 -0.000001587 0.000000005 26 6 0.000000552 -0.000002113 -0.000000217 27 6 0.000000585 -0.000002468 0.000000063 28 6 0.000000409 -0.000002658 0.000000465 29 6 0.000000139 -0.000002202 0.000000797 30 6 0.000000162 -0.000001631 0.000000506 31 6 0.000000387 -0.000003262 0.000000551 32 1 -0.000000226 0.000002770 -0.000000897 33 1 -0.000000560 0.000002316 0.000000165 34 1 -0.000000015 0.000000619 -0.000000305 35 1 -0.000000654 0.000000418 0.000001290 36 1 -0.000000146 0.000000294 0.000000201 37 1 0.000000665 -0.000001185 -0.000000901 38 1 0.000000737 -0.000002029 -0.000000623 39 1 0.000000775 -0.000002940 -0.000000232 40 1 0.000000038 -0.000002273 0.000001079 41 1 0.000000015 -0.000001318 0.000000653 42 1 -0.000000312 0.000001302 -0.000000047 43 1 0.000000058 0.000001299 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000033 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.86D-11 DEPred=-1.13D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.08519808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708511D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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-0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12876 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.222037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606790 5.318295 7.278261 2 9 0 -1.117589 7.949356 3.829968 3 9 0 3.886687 9.618564 3.858103 4 8 0 3.104088 5.630778 4.900763 5 1 0 3.259507 5.388348 3.966193 6 7 0 5.281274 7.428692 0.957504 7 7 0 4.376862 6.028865 2.470998 8 7 0 4.959895 7.077846 3.090284 9 7 0 2.045514 7.545533 8.477219 10 7 0 -0.362014 9.394093 15.463746 11 6 0 4.592502 6.285978 1.193349 12 6 0 5.490416 7.901363 2.173741 13 6 0 4.932928 7.176729 4.541289 14 6 0 3.528676 6.933782 5.059556 15 6 0 2.414488 8.012842 4.918577 16 6 0 1.056025 7.523329 4.579210 17 6 0 0.112338 8.380431 4.146380 18 6 0 0.346997 9.811564 4.260644 19 6 0 1.636135 10.187595 4.203178 20 6 0 2.660888 9.352329 4.356303 21 6 0 3.059325 7.586284 6.291721 22 6 0 2.276045 6.926773 7.357077 23 6 0 0.975893 5.536131 8.857407 24 6 0 1.308866 6.770035 9.345530 25 6 0 0.949580 7.317673 10.667251 26 6 0 0.334616 6.521069 11.642174 27 6 0 -0.006393 7.050528 12.876485 28 6 0 0.270988 8.394672 13.152922 29 6 0 0.890092 9.199486 12.190669 30 6 0 1.225455 8.659660 10.957990 31 6 0 -0.079653 8.948453 14.433040 32 1 0 4.240210 5.626600 0.413517 33 1 0 6.002611 8.815474 2.436794 34 1 0 0.824399 6.471843 4.695370 35 1 0 -0.477032 10.448589 4.576496 36 1 0 3.686024 8.378510 6.689133 37 1 0 0.399269 4.753552 9.328236 38 1 0 0.125895 5.475455 11.443465 39 1 0 -0.481457 6.430880 13.628544 40 1 0 1.103175 10.239255 12.412138 41 1 0 1.704712 9.273132 10.204450 42 1 0 5.314102 8.155720 4.821097 43 1 0 5.575869 6.399913 4.964226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122055 0.000000 3 F 5.948758 5.275397 0.000000 4 O 2.827021 4.934061 4.195477 0.000000 5 H 3.702185 5.073094 4.277822 0.977930 0.000000 6 N 7.609703 7.033319 3.892799 4.849940 4.159658 7 N 5.593567 5.976962 3.879468 2.771675 1.973412 8 N 5.646104 6.184049 2.862965 2.969151 2.552046 9 N 2.567210 5.636066 5.387356 4.192601 5.145539 10 N 9.353634 11.747465 12.360938 11.736823 12.702563 11 C 6.846681 6.505668 4.324953 4.048404 3.204884 12 C 6.914544 6.812571 2.890986 4.276302 3.808554 13 C 4.691267 6.140984 2.742976 2.421537 2.515826 14 C 3.350537 4.912337 2.963058 1.379604 1.912135 15 C 3.671657 3.696575 2.422874 2.479938 2.917030 16 C 3.528512 2.338260 3.594808 2.807082 3.128780 17 C 4.628039 1.341141 3.982686 4.132827 4.346229 18 C 5.557207 2.407968 3.567729 5.048789 5.304174 19 C 5.759086 3.568192 2.346882 4.837984 5.071910 20 C 5.091403 4.064756 1.349692 3.787189 4.027862 21 C 2.868256 4.861960 3.276764 2.400160 3.206099 22 C 1.743937 5.000292 4.699225 2.898057 3.851239 23 C 1.714405 5.956632 7.080396 4.493685 5.400065 24 C 2.543601 6.140024 6.698591 4.927137 5.886537 25 C 3.989322 7.170819 7.764354 6.382782 7.345899 26 C 4.702002 8.073380 9.099639 7.342289 8.292088 27 C 6.078083 9.158718 10.152935 8.677725 9.634430 28 C 6.764621 9.436309 10.048126 9.152251 10.117569 29 C 6.301512 8.688782 8.864923 8.413096 9.369146 30 C 4.985031 7.536782 7.642647 7.028043 7.982735 31 C 8.198353 10.700497 11.314159 10.583359 11.548992 32 H 7.358986 6.765600 5.284499 4.628841 3.693245 33 H 7.415748 7.306732 2.672491 4.961337 4.648535 34 H 2.934985 2.589069 4.469952 2.438557 2.763225 35 H 6.161312 2.685848 4.499675 6.011728 6.319828 36 H 3.746358 5.606576 3.097213 3.329707 4.066619 37 H 2.445288 6.537964 8.108808 5.261947 6.110272 38 H 4.423423 8.101344 9.425848 7.190320 8.107817 39 H 6.776777 9.935920 11.167073 9.469448 10.413582 40 H 7.129248 9.155822 9.016913 9.036729 9.975723 41 H 4.920661 7.095899 6.719855 6.584382 7.511643 42 H 5.275681 6.510881 2.259376 3.356463 3.551137 43 H 4.719984 6.963453 3.799546 2.589458 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618924 6.142590 0.000000 10 N 15.688867 14.233524 13.667123 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422445 12 C 1.321511 2.198775 1.341523 7.192204 14.598061 13 C 3.609480 2.431647 1.454621 4.895377 12.339091 14 C 4.488136 2.870353 2.438682 3.775504 11.377072 15 C 4.924408 3.711836 3.270469 3.608109 10.991696 16 C 5.565827 4.207843 4.201851 4.021698 11.134797 17 C 6.147572 5.150043 5.129413 4.815641 11.372567 18 C 6.398117 5.809601 5.488332 5.079307 11.233275 19 C 5.606513 5.273241 4.685771 5.041379 11.463970 20 C 4.703046 4.188599 3.472968 4.541491 11.511514 21 C 5.780636 4.331210 3.757642 2.409538 9.954887 22 C 7.087866 5.393833 5.042955 1.300279 8.874970 23 C 9.193832 7.252282 7.176967 2.307883 7.766439 24 C 9.304452 7.564464 7.249335 1.377683 6.863679 25 C 10.632736 8.976962 8.576163 2.459519 5.388706 26 C 11.809122 10.034564 9.738481 3.740807 4.831560 27 C 13.044712 11.337146 10.974264 4.879436 3.508943 28 C 13.219845 11.685835 11.179291 5.072689 2.596043 29 C 12.190250 10.801963 10.192235 4.226142 3.509796 30 C 10.861614 9.427697 8.851495 2.840423 4.833351 31 C 14.582156 13.094845 12.552064 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574514 16.182826 33 H 2.152160 3.226364 2.129239 7.331992 14.510159 34 H 5.894993 4.214743 4.477261 4.116590 11.220741 35 H 7.441436 6.894010 6.567412 5.477829 10.938802 36 H 6.024827 4.877577 4.033136 2.565614 9.716576 37 H 10.052835 8.029282 8.069305 3.351046 7.730372 38 H 11.846874 9.943950 9.783191 4.094969 5.635285 39 H 13.955642 12.176030 11.877785 5.845013 3.487529 40 H 12.512571 11.281431 10.571933 4.860837 3.489038 41 H 10.084630 8.801814 8.125691 2.466591 5.652095 42 H 3.931539 3.305283 2.069538 4.941986 12.125091 43 H 4.147166 2.791322 2.085827 5.110476 12.428333 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061887 3.621127 1.516426 0.000000 15 C 4.647917 4.124062 2.680293 1.557454 0.000000 16 C 5.049926 5.058954 3.892550 2.586948 1.483312 17 C 5.760121 5.748438 4.984269 3.820740 2.455872 18 C 6.313665 5.870162 5.296402 4.363826 2.818296 19 C 5.746459 4.919447 4.477552 3.860362 2.418094 20 C 4.810189 3.856827 3.151130 2.664018 1.473462 21 C 5.480403 4.792414 2.596562 1.471149 1.575846 22 C 6.615748 6.176485 3.879454 2.616818 2.673012 23 C 8.507638 8.405154 6.080999 4.784747 4.870116 24 C 8.801967 8.378533 6.031579 4.829487 4.729152 25 C 10.202455 9.648813 7.308511 6.184283 5.972978 26 C 11.285512 10.869163 8.485100 7.328247 7.194303 27 C 12.578951 12.061822 9.689597 8.579902 8.373470 28 C 12.890052 12.166684 9.867993 8.845864 8.517324 29 C 11.964005 11.098962 8.885329 7.933998 7.524309 30 C 10.598093 9.794281 7.557677 6.563155 6.189239 31 C 14.290109 13.506016 11.229947 10.244078 9.880339 32 H 1.080290 3.136232 4.463325 4.878595 5.415070 33 H 3.151653 1.080343 2.873779 4.066940 4.436000 34 H 5.147552 5.493074 4.171405 2.767514 2.225507 35 H 7.380595 6.918962 6.322497 5.350973 3.796152 36 H 5.950129 4.885925 2.759036 2.183465 2.210291 37 H 9.279434 9.328198 7.024294 5.724353 5.842017 38 H 11.210370 10.981388 8.581487 7.379697 7.365470 39 H 13.431311 13.001465 10.604247 9.474261 9.314108 40 H 12.396170 11.381494 9.273421 8.418413 7.926532 41 H 9.922820 8.983629 6.847457 5.938799 5.480197 42 H 4.144538 2.665385 1.087203 2.176636 2.904768 43 H 3.898654 3.169930 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730669 4.053871 3.626885 2.650190 22 C 3.092066 4.135617 4.650929 4.581432 3.877636 23 C 4.717875 5.570417 6.309125 6.613159 6.136978 24 C 4.832099 5.572810 6.002678 6.183089 5.778285 25 C 6.092444 6.659744 6.901247 7.105776 6.848099 26 C 7.170105 7.726161 8.081738 8.394999 8.155457 27 C 8.378367 8.831617 9.054331 9.368315 9.219878 28 C 8.653558 9.007950 9.004774 9.229090 9.165655 29 C 7.795598 8.123198 7.972132 8.082880 8.033453 30 C 6.481418 6.907606 6.852226 6.937631 6.791356 31 C 10.020913 10.304120 10.217858 10.446505 10.450564 32 H 5.575806 6.209443 6.889951 6.476528 5.649857 33 H 5.543311 6.148762 6.025329 4.906011 3.890995 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385981 4.370389 3.695240 2.727879 37 H 5.536808 6.331525 7.160077 7.571319 7.140292 38 H 7.223360 7.854076 8.393071 8.769654 8.466652 39 H 9.243794 9.698699 9.993643 10.365067 10.216831 40 H 8.290551 8.529932 8.197657 8.226405 8.252853 41 H 5.926713 6.327147 6.120631 6.070931 5.926328 42 H 4.311571 5.250152 5.265744 4.247090 2.947448 43 H 4.673252 5.868688 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889287 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488882 5.518125 4.953602 3.764628 2.421893 30 C 5.127308 4.131974 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307783 7.332218 9.053355 9.470010 10.900782 33 H 5.003429 6.454740 8.788985 8.599168 9.773278 34 H 2.963985 3.065766 4.268613 4.684828 6.032782 35 H 4.862161 5.264432 6.676034 6.282107 6.995367 36 H 1.085500 2.131133 4.486127 3.910820 4.943574 37 H 4.931601 3.482908 1.080095 2.212209 2.944575 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868844 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896753 4.634855 3.406445 41 H 4.471005 3.733544 4.038673 2.675805 2.146679 42 H 2.751548 4.143826 6.478742 6.199398 7.343630 43 H 3.082646 4.110006 6.087918 6.127000 7.400630 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922101 13.243367 13.627523 12.755004 11.378669 33 H 11.051221 12.174165 12.159933 11.019228 9.770173 34 H 6.964222 8.243526 8.691013 7.976457 6.645885 35 H 8.124530 8.980987 8.850604 7.836129 6.842674 36 H 6.262159 7.326718 7.310492 6.225603 4.935239 37 H 2.912492 4.246261 5.282276 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602003 9.716913 9.742146 8.658632 7.391377 43 H 8.490017 9.705090 9.958693 9.056246 7.743240 31 32 33 34 35 31 C 0.000000 32 H 15.041375 0.000000 33 H 13.450707 4.167568 0.000000 34 H 10.088266 5.542245 6.116180 0.000000 35 H 9.977964 7.926812 7.016492 4.185972 0.000000 36 H 8.629788 6.874845 4.862088 3.974842 5.106809 37 H 6.624620 9.746141 9.766710 4.959506 7.468626 38 H 4.587105 11.773283 11.261067 6.856929 8.500050 39 H 2.673356 14.056242 13.152364 9.028207 9.903614 40 H 2.673816 13.231950 11.204424 8.591835 7.996134 41 H 4.601125 10.751201 8.889199 6.242766 6.149437 42 H 11.050361 5.193886 2.567921 4.796737 6.233323 43 H 11.319824 4.805305 3.522067 4.759614 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611045 2.251682 0.000000 39 H 8.325658 4.699123 2.460952 0.000000 40 H 6.548761 6.332368 4.958548 4.300514 0.000000 41 H 4.133206 4.785242 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829330 10.683384 8.927314 43 H 3.234449 6.967946 8.516887 10.571781 9.498260 41 42 43 41 H 0.000000 42 H 6.576990 0.000000 43 H 7.120476 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267945 0.0637217 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5478572542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000070 0.000041 -0.000029 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2109 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000000153 -0.000000715 2 9 -0.000000286 0.000000653 0.000000437 3 9 -0.000000546 0.000001467 0.000000600 4 8 0.000000038 0.000000881 -0.000000734 5 1 0.000000110 0.000001238 -0.000001043 6 7 -0.000000484 0.000002518 -0.000000111 7 7 -0.000000160 0.000002182 -0.000000807 8 7 -0.000000094 0.000001895 -0.000000372 9 7 0.000000156 -0.000000646 -0.000000038 10 7 0.000000351 -0.000003624 0.000000841 11 6 -0.000000353 0.000002449 -0.000001026 12 6 -0.000000497 0.000002506 -0.000000056 13 6 0.000000027 0.000001287 -0.000000373 14 6 -0.000000061 0.000001124 -0.000000324 15 6 -0.000000322 0.000000606 -0.000000026 16 6 -0.000000066 0.000000671 0.000000063 17 6 -0.000000420 0.000000872 0.000000409 18 6 -0.000000601 0.000000552 0.000001028 19 6 -0.000000648 0.000000887 0.000001070 20 6 -0.000000509 0.000001116 0.000000583 21 6 -0.000000051 0.000000377 0.000000072 22 6 0.000000180 -0.000000087 -0.000000366 23 6 0.000000406 -0.000000945 -0.000000541 24 6 0.000000297 -0.000001101 -0.000000226 25 6 0.000000390 -0.000001673 -0.000000011 26 6 0.000000537 -0.000002046 -0.000000171 27 6 0.000000621 -0.000002736 -0.000000151 28 6 0.000000371 -0.000002608 0.000000555 29 6 0.000000227 -0.000002231 0.000000619 30 6 0.000000209 -0.000001592 0.000000511 31 6 0.000000506 -0.000003147 0.000000717 32 1 -0.000000260 0.000002768 -0.000000930 33 1 -0.000000590 0.000002287 0.000000117 34 1 -0.000000019 0.000000581 -0.000000291 35 1 -0.000000649 0.000000469 0.000001301 36 1 -0.000000164 0.000000345 0.000000148 37 1 0.000000644 -0.000001209 -0.000000916 38 1 0.000000685 -0.000002038 -0.000000639 39 1 0.000000728 -0.000002961 -0.000000211 40 1 0.000000039 -0.000002194 0.000001085 41 1 -0.000000006 -0.000001313 0.000000697 42 1 -0.000000226 0.000001270 -0.000000064 43 1 -0.000000032 0.000001302 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003624 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000060 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 3.91D-11 DEPred=-6.22D-12 R=-6.29D+00 Trust test=-6.29D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.79936303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22509 0.77491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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0.00000 -0.00000 0.00725 D92 -3.12512 -0.00000 -0.00000 0.00000 -0.00000 -3.12512 D93 3.13502 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 -0.00000 0.00000 -0.00574 D96 3.13724 0.00000 0.00000 -0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 -0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 -0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D107 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.370498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606842 5.318272 7.278279 2 9 0 -1.117589 7.949357 3.830022 3 9 0 3.886688 9.618562 3.858105 4 8 0 3.104101 5.630772 4.900760 5 1 0 3.259506 5.388348 3.966187 6 7 0 5.281244 7.428706 0.957486 7 7 0 4.376836 6.028878 2.470981 8 7 0 4.959887 7.077849 3.090267 9 7 0 2.045532 7.545525 8.477221 10 7 0 -0.362083 9.394123 15.463707 11 6 0 4.592463 6.285998 1.193331 12 6 0 5.490405 7.901367 2.173724 13 6 0 4.932937 7.176724 4.541273 14 6 0 3.528690 6.933776 5.059554 15 6 0 2.414501 8.012835 4.918588 16 6 0 1.056035 7.523324 4.579234 17 6 0 0.112342 8.380429 4.146421 18 6 0 0.347003 9.811561 4.260692 19 6 0 1.636140 10.187592 4.203212 20 6 0 2.660895 9.352325 4.356319 21 6 0 3.059350 7.586273 6.291725 22 6 0 2.276076 6.926760 7.357084 23 6 0 0.975937 5.536112 8.857420 24 6 0 1.308890 6.770025 9.345534 25 6 0 0.949587 7.317670 10.667248 26 6 0 0.334595 6.521077 11.642161 27 6 0 -0.006431 7.050544 12.876464 28 6 0 0.270960 8.394685 13.152902 29 6 0 0.890093 9.199489 12.190659 30 6 0 1.225472 8.659655 10.957988 31 6 0 -0.079702 8.948476 14.433010 32 1 0 4.240155 5.626630 0.413498 33 1 0 6.002612 8.815472 2.436776 34 1 0 0.824409 6.471838 4.695392 35 1 0 -0.477022 10.448584 4.576558 36 1 0 3.686051 8.378499 6.689135 37 1 0 0.399323 4.753528 9.328253 38 1 0 0.125861 5.475465 11.443450 39 1 0 -0.481519 6.430904 13.628515 40 1 0 1.103182 10.239257 12.412128 41 1 0 1.704751 9.273119 10.204455 42 1 0 5.314117 8.155713 4.821082 43 1 0 5.575880 6.399904 4.964199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122070 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934063 4.195478 0.000000 5 H 3.702183 5.073092 4.277821 0.977930 0.000000 6 N 7.609703 7.033320 3.892793 4.849941 4.159660 7 N 5.593562 5.976950 3.879457 2.771673 1.973410 8 N 5.646101 6.184050 2.862962 2.969151 2.552047 9 N 2.567209 5.636033 5.387352 4.192602 5.145539 10 N 9.353634 11.747373 12.360924 11.736826 12.702563 11 C 6.846679 6.505658 4.324942 4.048404 3.204884 12 C 6.914544 6.812577 2.890987 4.276304 3.808557 13 C 4.691263 6.140985 2.742978 2.421537 2.515827 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917025 16 C 3.528524 2.338260 3.594808 2.807081 3.128775 17 C 4.628052 1.341141 3.982686 4.132827 4.346225 18 C 5.557218 2.407968 3.567730 5.048789 5.304170 19 C 5.759094 3.568192 2.346883 4.837984 5.071907 20 C 5.091410 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000283 4.699226 2.898057 3.851238 23 C 1.714405 5.956621 7.080397 4.493684 5.400063 24 C 2.543601 6.139991 6.698588 4.927138 5.886536 25 C 3.989322 7.170767 7.764348 6.382784 7.345899 26 C 4.702002 8.073310 9.099632 7.342295 8.292090 27 C 6.078083 9.158638 10.152925 8.677730 9.634432 28 C 6.764621 9.436232 10.048115 9.152254 10.117569 29 C 6.301512 8.688721 8.864912 8.413096 9.369144 30 C 4.985031 7.536733 7.642638 7.028042 7.982733 31 C 8.198353 10.700411 11.314146 10.583362 11.548992 32 H 7.358984 6.765583 5.284485 4.628840 3.693244 33 H 7.415750 7.306747 2.672501 4.961340 4.648539 34 H 2.934999 2.589070 4.469952 2.438557 2.763220 35 H 6.161321 2.685848 4.499675 6.011726 6.319824 36 H 3.746357 5.606572 3.097215 3.329707 4.066619 37 H 2.445288 6.537957 8.108810 5.261946 6.110270 38 H 4.423423 8.101271 9.425844 7.190328 8.107822 39 H 6.776777 9.935831 11.167063 9.469455 10.413586 40 H 7.129248 9.155764 9.016900 9.036728 9.975719 41 H 4.920661 7.095868 6.719847 6.584379 7.511638 42 H 5.275677 6.510884 2.259381 3.356463 3.551138 43 H 4.719974 6.963454 3.799549 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618921 6.142593 0.000000 10 N 15.688864 14.233523 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422438 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895386 12.339111 14 C 4.488136 2.870349 2.438682 3.775505 11.377075 15 C 4.924403 3.711822 3.270465 3.608100 10.991675 16 C 5.565824 4.207829 4.201848 4.021679 11.134752 17 C 6.147571 5.150029 5.129412 4.815612 11.372494 18 C 6.398116 5.809587 5.488330 5.079275 11.233193 19 C 5.606510 5.273228 4.685769 5.041356 11.463911 20 C 4.703041 4.188585 3.472965 4.541479 11.511482 21 C 5.780636 4.331205 3.757641 2.409539 9.954887 22 C 7.087866 5.393829 5.042955 1.300279 8.874971 23 C 9.193832 7.252278 7.176968 2.307883 7.766439 24 C 9.304451 7.564461 7.249338 1.377683 6.863679 25 C 10.632735 8.976960 8.576168 2.459519 5.388707 26 C 11.809124 10.034566 9.738491 3.740809 4.831560 27 C 13.044713 11.337147 10.974275 4.879437 3.508943 28 C 13.219842 11.685834 11.179298 5.072689 2.596043 29 C 12.190244 10.801958 10.192238 4.226140 3.509797 30 C 10.861609 9.427691 8.851496 2.840421 4.833351 31 C 14.582153 13.094844 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129239 7.331999 14.510173 34 H 5.894990 4.214731 4.477259 4.116573 11.220701 35 H 7.441435 6.893997 6.567411 5.477791 10.938698 36 H 6.024827 4.877573 4.033137 2.565619 9.716584 37 H 10.052834 8.029278 8.069305 3.351046 7.730373 38 H 11.846880 9.943956 9.783205 4.094973 5.635285 39 H 13.955644 12.176034 11.877798 5.845015 3.487529 40 H 12.512563 11.281423 10.571933 4.860835 3.489038 41 H 10.084622 8.801804 8.125687 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.941996 12.125113 43 H 4.147167 2.791326 2.085828 5.110492 12.428372 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124062 2.680293 1.557453 0.000000 16 C 5.049915 5.058956 3.892550 2.586948 1.483311 17 C 5.760110 5.748443 4.984271 3.820740 2.455871 18 C 6.313654 5.870167 5.296403 4.363824 2.818295 19 C 5.746447 4.919451 4.477553 3.860361 2.418093 20 C 4.810177 3.856828 3.151130 2.664017 1.473462 21 C 5.480399 4.792416 2.596563 1.471149 1.575847 22 C 6.615745 6.176487 3.879456 2.616818 2.673010 23 C 8.507635 8.405156 6.081002 4.784747 4.870115 24 C 8.801963 8.378536 6.031587 4.829488 4.729144 25 C 10.202450 9.648818 7.308523 6.184285 5.972966 26 C 11.285511 10.869171 8.485118 7.328252 7.194288 27 C 12.578949 12.061830 9.689617 8.579907 8.373452 28 C 12.890046 12.166689 9.868009 8.845866 8.517306 29 C 11.963996 11.098963 8.885340 7.933997 7.524293 30 C 10.598084 9.794281 7.557685 6.563154 6.189226 31 C 14.290102 13.506022 11.229965 10.244081 9.880319 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873780 4.066944 4.436007 34 H 5.147543 5.493076 4.171405 2.767515 2.225507 35 H 7.380584 6.918967 6.322497 5.350971 3.796150 36 H 5.950126 4.885927 2.759039 2.183466 2.210291 37 H 9.279431 9.328199 7.024294 5.724353 5.842018 38 H 11.210372 10.981401 8.581509 7.379705 7.365456 39 H 13.431310 13.001476 10.604270 9.474268 9.314090 40 H 12.396159 11.381493 9.273429 8.418411 7.926516 41 H 9.922808 8.983625 6.847458 5.938795 5.480187 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626882 2.650190 22 C 3.092061 4.135609 4.650919 4.581425 3.877634 23 C 4.717871 5.570408 6.309115 6.613153 6.136976 24 C 4.832082 5.572782 6.002648 6.183068 5.778275 25 C 6.092417 6.659701 6.901200 7.105742 6.848082 26 C 7.170071 7.726106 8.081679 8.394958 8.155436 27 C 8.378328 8.831554 9.054262 9.368266 9.219854 28 C 8.653520 9.007889 9.004706 9.229041 9.165629 29 C 7.795567 8.123147 7.972074 8.082837 8.033430 30 C 6.481393 6.907566 6.852180 6.937596 6.791338 31 C 10.020871 10.304052 10.217781 10.446449 10.450535 32 H 5.575790 6.209426 6.889933 6.476511 5.649841 33 H 5.543320 6.148775 6.025344 4.906025 3.891006 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370382 3.695235 2.727877 37 H 5.536806 6.331521 7.160071 7.571315 7.140292 38 H 7.223324 7.854020 8.393012 8.769614 8.466633 39 H 9.243751 9.698630 9.993568 10.365014 10.216804 40 H 8.290522 8.529884 8.197600 8.226362 8.252829 41 H 5.926696 6.327119 6.120598 6.070905 5.926313 42 H 4.311574 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401154 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953603 3.764628 2.421893 30 C 5.127305 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307778 7.332212 9.053350 9.470002 10.900773 33 H 5.003434 6.454745 8.788989 8.599175 9.773287 34 H 2.963985 3.065762 4.268609 4.684811 6.032758 35 H 4.862155 5.264420 6.676020 6.282070 6.995308 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471000 3.733542 4.038675 2.675805 2.146679 42 H 2.751550 4.143829 6.478745 6.199406 7.343643 43 H 3.082649 4.110010 6.087922 6.127014 7.400652 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627511 12.754990 11.378657 33 H 11.051234 12.174180 12.159944 11.019235 9.770179 34 H 6.964190 8.243490 8.690980 7.976429 6.645863 35 H 8.124455 8.980900 8.850517 7.836056 6.842616 36 H 6.262168 7.326728 7.310499 6.225607 4.935241 37 H 2.912489 4.246259 5.282277 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602022 9.716934 9.742164 8.658644 7.391386 43 H 8.490049 9.705126 9.958725 9.056269 7.743257 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088229 5.542230 6.116188 0.000000 35 H 9.977867 7.926795 7.016507 4.185971 0.000000 36 H 8.629796 6.874841 4.862093 3.974841 5.106800 37 H 6.624621 9.746136 9.766714 4.959505 7.468618 38 H 4.587105 11.773280 11.261084 6.856896 8.499976 39 H 2.673357 14.056235 13.152381 9.028168 9.903519 40 H 2.673816 13.231934 11.204429 8.591809 7.996063 41 H 4.601124 10.751186 8.889200 6.242752 6.149396 42 H 11.050381 5.193886 2.567922 4.796739 6.233324 43 H 11.319860 4.805309 3.522064 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611057 2.251674 0.000000 39 H 8.325669 4.699120 2.460951 0.000000 40 H 6.548762 6.332371 4.958548 4.300514 0.000000 41 H 4.133204 4.785246 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829353 10.683409 8.927324 43 H 3.234455 6.967946 8.516924 10.571822 9.498280 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120484 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490622399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000054 -0.000032 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2155 426. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3334 326. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000360 -0.000000274 -0.000000867 2 9 -0.000000442 0.000000615 0.000000365 3 9 -0.000000593 0.000001440 0.000000612 4 8 0.000000179 0.000000901 -0.000000837 5 1 0.000000099 0.000001303 -0.000000883 6 7 -0.000000445 0.000002725 -0.000000212 7 7 -0.000000200 0.000001868 -0.000000896 8 7 -0.000000210 0.000002010 -0.000000355 9 7 0.000000110 -0.000000679 0.000000142 10 7 0.000000472 -0.000003624 0.000000956 11 6 -0.000000258 0.000002527 -0.000000705 12 6 -0.000000428 0.000002400 -0.000000309 13 6 -0.000000117 0.000001359 -0.000000322 14 6 -0.000000111 0.000000826 -0.000000397 15 6 -0.000000377 0.000000769 0.000000209 16 6 -0.000000139 0.000000697 0.000000116 17 6 -0.000000178 0.000000469 0.000000548 18 6 -0.000000597 0.000000865 0.000000947 19 6 -0.000000585 0.000000950 0.000000993 20 6 -0.000000437 0.000001029 0.000000618 21 6 -0.000000061 0.000000428 -0.000000195 22 6 0.000000129 -0.000000146 -0.000000251 23 6 0.000000498 -0.000000834 -0.000000669 24 6 0.000000365 -0.000000962 -0.000000204 25 6 0.000000351 -0.000001633 -0.000000036 26 6 0.000000637 -0.000002034 -0.000000356 27 6 0.000000602 -0.000002615 0.000000004 28 6 0.000000418 -0.000002619 0.000000465 29 6 0.000000189 -0.000002177 0.000000684 30 6 0.000000118 -0.000001758 0.000000467 31 6 0.000000377 -0.000003188 0.000000665 32 1 -0.000000209 0.000002771 -0.000000882 33 1 -0.000000608 0.000002276 0.000000156 34 1 -0.000000001 0.000000703 -0.000000315 35 1 -0.000000711 0.000000479 0.000001300 36 1 -0.000000129 0.000000325 0.000000193 37 1 0.000000654 -0.000001200 -0.000000915 38 1 0.000000732 -0.000002035 -0.000000606 39 1 0.000000770 -0.000002966 -0.000000184 40 1 0.000000025 -0.000002241 0.000001087 41 1 -0.000000017 -0.000001306 0.000000668 42 1 -0.000000285 0.000001302 -0.000000058 43 1 0.000000053 0.000001257 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003624 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000053 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -3.23D-11 DEPred=-2.37D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.80905652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45400 0.54600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74883 R13 2.45717 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0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.649447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606814 5.318284 7.278270 2 9 0 -1.117588 7.949357 3.829993 3 9 0 3.886689 9.618562 3.858105 4 8 0 3.104093 5.630775 4.900762 5 1 0 3.259505 5.388348 3.966190 6 7 0 5.281260 7.428699 0.957496 7 7 0 4.376848 6.028872 2.470989 8 7 0 4.959891 7.077847 3.090276 9 7 0 2.045523 7.545529 8.477220 10 7 0 -0.362048 9.394107 15.463727 11 6 0 4.592482 6.285988 1.193340 12 6 0 5.490412 7.901364 2.173733 13 6 0 4.932932 7.176726 4.541282 14 6 0 3.528683 6.933778 5.059555 15 6 0 2.414494 8.012839 4.918583 16 6 0 1.056030 7.523327 4.579222 17 6 0 0.112340 8.380430 4.146399 18 6 0 0.347001 9.811563 4.260666 19 6 0 1.636139 10.187593 4.203193 20 6 0 2.660892 9.352327 4.356311 21 6 0 3.059337 7.586278 6.291723 22 6 0 2.276060 6.926767 7.357081 23 6 0 0.975914 5.536122 8.857414 24 6 0 1.308877 6.770031 9.345532 25 6 0 0.949583 7.317671 10.667250 26 6 0 0.334608 6.521072 11.642169 27 6 0 -0.006409 7.050535 12.876476 28 6 0 0.270975 8.394678 13.152913 29 6 0 0.890091 9.199488 12.190664 30 6 0 1.225461 8.659658 10.957988 31 6 0 -0.079677 8.948464 14.433026 32 1 0 4.240182 5.626616 0.413507 33 1 0 6.002613 8.815472 2.436787 34 1 0 0.824403 6.471841 4.695381 35 1 0 -0.477026 10.448587 4.576524 36 1 0 3.686037 8.378504 6.689134 37 1 0 0.399294 4.753541 9.328244 38 1 0 0.125883 5.475459 11.443459 39 1 0 -0.481483 6.430891 13.628532 40 1 0 1.103175 10.239257 12.412132 41 1 0 1.704727 9.273127 10.204451 42 1 0 5.314109 8.155716 4.821090 43 1 0 5.575874 6.399907 4.964213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948760 5.275398 0.000000 4 O 2.827020 4.934061 4.195478 0.000000 5 H 3.702184 5.073091 4.277821 0.977930 0.000000 6 N 7.609703 7.033319 3.892796 4.849941 4.159659 7 N 5.593565 5.976954 3.879462 2.771674 1.973411 8 N 5.646102 6.184049 2.862963 2.969151 2.552047 9 N 2.567210 5.636051 5.387354 4.192602 5.145539 10 N 9.353634 11.747422 12.360931 11.736824 12.702563 11 C 6.846680 6.505662 4.324947 4.048405 3.204884 12 C 6.914544 6.812574 2.890987 4.276304 3.808556 13 C 4.691265 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671661 3.696575 2.422874 2.479938 2.917027 16 C 3.528518 2.338260 3.594809 2.807081 3.128777 17 C 4.628046 1.341141 3.982686 4.132826 4.346225 18 C 5.557213 2.407968 3.567730 5.048789 5.304170 19 C 5.759091 3.568192 2.346882 4.837983 5.071907 20 C 5.091407 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276765 2.400160 3.206099 22 C 1.743937 5.000288 4.699225 2.898057 3.851238 23 C 1.714405 5.956627 7.080397 4.493685 5.400064 24 C 2.543601 6.140009 6.698590 4.927138 5.886537 25 C 3.989322 7.170795 7.764351 6.382783 7.345899 26 C 4.702002 8.073349 9.099636 7.342292 8.292088 27 C 6.078083 9.158682 10.152930 8.677728 9.634430 28 C 6.764621 9.436273 10.048121 9.152252 10.117569 29 C 6.301512 8.688752 8.864918 8.413096 9.369145 30 C 4.985031 7.536758 7.642642 7.028043 7.982734 31 C 8.198353 10.700457 11.314152 10.583360 11.548992 32 H 7.358985 6.765590 5.284491 4.628841 3.693245 33 H 7.415749 7.306740 2.672496 4.961339 4.648538 34 H 2.934991 2.589070 4.469953 2.438557 2.763222 35 H 6.161317 2.685848 4.499675 6.011727 6.319825 36 H 3.746358 5.606574 3.097214 3.329707 4.066619 37 H 2.445288 6.537962 8.108809 5.261946 6.110271 38 H 4.423422 8.101312 9.425846 7.190324 8.107819 39 H 6.776777 9.935881 11.167068 9.469451 10.413584 40 H 7.129247 9.155793 9.016906 9.036729 9.975721 41 H 4.920661 7.095883 6.719851 6.584381 7.511640 42 H 5.275678 6.510883 2.259379 3.356463 3.551138 43 H 4.719979 6.963453 3.799548 2.589457 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618922 6.142592 0.000000 10 N 15.688865 14.233523 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192206 14.598065 13 C 3.609480 2.431648 1.454621 4.895381 12.339101 14 C 4.488136 2.870351 2.438682 3.775505 11.377073 15 C 4.924406 3.711828 3.270467 3.608105 10.991686 16 C 5.565826 4.207835 4.201849 4.021689 11.134776 17 C 6.147571 5.150034 5.129412 4.815628 11.372533 18 C 6.398116 5.809592 5.488330 5.079293 11.233237 19 C 5.606510 5.273233 4.685769 5.041369 11.463943 20 C 4.703043 4.188591 3.472966 4.541486 11.511499 21 C 5.780636 4.331207 3.757641 2.409539 9.954887 22 C 7.087866 5.393831 5.042955 1.300279 8.874970 23 C 9.193832 7.252280 7.176967 2.307883 7.766439 24 C 9.304452 7.564463 7.249336 1.377683 6.863678 25 C 10.632736 8.976961 8.576165 2.459519 5.388706 26 C 11.809123 10.034565 9.738486 3.740807 4.831560 27 C 13.044713 11.337146 10.974269 4.879436 3.508943 28 C 13.219844 11.685834 11.179295 5.072689 2.596043 29 C 12.190247 10.801961 10.192237 4.226141 3.509797 30 C 10.861612 9.427695 8.851496 2.840422 4.833351 31 C 14.582155 13.094844 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182820 33 H 2.152160 3.226364 2.129239 7.331995 14.510166 34 H 5.894992 4.214737 4.477260 4.116581 11.220721 35 H 7.441434 6.894001 6.567411 5.477813 10.938754 36 H 6.024827 4.877575 4.033136 2.565616 9.716580 37 H 10.052835 8.029281 8.069305 3.351046 7.730372 38 H 11.846877 9.943953 9.783197 4.094971 5.635285 39 H 13.955643 12.176032 11.877791 5.845014 3.487529 40 H 12.512567 11.281427 10.571933 4.860836 3.489038 41 H 10.084626 8.801810 8.125689 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125102 43 H 4.147166 2.791324 2.085827 5.110484 12.428353 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621128 1.516426 0.000000 15 C 4.647911 4.124062 2.680293 1.557453 0.000000 16 C 5.049920 5.058955 3.892550 2.586948 1.483311 17 C 5.760114 5.748440 4.984270 3.820740 2.455872 18 C 6.313658 5.870163 5.296402 4.363825 2.818296 19 C 5.746451 4.919448 4.477552 3.860361 2.418093 20 C 4.810182 3.856827 3.151130 2.664018 1.473462 21 C 5.480401 4.792415 2.596562 1.471149 1.575846 22 C 6.615747 6.176486 3.879455 2.616818 2.673011 23 C 8.507637 8.405156 6.081001 4.784747 4.870116 24 C 8.801965 8.378535 6.031583 4.829487 4.729148 25 C 10.202453 9.648816 7.308517 6.184284 5.972972 26 C 11.285512 10.869167 8.485108 7.328249 7.194297 27 C 12.578950 12.061826 9.689606 8.579904 8.373462 28 C 12.890049 12.166686 9.868001 8.845865 8.517316 29 C 11.964001 11.098963 8.885335 7.933998 7.524301 30 C 10.598089 9.794281 7.557681 6.563155 6.189232 31 C 14.290106 13.506019 11.229956 10.244080 9.880330 32 H 1.080290 3.136232 4.463325 4.878593 5.415063 33 H 3.151653 1.080343 2.873779 4.066942 4.436004 34 H 5.147548 5.493075 4.171405 2.767514 2.225507 35 H 7.380588 6.918964 6.322497 5.350972 3.796151 36 H 5.950127 4.885926 2.759037 2.183465 2.210291 37 H 9.279433 9.328199 7.024294 5.724353 5.842018 38 H 11.210371 10.981394 8.581497 7.379700 7.365464 39 H 13.431310 13.001470 10.604257 9.474264 9.314100 40 H 12.396165 11.381494 9.273426 8.418413 7.926524 41 H 9.922814 8.983628 6.847459 5.938798 5.480192 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898656 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092064 4.135613 4.650925 4.581429 3.877635 23 C 4.717873 5.570414 6.309122 6.613157 6.136978 24 C 4.832091 5.572798 6.002665 6.183080 5.778281 25 C 6.092431 6.659725 6.901226 7.105761 6.848091 26 C 7.170090 7.726136 8.081712 8.394981 8.155448 27 C 8.378349 8.831589 9.054301 9.368294 9.219867 28 C 8.653540 9.007922 9.004743 9.229068 9.165643 29 C 7.795582 8.123174 7.972105 8.082860 8.033442 30 C 6.481406 6.907587 6.852205 6.937615 6.791348 31 C 10.020893 10.304088 10.217823 10.446480 10.450551 32 H 5.575797 6.209433 6.889940 6.476518 5.649848 33 H 5.543316 6.148768 6.025337 4.906017 3.891001 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370387 3.695239 2.727878 37 H 5.536807 6.331524 7.160075 7.571318 7.140293 38 H 7.223344 7.854052 8.393046 8.769637 8.466644 39 H 9.243775 9.698669 9.993610 10.365044 10.216819 40 H 8.290536 8.529909 8.197630 8.226384 8.252842 41 H 5.926704 6.327132 6.120614 6.070918 5.926320 42 H 4.311572 5.250153 5.265746 4.247092 2.947450 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307781 7.332216 9.053353 9.470006 10.900778 33 H 5.003432 6.454742 8.788987 8.599172 9.773282 34 H 2.963984 3.065764 4.268611 4.684819 6.032770 35 H 4.862159 5.264427 6.676029 6.282091 6.995341 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199402 7.343636 43 H 3.082648 4.110008 6.087920 6.127007 7.400641 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922098 13.243363 13.627518 12.754997 11.378663 33 H 11.051227 12.174172 12.159939 11.019232 9.770176 34 H 6.964207 8.243509 8.690997 7.976442 6.645873 35 H 8.124498 8.980949 8.850565 7.836095 6.842647 36 H 6.262163 7.326722 7.310496 6.225605 4.935241 37 H 2.912490 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716922 9.742155 8.658638 7.391381 43 H 8.490032 9.705107 9.958708 9.056258 7.743249 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450713 4.167569 0.000000 34 H 10.088248 5.542238 6.116185 0.000000 35 H 9.977920 7.926801 7.016499 4.185971 0.000000 36 H 8.629792 6.874843 4.862090 3.974841 5.106806 37 H 6.624620 9.746139 9.766712 4.959505 7.468624 38 H 4.587105 11.773282 11.261075 6.856914 8.500018 39 H 2.673357 14.056239 13.152372 9.028188 9.903573 40 H 2.673816 13.231942 11.204427 8.591821 7.996100 41 H 4.601125 10.751194 8.889200 6.242758 6.149416 42 H 11.050370 5.193886 2.567921 4.796738 6.233324 43 H 11.319842 4.805307 3.522065 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611050 2.251678 0.000000 39 H 8.325663 4.699121 2.460952 0.000000 40 H 6.548762 6.332369 4.958548 4.300514 0.000000 41 H 4.133206 4.785243 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829340 10.683395 8.927320 43 H 3.234452 6.967946 8.516903 10.571800 9.498271 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120482 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484234674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000029 0.000017 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2659 603. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1926 1809. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000000207 -0.000000735 2 9 -0.000000214 0.000000660 0.000000466 3 9 -0.000000547 0.000001419 0.000000585 4 8 0.000000103 0.000000890 -0.000000804 5 1 0.000000100 0.000001275 -0.000000952 6 7 -0.000000481 0.000002751 -0.000000401 7 7 -0.000000097 0.000002171 -0.000000709 8 7 -0.000000227 0.000001802 -0.000000478 9 7 0.000000137 -0.000000554 -0.000000049 10 7 0.000000376 -0.000003610 0.000000844 11 6 -0.000000360 0.000002480 -0.000000714 12 6 -0.000000439 0.000002289 0.000000024 13 6 -0.000000084 0.000001329 -0.000000446 14 6 0.000000005 0.000001005 -0.000000370 15 6 -0.000000171 0.000000670 0.000000089 16 6 -0.000000230 0.000000691 0.000000007 17 6 -0.000000492 0.000000880 0.000000411 18 6 -0.000000558 0.000000581 0.000001057 19 6 -0.000000738 0.000000923 0.000001049 20 6 -0.000000511 0.000001130 0.000000596 21 6 -0.000000061 0.000000356 0.000000026 22 6 0.000000154 -0.000000171 -0.000000305 23 6 0.000000501 -0.000000964 -0.000000655 24 6 0.000000298 -0.000001124 -0.000000272 25 6 0.000000381 -0.000001615 0.000000015 26 6 0.000000518 -0.000002075 -0.000000168 27 6 0.000000577 -0.000002549 -0.000000061 28 6 0.000000370 -0.000002652 0.000000476 29 6 0.000000175 -0.000002234 0.000000764 30 6 0.000000224 -0.000001615 0.000000520 31 6 0.000000481 -0.000003211 0.000000676 32 1 -0.000000262 0.000002783 -0.000000951 33 1 -0.000000552 0.000002305 0.000000115 34 1 -0.000000008 0.000000561 -0.000000302 35 1 -0.000000614 0.000000434 0.000001304 36 1 -0.000000139 0.000000354 0.000000161 37 1 0.000000670 -0.000001192 -0.000000922 38 1 0.000000696 -0.000002034 -0.000000639 39 1 0.000000724 -0.000002941 -0.000000240 40 1 0.000000056 -0.000002242 0.000001081 41 1 0.000000039 -0.000001316 0.000000678 42 1 -0.000000252 0.000001278 -0.000000046 43 1 -0.000000000 0.000001289 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000069 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 2.91D-11 DEPred=-1.65D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.21961553D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40071 0.59929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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-0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.515590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318278 7.278275 2 9 0 -1.117590 7.949357 3.830013 3 9 0 3.886687 9.618561 3.858102 4 8 0 3.104098 5.630773 4.900761 5 1 0 3.259505 5.388348 3.966188 6 7 0 5.281252 7.428702 0.957490 7 7 0 4.376840 6.028876 2.470984 8 7 0 4.959888 7.077848 3.090271 9 7 0 2.045529 7.545527 8.477220 10 7 0 -0.362069 9.394116 15.463715 11 6 0 4.592471 6.285994 1.193334 12 6 0 5.490409 7.901365 2.173728 13 6 0 4.932935 7.176725 4.541277 14 6 0 3.528687 6.933777 5.059554 15 6 0 2.414498 8.012837 4.918586 16 6 0 1.056032 7.523325 4.579229 17 6 0 0.112340 8.380430 4.146414 18 6 0 0.347002 9.811562 4.260683 19 6 0 1.636139 10.187592 4.203205 20 6 0 2.660894 9.352325 4.356315 21 6 0 3.059345 7.586275 6.291724 22 6 0 2.276070 6.926763 7.357083 23 6 0 0.975927 5.536117 8.857417 24 6 0 1.308885 6.770028 9.345533 25 6 0 0.949585 7.317671 10.667248 26 6 0 0.334601 6.521075 11.642164 27 6 0 -0.006422 7.050540 12.876468 28 6 0 0.270966 8.394682 13.152906 29 6 0 0.890091 9.199489 12.190661 30 6 0 1.225467 8.659656 10.957988 31 6 0 -0.079692 8.948471 14.433016 32 1 0 4.240166 5.626624 0.413501 33 1 0 6.002615 8.815471 2.436780 34 1 0 0.824407 6.471839 4.695388 35 1 0 -0.477023 10.448586 4.576547 36 1 0 3.686046 8.378501 6.689134 37 1 0 0.399311 4.753533 9.328249 38 1 0 0.125871 5.475462 11.443454 39 1 0 -0.481503 6.430898 13.628522 40 1 0 1.103177 10.239257 12.412129 41 1 0 1.704740 9.273123 10.204453 42 1 0 5.314113 8.155714 4.821085 43 1 0 5.575878 6.399906 4.964204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827019 4.934063 4.195478 0.000000 5 H 3.702183 5.073092 4.277820 0.977930 0.000000 6 N 7.609703 7.033324 3.892794 4.849942 4.159660 7 N 5.593563 5.976953 3.879457 2.771674 1.973411 8 N 5.646102 6.184051 2.862961 2.969151 2.552048 9 N 2.567210 5.636039 5.387355 4.192602 5.145539 10 N 9.353634 11.747390 12.360929 11.736825 12.702563 11 C 6.846679 6.505662 4.324942 4.048404 3.204884 12 C 6.914544 6.812579 2.890987 4.276304 3.808557 13 C 4.691263 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671663 3.696575 2.422874 2.479938 2.917026 16 C 3.528521 2.338260 3.594808 2.807081 3.128776 17 C 4.628048 1.341141 3.982686 4.132827 4.346226 18 C 5.557215 2.407968 3.567730 5.048789 5.304170 19 C 5.759092 3.568191 2.346883 4.837983 5.071907 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000284 4.699227 2.898057 3.851238 23 C 1.714405 5.956621 7.080398 4.493684 5.400063 24 C 2.543601 6.139996 6.698590 4.927138 5.886536 25 C 3.989322 7.170776 7.764351 6.382783 7.345898 26 C 4.702002 8.073323 9.099635 7.342293 8.292089 27 C 6.078083 9.158653 10.152929 8.677729 9.634431 28 C 6.764621 9.436246 10.048120 9.152253 10.117569 29 C 6.301512 8.688730 8.864917 8.413097 9.369144 30 C 4.985031 7.536740 7.642642 7.028042 7.982733 31 C 8.198353 10.700427 11.314151 10.583361 11.548992 32 H 7.358984 6.765589 5.284485 4.628841 3.693245 33 H 7.415750 7.306748 2.672500 4.961340 4.648539 34 H 2.934995 2.589070 4.469952 2.438557 2.763221 35 H 6.161318 2.685848 4.499675 6.011727 6.319825 36 H 3.746357 5.606572 3.097216 3.329707 4.066619 37 H 2.445288 6.537956 8.108810 5.261946 6.110270 38 H 4.423422 8.101286 9.425846 7.190326 8.107821 39 H 6.776777 9.935849 11.167067 9.469453 10.413585 40 H 7.129248 9.155772 9.016905 9.036729 9.975720 41 H 4.920661 7.095871 6.719851 6.584380 7.511639 42 H 5.275677 6.510884 2.259381 3.356463 3.551138 43 H 4.719976 6.963454 3.799549 2.589457 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618921 6.142593 0.000000 10 N 15.688865 14.233523 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895384 12.339107 14 C 4.488136 2.870349 2.438682 3.775505 11.377074 15 C 4.924405 3.711824 3.270466 3.608102 10.991680 16 C 5.565827 4.207831 4.201850 4.021682 11.134761 17 C 6.147574 5.150032 5.129413 4.815617 11.372508 18 C 6.398119 5.809590 5.488331 5.079281 11.233209 19 C 5.606513 5.273230 4.685770 5.041361 11.463923 20 C 4.703043 4.188587 3.472966 4.541482 11.511490 21 C 5.780636 4.331206 3.757641 2.409539 9.954887 22 C 7.087866 5.393830 5.042955 1.300279 8.874970 23 C 9.193832 7.252279 7.176967 2.307883 7.766439 24 C 9.304452 7.564462 7.249337 1.377683 6.863679 25 C 10.632736 8.976960 8.576167 2.459519 5.388707 26 C 11.809124 10.034565 9.738489 3.740808 4.831560 27 C 13.044714 11.337147 10.974272 4.879436 3.508943 28 C 13.219844 11.685834 11.179297 5.072689 2.596043 29 C 12.190246 10.801959 10.192238 4.226141 3.509797 30 C 10.861611 9.427693 8.851497 2.840421 4.833351 31 C 14.582155 13.094844 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182815 33 H 2.152160 3.226364 2.129239 7.331999 14.510171 34 H 5.894993 4.214733 4.477260 4.116576 11.220708 35 H 7.441439 6.893999 6.567412 5.477798 10.938718 36 H 6.024827 4.877574 4.033137 2.565618 9.716583 37 H 10.052835 8.029279 8.069305 3.351046 7.730372 38 H 11.846879 9.943954 9.783202 4.094972 5.635285 39 H 13.955644 12.176033 11.877795 5.845014 3.487529 40 H 12.512565 11.281425 10.571933 4.860835 3.489038 41 H 10.084624 8.801807 8.125688 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125109 43 H 4.147166 2.791326 2.085828 5.110488 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647908 4.124064 2.680293 1.557453 0.000000 16 C 5.049918 5.058958 3.892550 2.586948 1.483311 17 C 5.760114 5.748445 4.984271 3.820740 2.455871 18 C 6.313657 5.870168 5.296403 4.363825 2.818296 19 C 5.746450 4.919452 4.477552 3.860361 2.418093 20 C 4.810179 3.856829 3.151130 2.664017 1.473462 21 C 5.480400 4.792416 2.596563 1.471149 1.575846 22 C 6.615746 6.176487 3.879456 2.616818 2.673011 23 C 8.507636 8.405156 6.081001 4.784747 4.870115 24 C 8.801964 8.378536 6.031585 4.829488 4.729146 25 C 10.202452 9.648817 7.308520 6.184285 5.972968 26 C 11.285511 10.869170 8.485114 7.328251 7.194292 27 C 12.578949 12.061829 9.689613 8.579906 8.373456 28 C 12.890048 12.166689 9.868006 8.845866 8.517310 29 C 11.963998 11.098964 8.885338 7.933998 7.524296 30 C 10.598087 9.794282 7.557684 6.563155 6.189228 31 C 14.290104 13.506022 11.229961 10.244081 9.880323 32 H 1.080290 3.136232 4.463325 4.878592 5.415059 33 H 3.151653 1.080343 2.873779 4.066944 4.436007 34 H 5.147546 5.493077 4.171405 2.767515 2.225507 35 H 7.380588 6.918969 6.322497 5.350971 3.796151 36 H 5.950127 4.885927 2.759038 2.183466 2.210291 37 H 9.279432 9.328199 7.024294 5.724353 5.842018 38 H 11.210371 10.981398 8.581504 7.379703 7.365459 39 H 13.431310 13.001474 10.604264 9.474266 9.314094 40 H 12.396161 11.381494 9.273428 8.418412 7.926519 41 H 9.922811 8.983627 6.847459 5.938797 5.480189 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092062 4.135609 4.650920 4.581426 3.877635 23 C 4.717871 5.570409 6.309116 6.613153 6.136977 24 C 4.832084 5.572787 6.002653 6.183072 5.778277 25 C 6.092422 6.659709 6.901209 7.105749 6.848086 26 C 7.170078 7.726116 8.081690 8.394967 8.155441 27 C 8.378336 8.831566 9.054276 9.368277 9.219860 28 C 8.653527 9.007900 9.004719 9.229051 9.165635 29 C 7.795572 8.123156 7.972084 8.082845 8.033435 30 C 6.481397 6.907572 6.852188 6.937603 6.791342 31 C 10.020880 10.304064 10.217796 10.446461 10.450542 32 H 5.575794 6.209431 6.889938 6.476514 5.649843 33 H 5.543321 6.148776 6.025345 4.906025 3.891006 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385978 4.370383 3.695236 2.727878 37 H 5.536806 6.331520 7.160071 7.571315 7.140292 38 H 7.223332 7.854032 8.393024 8.769623 8.466637 39 H 9.243760 9.698644 9.993583 10.365026 10.216811 40 H 8.290527 8.529892 8.197609 8.226370 8.252835 41 H 5.926698 6.327122 6.120602 6.070909 5.926316 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332214 9.053351 9.470004 10.900775 33 H 5.003434 6.454745 8.788989 8.599175 9.773286 34 H 2.963985 3.065762 4.268609 4.684814 6.032762 35 H 4.862155 5.264421 6.676021 6.282076 6.995318 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733542 4.038674 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343640 43 H 3.082648 4.110009 6.087921 6.127011 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243361 13.627514 12.754993 11.378659 33 H 11.051232 12.174177 12.159943 11.019235 9.770179 34 H 6.964196 8.243497 8.690986 7.976434 6.645867 35 H 8.124470 8.980917 8.850533 7.836068 6.842625 36 H 6.262166 7.326726 7.310498 6.225607 4.935241 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602018 9.716929 9.742160 8.658642 7.391384 43 H 8.490042 9.705118 9.958718 9.056265 7.743254 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088236 5.542234 6.116188 0.000000 35 H 9.977885 7.926799 7.016508 4.185971 0.000000 36 H 8.629795 6.874842 4.862093 3.974841 5.106801 37 H 6.624621 9.746137 9.766713 4.959504 7.468618 38 H 4.587105 11.773281 11.261081 6.856902 8.499991 39 H 2.673357 14.056237 13.152378 9.028175 9.903538 40 H 2.673816 13.231937 11.204430 8.591813 7.996074 41 H 4.601125 10.751190 8.889202 6.242753 6.149400 42 H 11.050377 5.193886 2.567922 4.796739 6.233324 43 H 11.319852 4.805309 3.522064 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611054 2.251676 0.000000 39 H 8.325667 4.699120 2.460952 0.000000 40 H 6.548763 6.332370 4.958548 4.300514 0.000000 41 H 4.133205 4.785245 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829348 10.683403 8.927323 43 H 3.234453 6.967946 8.516915 10.571813 9.498276 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120484 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488164463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000017 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3266 346. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000000193 -0.000000794 2 9 -0.000000279 0.000000631 0.000000408 3 9 -0.000000589 0.000001427 0.000000644 4 8 0.000000149 0.000000924 -0.000000804 5 1 0.000000109 0.000001266 -0.000000940 6 7 -0.000000475 0.000002708 -0.000000318 7 7 -0.000000087 0.000002052 -0.000000750 8 7 -0.000000262 0.000001887 -0.000000411 9 7 0.000000183 -0.000000624 -0.000000089 10 7 0.000000452 -0.000003640 0.000000877 11 6 -0.000000242 0.000002557 -0.000000720 12 6 -0.000000492 0.000002287 -0.000000174 13 6 -0.000000150 0.000001321 -0.000000402 14 6 -0.000000043 0.000000922 -0.000000333 15 6 -0.000000184 0.000000854 0.000000146 16 6 -0.000000187 0.000000715 0.000000079 17 6 -0.000000413 0.000000792 0.000000442 18 6 -0.000000575 0.000000651 0.000000980 19 6 -0.000000657 0.000000913 0.000001019 20 6 -0.000000527 0.000001010 0.000000634 21 6 -0.000000053 0.000000361 -0.000000064 22 6 0.000000155 -0.000000110 -0.000000246 23 6 0.000000463 -0.000000960 -0.000000676 24 6 0.000000346 -0.000001073 -0.000000236 25 6 0.000000350 -0.000001598 0.000000015 26 6 0.000000566 -0.000002086 -0.000000218 27 6 0.000000607 -0.000002627 -0.000000021 28 6 0.000000403 -0.000002678 0.000000466 29 6 0.000000196 -0.000002172 0.000000682 30 6 0.000000160 -0.000001650 0.000000464 31 6 0.000000389 -0.000003152 0.000000756 32 1 -0.000000229 0.000002765 -0.000000917 33 1 -0.000000575 0.000002318 0.000000143 34 1 -0.000000019 0.000000580 -0.000000299 35 1 -0.000000641 0.000000443 0.000001275 36 1 -0.000000158 0.000000314 0.000000162 37 1 0.000000654 -0.000001193 -0.000000916 38 1 0.000000731 -0.000002032 -0.000000620 39 1 0.000000771 -0.000002951 -0.000000207 40 1 0.000000029 -0.000002227 0.000001087 41 1 -0.000000010 -0.000001309 0.000000666 42 1 -0.000000269 0.000001291 -0.000000054 43 1 0.000000023 0.000001286 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003640 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -6.82D-12 DEPred=-1.52D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.64287075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68972 0.31028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 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0.00000 0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.424491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606827 5.318279 7.278274 2 9 0 -1.117587 7.949357 3.830003 3 9 0 3.886690 9.618562 3.858107 4 8 0 3.104096 5.630774 4.900761 5 1 0 3.259504 5.388348 3.966188 6 7 0 5.281252 7.428703 0.957492 7 7 0 4.376841 6.028876 2.470985 8 7 0 4.959888 7.077848 3.090272 9 7 0 2.045527 7.545527 8.477221 10 7 0 -0.362063 9.394115 15.463718 11 6 0 4.592472 6.285994 1.193336 12 6 0 5.490409 7.901366 2.173730 13 6 0 4.932934 7.176724 4.541278 14 6 0 3.528686 6.933777 5.059555 15 6 0 2.414497 8.012837 4.918585 16 6 0 1.056032 7.523326 4.579227 17 6 0 0.112342 8.380430 4.146407 18 6 0 0.347002 9.811562 4.260675 19 6 0 1.636140 10.187592 4.203201 20 6 0 2.660894 9.352326 4.356315 21 6 0 3.059343 7.586275 6.291724 22 6 0 2.276067 6.926764 7.357082 23 6 0 0.975924 5.536118 8.857417 24 6 0 1.308883 6.770028 9.345533 25 6 0 0.949585 7.317671 10.667249 26 6 0 0.334603 6.521074 11.642166 27 6 0 -0.006418 7.050538 12.876471 28 6 0 0.270969 8.394681 13.152908 29 6 0 0.890090 9.199489 12.190661 30 6 0 1.225465 8.659657 10.957988 31 6 0 -0.079688 8.948470 14.433019 32 1 0 4.240168 5.626624 0.413502 33 1 0 6.002613 8.815472 2.436783 34 1 0 0.824406 6.471840 4.695386 35 1 0 -0.477024 10.448586 4.576536 36 1 0 3.686044 8.378501 6.689135 37 1 0 0.399307 4.753535 9.328249 38 1 0 0.125875 5.475461 11.443457 39 1 0 -0.481497 6.430896 13.628525 40 1 0 1.103176 10.239258 12.412130 41 1 0 1.704736 9.273124 10.204452 42 1 0 5.314113 8.155713 4.821087 43 1 0 5.575876 6.399905 4.964206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702184 5.073090 4.277821 0.977930 0.000000 6 N 7.609703 7.033317 3.892795 4.849941 4.159660 7 N 5.593564 5.976949 3.879459 2.771674 1.973411 8 N 5.646102 6.184047 2.862962 2.969151 2.552048 9 N 2.567209 5.636045 5.387353 4.192602 5.145539 10 N 9.353634 11.747403 12.360926 11.736825 12.702563 11 C 6.846680 6.505656 4.324944 4.048404 3.204884 12 C 6.914544 6.812573 2.890987 4.276304 3.808556 13 C 4.691264 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671663 3.696574 2.422874 2.479938 2.917026 16 C 3.528522 2.338260 3.594809 2.807081 3.128775 17 C 4.628050 1.341141 3.982687 4.132826 4.346224 18 C 5.557216 2.407968 3.567730 5.048789 5.304169 19 C 5.759093 3.568192 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276765 2.400160 3.206098 22 C 1.743937 5.000287 4.699225 2.898057 3.851238 23 C 1.714405 5.956626 7.080396 4.493685 5.400064 24 C 2.543601 6.140003 6.698588 4.927138 5.886537 25 C 3.989322 7.170785 7.764348 6.382784 7.345899 26 C 4.702002 8.073335 9.099633 7.342293 8.292089 27 C 6.078083 9.158665 10.152927 8.677729 9.634431 28 C 6.764621 9.436258 10.048117 9.152253 10.117569 29 C 6.301512 8.688740 8.864914 8.413097 9.369145 30 C 4.985031 7.536749 7.642639 7.028043 7.982733 31 C 8.198353 10.700439 11.314148 10.583361 11.548992 32 H 7.358985 6.765582 5.284488 4.628841 3.693245 33 H 7.415749 7.306742 2.672499 4.961340 4.648538 34 H 2.934995 2.589070 4.469953 2.438557 2.763220 35 H 6.161321 2.685848 4.499675 6.011727 6.319824 36 H 3.746357 5.606574 3.097213 3.329707 4.066619 37 H 2.445288 6.537962 8.108809 5.261946 6.110270 38 H 4.423423 8.101298 9.425845 7.190326 8.107821 39 H 6.776777 9.935863 11.167065 9.469453 10.413585 40 H 7.129247 9.155781 9.016902 9.036729 9.975720 41 H 4.920661 7.095876 6.719847 6.584380 7.511639 42 H 5.275678 6.510883 2.259380 3.356463 3.551138 43 H 4.719977 6.963453 3.799548 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618921 6.142592 0.000000 10 N 15.688864 14.233523 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431648 1.454621 4.895383 12.339105 14 C 4.488136 2.870349 2.438682 3.775505 11.377074 15 C 4.924404 3.711825 3.270466 3.608102 10.991681 16 C 5.565824 4.207830 4.201848 4.021685 11.134766 17 C 6.147568 5.150029 5.129410 4.815622 11.372518 18 C 6.398113 5.809587 5.488328 5.079287 11.233219 19 C 5.606508 5.273228 4.685768 5.041364 11.463930 20 C 4.703041 4.188587 3.472965 4.541483 11.511492 21 C 5.780635 4.331206 3.757641 2.409539 9.954887 22 C 7.087866 5.393830 5.042955 1.300279 8.874970 23 C 9.193832 7.252280 7.176968 2.307883 7.766439 24 C 9.304451 7.564462 7.249337 1.377683 6.863679 25 C 10.632735 8.976961 8.576166 2.459519 5.388707 26 C 11.809123 10.034566 9.738488 3.740808 4.831560 27 C 13.044713 11.337147 10.974271 4.879436 3.508943 28 C 13.219843 11.685834 11.179296 5.072689 2.596043 29 C 12.190245 10.801959 10.192237 4.226141 3.509797 30 C 10.861610 9.427693 8.851496 2.840421 4.833351 31 C 14.582153 13.094844 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182816 33 H 2.152160 3.226364 2.129239 7.331997 14.510168 34 H 5.894991 4.214733 4.477259 4.116578 11.220712 35 H 7.441432 6.893996 6.567409 5.477806 10.938732 36 H 6.024827 4.877574 4.033136 2.565617 9.716582 37 H 10.052835 8.029280 8.069305 3.351046 7.730373 38 H 11.846878 9.943954 9.783201 4.094972 5.635285 39 H 13.955643 12.176033 11.877794 5.845014 3.487529 40 H 12.512564 11.281425 10.571933 4.860835 3.489038 41 H 10.084623 8.801807 8.125688 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125107 43 H 4.147167 2.791325 2.085828 5.110488 12.428362 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621128 1.516426 0.000000 15 C 4.647907 4.124062 2.680293 1.557453 0.000000 16 C 5.049916 5.058955 3.892549 2.586948 1.483311 17 C 5.760109 5.748440 4.984270 3.820740 2.455872 18 C 6.313653 5.870163 5.296402 4.363825 2.818296 19 C 5.746447 4.919448 4.477552 3.860361 2.418093 20 C 4.810178 3.856827 3.151130 2.664018 1.473462 21 C 5.480400 4.792415 2.596563 1.471149 1.575846 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507636 8.405156 6.081001 4.784747 4.870116 24 C 8.801964 8.378535 6.031585 4.829488 4.729146 25 C 10.202452 9.648816 7.308520 6.184284 5.972969 26 C 11.285511 10.869168 8.485112 7.328251 7.194293 27 C 12.578949 12.061828 9.689611 8.579905 8.373458 28 C 12.890048 12.166687 9.868005 8.845865 8.517311 29 C 11.963998 11.098963 8.885337 7.933998 7.524297 30 C 10.598086 9.794281 7.557683 6.563155 6.189229 31 C 14.290104 13.506020 11.229960 10.244080 9.880325 32 H 1.080290 3.136232 4.463325 4.878592 5.415058 33 H 3.151653 1.080343 2.873779 4.066943 4.436005 34 H 5.147544 5.493075 4.171405 2.767514 2.225507 35 H 7.380582 6.918964 6.322497 5.350972 3.796151 36 H 5.950126 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328199 7.024294 5.724353 5.842018 38 H 11.210371 10.981397 8.581502 7.379703 7.365461 39 H 13.431310 13.001472 10.604262 9.474266 9.314095 40 H 12.396161 11.381493 9.273428 8.418412 7.926520 41 H 9.922811 8.983626 6.847459 5.938797 5.480189 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092063 4.135612 4.650923 4.581428 3.877635 23 C 4.717873 5.570413 6.309120 6.613156 6.136977 24 C 4.832087 5.572793 6.002660 6.183076 5.778278 25 C 6.092425 6.659716 6.901217 7.105754 6.848087 26 C 7.170083 7.726125 8.081700 8.394972 8.155443 27 C 8.378341 8.831576 9.054286 9.368283 9.219861 28 C 8.653531 9.007909 9.004729 9.229057 9.165636 29 C 7.795575 8.123163 7.972092 8.082850 8.033436 30 C 6.481400 6.907579 6.852195 6.937607 6.791343 31 C 10.020884 10.304074 10.217806 10.446467 10.450543 32 H 5.575792 6.209426 6.889933 6.476512 5.649843 33 H 5.543318 6.148770 6.025339 4.906020 3.891003 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695238 2.727877 37 H 5.536808 6.331524 7.160075 7.571318 7.140293 38 H 7.223337 7.854041 8.393034 8.769629 8.466639 39 H 9.243766 9.698654 9.993594 10.365032 10.216813 40 H 8.290529 8.529898 8.197617 8.226374 8.252835 41 H 5.926700 6.327127 6.120607 6.070912 5.926316 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022625 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332214 9.053352 9.470004 10.900775 33 H 5.003433 6.454744 8.788988 8.599173 9.773284 34 H 2.963985 3.065763 4.268610 4.684816 6.032765 35 H 4.862158 5.264426 6.676027 6.282084 6.995329 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228067 6.868846 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733542 4.038674 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082648 4.110010 6.087921 6.127010 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922096 13.243361 13.627514 12.754993 11.378660 33 H 11.051230 12.174175 12.159941 11.019233 9.770177 34 H 6.964200 8.243501 8.690989 7.976436 6.645869 35 H 8.124483 8.980931 8.850547 7.836080 6.842636 36 H 6.262165 7.326724 7.310497 6.225606 4.935241 37 H 2.912490 4.246260 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716927 9.742159 8.658641 7.391383 43 H 8.490040 9.705116 9.958716 9.056264 7.743254 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088240 5.542233 6.116186 0.000000 35 H 9.977900 7.926794 7.016502 4.185971 0.000000 36 H 8.629794 6.874841 4.862092 3.974841 5.106805 37 H 6.624621 9.746138 9.766713 4.959506 7.468623 38 H 4.587105 11.773281 11.261079 6.856907 8.500003 39 H 2.673357 14.056237 13.152376 9.028180 9.903553 40 H 2.673816 13.231937 11.204427 8.591815 7.996085 41 H 4.601125 10.751189 8.889200 6.242754 6.149408 42 H 11.050375 5.193886 2.567922 4.796738 6.233325 43 H 11.319850 4.805308 3.522065 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611053 2.251677 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548763 6.332370 4.958548 4.300514 0.000000 41 H 4.133205 4.785245 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829345 10.683401 8.927322 43 H 3.234454 6.967946 8.516912 10.571810 9.498276 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120484 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487061290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000004 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1304. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2103 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2883 1790. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000000213 -0.000000830 2 9 -0.000000379 0.000000627 0.000000425 3 9 -0.000000652 0.000001418 0.000000597 4 8 0.000000138 0.000000894 -0.000000801 5 1 0.000000103 0.000001285 -0.000000930 6 7 -0.000000495 0.000002690 -0.000000241 7 7 -0.000000204 0.000001979 -0.000000775 8 7 -0.000000206 0.000001909 -0.000000394 9 7 0.000000144 -0.000000650 -0.000000059 10 7 0.000000417 -0.000003630 0.000000856 11 6 -0.000000227 0.000002613 -0.000000760 12 6 -0.000000424 0.000002323 -0.000000267 13 6 -0.000000141 0.000001326 -0.000000345 14 6 -0.000000080 0.000000976 -0.000000351 15 6 -0.000000282 0.000000793 0.000000078 16 6 -0.000000126 0.000000698 0.000000060 17 6 -0.000000310 0.000000645 0.000000502 18 6 -0.000000640 0.000000713 0.000000998 19 6 -0.000000561 0.000000998 0.000001017 20 6 -0.000000439 0.000000958 0.000000632 21 6 -0.000000080 0.000000364 -0.000000033 22 6 0.000000169 -0.000000123 -0.000000244 23 6 0.000000496 -0.000000926 -0.000000656 24 6 0.000000327 -0.000001004 -0.000000208 25 6 0.000000365 -0.000001602 0.000000014 26 6 0.000000580 -0.000002055 -0.000000284 27 6 0.000000555 -0.000002692 -0.000000062 28 6 0.000000403 -0.000002682 0.000000396 29 6 0.000000245 -0.000002140 0.000000628 30 6 0.000000188 -0.000001716 0.000000463 31 6 0.000000386 -0.000003108 0.000000891 32 1 -0.000000237 0.000002781 -0.000000893 33 1 -0.000000573 0.000002283 0.000000144 34 1 -0.000000003 0.000000648 -0.000000316 35 1 -0.000000666 0.000000469 0.000001324 36 1 -0.000000158 0.000000316 0.000000155 37 1 0.000000649 -0.000001208 -0.000000908 38 1 0.000000712 -0.000002029 -0.000000623 39 1 0.000000731 -0.000002948 -0.000000195 40 1 0.000000044 -0.000002223 0.000001106 41 1 0.000000014 -0.000001318 0.000000690 42 1 -0.000000260 0.000001290 -0.000000058 43 1 0.000000037 0.000001272 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003630 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000037 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -3.73D-11 DEPred=-2.42D-12 R= 1.54D+01 Trust test= 1.54D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.63530818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52139 0.47861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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-0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 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 0.000003 0.000004 YES Predicted change in Energy=-1.906185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606828 5.318279 7.278273 2 9 0 -1.117591 7.949358 3.830012 3 9 0 3.886686 9.618561 3.858099 4 8 0 3.104097 5.630774 4.900761 5 1 0 3.259504 5.388348 3.966188 6 7 0 5.281257 7.428699 0.957491 7 7 0 4.376842 6.028875 2.470985 8 7 0 4.959889 7.077848 3.090272 9 7 0 2.045528 7.545527 8.477220 10 7 0 -0.362065 9.394114 15.463718 11 6 0 4.592475 6.285991 1.193336 12 6 0 5.490412 7.901363 2.173728 13 6 0 4.932934 7.176726 4.541278 14 6 0 3.528686 6.933777 5.059554 15 6 0 2.414497 8.012837 4.918584 16 6 0 1.056031 7.523326 4.579228 17 6 0 0.112339 8.380431 4.146413 18 6 0 0.347001 9.811563 4.260682 19 6 0 1.636139 10.187593 4.203204 20 6 0 2.660893 9.352326 4.356313 21 6 0 3.059343 7.586276 6.291723 22 6 0 2.276068 6.926764 7.357082 23 6 0 0.975924 5.536118 8.857416 24 6 0 1.308883 6.770028 9.345532 25 6 0 0.949585 7.317671 10.667248 26 6 0 0.334603 6.521074 11.642165 27 6 0 -0.006419 7.050538 12.876470 28 6 0 0.270968 8.394681 13.152907 29 6 0 0.890090 9.199489 12.190661 30 6 0 1.225465 8.659657 10.957987 31 6 0 -0.079689 8.948469 14.433018 32 1 0 4.240171 5.626621 0.413502 33 1 0 6.002617 8.815469 2.436781 34 1 0 0.824405 6.471840 4.695386 35 1 0 -0.477024 10.448587 4.576547 36 1 0 3.686044 8.378502 6.689134 37 1 0 0.399307 4.753535 9.328248 38 1 0 0.125875 5.475461 11.443455 39 1 0 -0.481498 6.430896 13.628524 40 1 0 1.103176 10.239257 12.412130 41 1 0 1.704736 9.273124 10.204452 42 1 0 5.314112 8.155715 4.821085 43 1 0 5.575877 6.399907 4.964207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827019 4.934063 4.195478 0.000000 5 H 3.702183 5.073094 4.277820 0.977930 0.000000 6 N 7.609704 7.033328 3.892795 4.849942 4.159660 7 N 5.593563 5.976956 3.879457 2.771674 1.973411 8 N 5.646102 6.184053 2.862962 2.969151 2.552048 9 N 2.567209 5.636039 5.387356 4.192602 5.145539 10 N 9.353634 11.747393 12.360932 11.736825 12.702563 11 C 6.846680 6.505667 4.324942 4.048405 3.204884 12 C 6.914545 6.812582 2.890988 4.276304 3.808557 13 C 4.691264 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479938 2.917026 16 C 3.528520 2.338260 3.594808 2.807082 3.128776 17 C 4.628047 1.341141 3.982686 4.132828 4.346227 18 C 5.557213 2.407968 3.567729 5.048789 5.304171 19 C 5.759091 3.568191 2.346883 4.837983 5.071907 20 C 5.091408 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276768 2.400160 3.206098 22 C 1.743937 5.000284 4.699228 2.898057 3.851238 23 C 1.714405 5.956620 7.080398 4.493684 5.400063 24 C 2.543601 6.139997 6.698592 4.927138 5.886536 25 C 3.989322 7.170777 7.764353 6.382783 7.345898 26 C 4.702002 8.073326 9.099637 7.342292 8.292089 27 C 6.078083 9.158656 10.152931 8.677729 9.634430 28 C 6.764621 9.436248 10.048122 9.152253 10.117569 29 C 6.301512 8.688732 8.864919 8.413096 9.369144 30 C 4.985031 7.536741 7.642644 7.028042 7.982733 31 C 8.198353 10.700430 11.314153 10.583361 11.548992 32 H 7.358985 6.765594 5.284486 4.628841 3.693245 33 H 7.415750 7.306750 2.672502 4.961340 4.648539 34 H 2.934994 2.589070 4.469952 2.438558 2.763221 35 H 6.161316 2.685848 4.499675 6.011727 6.319825 36 H 3.746357 5.606572 3.097218 3.329707 4.066619 37 H 2.445288 6.537955 8.108811 5.261946 6.110270 38 H 4.423422 8.101289 9.425847 7.190325 8.107820 39 H 6.776777 9.935853 11.167069 9.469453 10.413584 40 H 7.129248 9.155773 9.016908 9.036729 9.975721 41 H 4.920661 7.095870 6.719853 6.584380 7.511639 42 H 5.275677 6.510884 2.259381 3.356463 3.551138 43 H 4.719976 6.963455 3.799549 2.589457 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618921 6.142592 0.000000 10 N 15.688867 14.233523 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422441 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895383 12.339106 14 C 4.488137 2.870349 2.438682 3.775505 11.377075 15 C 4.924407 3.711825 3.270467 3.608102 10.991681 16 C 5.565830 4.207833 4.201851 4.021683 11.134764 17 C 6.147578 5.150035 5.129415 4.815617 11.372511 18 C 6.398124 5.809593 5.488333 5.079282 11.233212 19 C 5.606516 5.273232 4.685771 5.041361 11.463926 20 C 4.703045 4.188588 3.472967 4.541483 11.511493 21 C 5.780637 4.331206 3.757642 2.409539 9.954888 22 C 7.087867 5.393830 5.042955 1.300279 8.874971 23 C 9.193833 7.252279 7.176967 2.307883 7.766439 24 C 9.304452 7.564462 7.249337 1.377683 6.863679 25 C 10.632737 8.976960 8.576167 2.459519 5.388707 26 C 11.809124 10.034565 9.738488 3.740808 4.831560 27 C 13.044714 11.337146 10.974272 4.879436 3.508943 28 C 13.219845 11.685834 11.179297 5.072690 2.596043 29 C 12.190248 10.801959 10.192238 4.226141 3.509797 30 C 10.861612 9.427693 8.851497 2.840421 4.833352 31 C 14.582156 13.094844 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182817 33 H 2.152160 3.226364 2.129239 7.331999 14.510172 34 H 5.894995 4.214734 4.477261 4.116577 11.220711 35 H 7.441443 6.894002 6.567414 5.477798 10.938721 36 H 6.024828 4.877574 4.033137 2.565618 9.716583 37 H 10.052835 8.029279 8.069305 3.351046 7.730372 38 H 11.846879 9.943953 9.783201 4.094972 5.635285 39 H 13.955645 12.176032 11.877794 5.845014 3.487529 40 H 12.512567 11.281426 10.571934 4.860836 3.489038 41 H 10.084626 8.801807 8.125689 2.466589 5.652096 42 H 3.931538 3.305283 2.069538 4.941993 12.125108 43 H 4.147166 2.791326 2.085828 5.110487 12.428361 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647909 4.124065 2.680293 1.557453 0.000000 16 C 5.049921 5.058959 3.892550 2.586948 1.483312 17 C 5.760118 5.748448 4.984271 3.820740 2.455872 18 C 6.313661 5.870171 5.296403 4.363825 2.818296 19 C 5.746453 4.919455 4.477552 3.860361 2.418093 20 C 4.810181 3.856831 3.151130 2.664017 1.473462 21 C 5.480401 4.792417 2.596562 1.471149 1.575846 22 C 6.615746 6.176488 3.879455 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870115 24 C 8.801964 8.378536 6.031585 4.829488 4.729146 25 C 10.202452 9.648818 7.308519 6.184284 5.972969 26 C 11.285511 10.869170 8.485112 7.328251 7.194293 27 C 12.578950 12.061829 9.689611 8.579905 8.373458 28 C 12.890049 12.166689 9.868005 8.845866 8.517312 29 C 11.963999 11.098965 8.885337 7.933998 7.524298 30 C 10.598088 9.794283 7.557683 6.563155 6.189229 31 C 14.290105 13.506022 11.229960 10.244081 9.880325 32 H 1.080290 3.136232 4.463325 4.878592 5.415060 33 H 3.151653 1.080343 2.873779 4.066944 4.436008 34 H 5.147548 5.493079 4.171405 2.767515 2.225507 35 H 7.380592 6.918972 6.322497 5.350971 3.796151 36 H 5.950127 4.885928 2.759038 2.183466 2.210291 37 H 9.279432 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981397 8.581502 7.379702 7.365460 39 H 13.431310 13.001474 10.604262 9.474266 9.314095 40 H 12.396163 11.381496 9.273428 8.418412 7.926521 41 H 9.922813 8.983629 6.847459 5.938797 5.480190 42 H 4.144538 2.665385 1.087203 2.176636 2.904769 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092062 4.135609 4.650919 4.581425 3.877635 23 C 4.717871 5.570408 6.309115 6.613153 6.136977 24 C 4.832085 5.572787 6.002654 6.183073 5.778278 25 C 6.092423 6.659710 6.901210 7.105750 6.848087 26 C 7.170080 7.726119 8.081693 8.394969 8.155443 27 C 8.378338 8.831569 9.054279 9.368279 9.219862 28 C 8.653529 9.007903 9.004721 9.229053 9.165637 29 C 7.795574 8.123157 7.972085 8.082847 8.033437 30 C 6.481398 6.907573 6.852188 6.937604 6.791343 31 C 10.020882 10.304067 10.217799 10.446464 10.450544 32 H 5.575797 6.209435 6.889943 6.476518 5.649846 33 H 5.543322 6.148778 6.025347 4.906027 3.891007 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370383 3.695236 2.727878 37 H 5.536805 6.331519 7.160070 7.571315 7.140292 38 H 7.223334 7.854034 8.393027 8.769625 8.466639 39 H 9.243763 9.698647 9.993587 10.365028 10.216813 40 H 8.290528 8.529893 8.197611 8.226371 8.252837 41 H 5.926699 6.327122 6.120602 6.070909 5.926317 42 H 4.311573 5.250154 5.265745 4.247092 2.947450 43 H 4.673252 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307780 7.332215 9.053352 9.470005 10.900776 33 H 5.003435 6.454745 8.788989 8.599175 9.773286 34 H 2.963985 3.065763 4.268609 4.684815 6.032764 35 H 4.862154 5.264420 6.676021 6.282076 6.995320 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082647 4.110009 6.087920 6.127009 7.400645 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922096 13.243362 13.627515 12.754995 11.378661 33 H 11.051232 12.174177 12.159944 11.019236 9.770180 34 H 6.964198 8.243500 8.690988 7.976435 6.645868 35 H 8.124473 8.980920 8.850536 7.836069 6.842626 36 H 6.262165 7.326725 7.310498 6.225607 4.935241 37 H 2.912489 4.246259 5.282276 5.310441 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716928 9.742159 8.658641 7.391384 43 H 8.490039 9.705115 9.958715 9.056263 7.743252 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088238 5.542236 6.116189 0.000000 35 H 9.977889 7.926804 7.016510 4.185971 0.000000 36 H 8.629795 6.874842 4.862093 3.974841 5.106800 37 H 6.624621 9.746137 9.766714 4.959504 7.468616 38 H 4.587105 11.773281 11.261080 6.856905 8.499994 39 H 2.673357 14.056237 13.152378 9.028178 9.903542 40 H 2.673816 13.231939 11.204431 8.591814 7.996075 41 H 4.601125 10.751191 8.889203 6.242754 6.149399 42 H 11.050376 5.193886 2.567922 4.796738 6.233323 43 H 11.319849 4.805308 3.522063 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611053 2.251676 0.000000 39 H 8.325666 4.699121 2.460952 0.000000 40 H 6.548763 6.332370 4.958548 4.300514 0.000000 41 H 4.133206 4.785245 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829346 10.683401 8.927322 43 H 3.234452 6.967946 8.516912 10.571809 9.498275 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120483 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487021345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3266 346. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000398 -0.000000241 -0.000000788 2 9 -0.000000287 0.000000630 0.000000405 3 9 -0.000000542 0.000001433 0.000000636 4 8 0.000000129 0.000000910 -0.000000818 5 1 0.000000112 0.000001275 -0.000000926 6 7 -0.000000501 0.000002741 -0.000000336 7 7 -0.000000095 0.000002050 -0.000000765 8 7 -0.000000233 0.000001869 -0.000000443 9 7 0.000000134 -0.000000595 0.000000013 10 7 0.000000425 -0.000003610 0.000000901 11 6 -0.000000299 0.000002517 -0.000000711 12 6 -0.000000441 0.000002324 -0.000000105 13 6 -0.000000121 0.000001331 -0.000000403 14 6 -0.000000019 0.000000922 -0.000000376 15 6 -0.000000228 0.000000774 0.000000144 16 6 -0.000000195 0.000000680 0.000000083 17 6 -0.000000391 0.000000782 0.000000450 18 6 -0.000000556 0.000000661 0.000000984 19 6 -0.000000675 0.000000905 0.000001029 20 6 -0.000000541 0.000001084 0.000000605 21 6 -0.000000046 0.000000367 -0.000000074 22 6 0.000000127 -0.000000154 -0.000000260 23 6 0.000000493 -0.000000922 -0.000000666 24 6 0.000000333 -0.000001073 -0.000000253 25 6 0.000000365 -0.000001610 -0.000000004 26 6 0.000000556 -0.000002075 -0.000000213 27 6 0.000000609 -0.000002520 -0.000000006 28 6 0.000000389 -0.000002627 0.000000505 29 6 0.000000146 -0.000002236 0.000000778 30 6 0.000000170 -0.000001647 0.000000503 31 6 0.000000457 -0.000003251 0.000000562 32 1 -0.000000244 0.000002777 -0.000000922 33 1 -0.000000576 0.000002303 0.000000132 34 1 -0.000000012 0.000000604 -0.000000301 35 1 -0.000000651 0.000000453 0.000001285 36 1 -0.000000140 0.000000337 0.000000168 37 1 0.000000665 -0.000001189 -0.000000922 38 1 0.000000720 -0.000002037 -0.000000627 39 1 0.000000758 -0.000002949 -0.000000227 40 1 0.000000039 -0.000002250 0.000001075 41 1 0.000000010 -0.000001310 0.000000666 42 1 -0.000000263 0.000001288 -0.000000053 43 1 0.000000018 0.000001280 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000022 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 1.96D-11 DEPred=-1.91D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.32906958D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708445D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 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2.09697 A7 2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 0.00000 0.00000 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0.00001 1.18853 D78 -1.96600 0.00000 0.00000 0.00001 0.00001 -1.96600 D79 -2.74432 0.00000 0.00000 0.00000 0.00000 -2.74432 D80 0.38434 0.00000 0.00000 0.00000 0.00000 0.38434 D81 0.01034 -0.00000 0.00000 -0.00000 -0.00000 0.01034 D82 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D84 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D85 -3.01466 -0.00000 0.00000 -0.00001 -0.00001 -3.01467 D86 0.12778 0.00000 0.00000 -0.00001 -0.00001 0.12778 D87 0.13518 -0.00000 0.00000 -0.00001 -0.00001 0.13518 D88 -3.00556 0.00000 0.00000 -0.00001 -0.00001 -3.00556 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D90 0.01732 0.00000 0.00000 -0.00000 -0.00000 0.01732 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D93 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.896252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606838 5.318273 7.278280 2 9 0 -1.117583 7.949354 3.830006 3 9 0 3.886695 9.618562 3.858117 4 8 0 3.104099 5.630772 4.900761 5 1 0 3.259503 5.388348 3.966188 6 7 0 5.281240 7.428712 0.957489 7 7 0 4.376833 6.028881 2.470981 8 7 0 4.959885 7.077850 3.090269 9 7 0 2.045531 7.545525 8.477222 10 7 0 -0.362077 9.394122 15.463711 11 6 0 4.592458 6.286004 1.193332 12 6 0 5.490403 7.901369 2.173727 13 6 0 4.932937 7.176721 4.541276 14 6 0 3.528690 6.933774 5.059556 15 6 0 2.414501 8.012836 4.918589 16 6 0 1.056036 7.523324 4.579231 17 6 0 0.112346 8.380427 4.146409 18 6 0 0.347006 9.811559 4.260676 19 6 0 1.636144 10.187591 4.203203 20 6 0 2.660897 9.352324 4.356320 21 6 0 3.059349 7.586272 6.291727 22 6 0 2.276074 6.926760 7.357085 23 6 0 0.975933 5.536113 8.857421 24 6 0 1.308888 6.770025 9.345535 25 6 0 0.949587 7.317670 10.667250 26 6 0 0.334599 6.521076 11.642165 27 6 0 -0.006425 7.050542 12.876468 28 6 0 0.270963 8.394685 13.152905 29 6 0 0.890090 9.199490 12.190660 30 6 0 1.225468 8.659656 10.957988 31 6 0 -0.079698 8.948475 14.433013 32 1 0 4.240148 5.626638 0.413497 33 1 0 6.002611 8.815473 2.436781 34 1 0 0.824409 6.471838 4.695393 35 1 0 -0.477021 10.448583 4.576534 36 1 0 3.686050 8.378498 6.689136 37 1 0 0.399319 4.753529 9.328254 38 1 0 0.125869 5.475463 11.443456 39 1 0 -0.481509 6.430902 13.628521 40 1 0 1.103177 10.239258 12.412128 41 1 0 1.704743 9.273121 10.204453 42 1 0 5.314119 8.155708 4.821087 43 1 0 5.575878 6.399898 4.964199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122075 0.000000 3 F 5.948760 5.275400 0.000000 4 O 2.827019 4.934059 4.195478 0.000000 5 H 3.702184 5.073084 4.277823 0.977930 0.000000 6 N 7.609703 7.033303 3.892794 4.849941 4.159660 7 N 5.593563 5.976936 3.879458 2.771674 1.973411 8 N 5.646102 6.184040 2.862962 2.969151 2.552048 9 N 2.567209 5.636044 5.387347 4.192602 5.145539 10 N 9.353634 11.747393 12.360916 11.736826 12.702563 11 C 6.846679 6.505640 4.324943 4.048404 3.204884 12 C 6.914544 6.812565 2.890986 4.276304 3.808557 13 C 4.691263 6.140982 2.742976 2.421536 2.515827 14 C 3.350536 4.912336 2.963058 1.379605 1.912135 15 C 3.671665 3.696574 2.422873 2.479938 2.917025 16 C 3.528526 2.338260 3.594810 2.807080 3.128772 17 C 4.628057 1.341141 3.982688 4.132825 4.346219 18 C 5.557223 2.407968 3.567730 5.048787 5.304165 19 C 5.759099 3.568192 2.346883 4.837983 5.071904 20 C 5.091411 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861960 3.276761 2.400160 3.206098 22 C 1.743937 5.000290 4.699221 2.898058 3.851238 23 C 1.714405 5.956631 7.080394 4.493685 5.400064 24 C 2.543601 6.140004 6.698583 4.927139 5.886537 25 C 3.989322 7.170783 7.764342 6.382784 7.345899 26 C 4.702002 8.073329 9.099627 7.342295 8.292090 27 C 6.078083 9.158658 10.152920 8.677730 9.634432 28 C 6.764621 9.436251 10.048108 9.152254 10.117569 29 C 6.301512 8.688736 8.864904 8.413097 9.369144 30 C 4.985031 7.536747 7.642630 7.028043 7.982733 31 C 8.198353 10.700431 11.314138 10.583362 11.548992 32 H 7.358984 6.765561 5.284486 4.628841 3.693245 33 H 7.415749 7.306737 2.672499 4.961340 4.648539 34 H 2.934998 2.589070 4.469955 2.438555 2.763218 35 H 6.161330 2.685847 4.499675 6.011726 6.319820 36 H 3.746357 5.606575 3.097207 3.329707 4.066619 37 H 2.445288 6.537968 8.108807 5.261946 6.110270 38 H 4.423423 8.101292 9.425839 7.190328 8.107823 39 H 6.776777 9.935854 11.167058 9.469455 10.413586 40 H 7.129247 9.155777 9.016892 9.036728 9.975719 41 H 4.920661 7.095877 6.719839 6.584380 7.511638 42 H 5.275677 6.510884 2.259379 3.356463 3.551138 43 H 4.719975 6.963450 3.799547 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618920 6.142592 0.000000 10 N 15.688861 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192205 14.598065 13 C 3.609480 2.431647 1.454621 4.895386 12.339110 14 C 4.488134 2.870348 2.438682 3.775505 11.377074 15 C 4.924400 3.711820 3.270464 3.608100 10.991675 16 C 5.565817 4.207822 4.201844 4.021682 11.134758 17 C 6.147556 5.150017 5.129404 4.815621 11.372509 18 C 6.398099 5.809575 5.488322 5.079288 11.233212 19 C 5.606496 5.273219 4.685763 5.041364 11.463923 20 C 4.703034 4.188581 3.472962 4.541480 11.511484 21 C 5.780633 4.331204 3.757640 2.409539 9.954887 22 C 7.087864 5.393829 5.042955 1.300279 8.874970 23 C 9.193831 7.252279 7.176968 2.307883 7.766439 24 C 9.304449 7.564461 7.249337 1.377683 6.863678 25 C 10.632733 8.976960 8.576167 2.459519 5.388706 26 C 11.809122 10.034566 9.738490 3.740808 4.831560 27 C 13.044711 11.337147 10.974273 4.879436 3.508943 28 C 13.219839 11.685833 11.179297 5.072689 2.596043 29 C 12.190241 10.801957 10.192237 4.226140 3.509796 30 C 10.861606 9.427691 8.851496 2.840421 4.833351 31 C 14.582150 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182810 33 H 2.152160 3.226364 2.129239 7.331997 14.510169 34 H 5.894987 4.214728 4.477257 4.116573 11.220703 35 H 7.441417 6.893984 6.567403 5.477809 10.938726 36 H 6.024824 4.877572 4.033136 2.565619 9.716583 37 H 10.052834 8.029280 8.069305 3.351046 7.730373 38 H 11.846878 9.943956 9.783204 4.094972 5.635285 39 H 13.955642 12.176034 11.877797 5.845015 3.487529 40 H 12.512559 11.281422 10.571932 4.860835 3.489038 41 H 10.084618 8.801804 8.125687 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125111 43 H 4.147167 2.791326 2.085828 5.110493 12.428373 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621128 1.516426 0.000000 15 C 4.647902 4.124060 2.680293 1.557454 0.000000 16 C 5.049907 5.058950 3.892548 2.586947 1.483311 17 C 5.760094 5.748432 4.984268 3.820739 2.455871 18 C 6.313636 5.870155 5.296402 4.363825 2.818296 19 C 5.746434 4.919441 4.477552 3.860362 2.418094 20 C 4.810171 3.856823 3.151130 2.664018 1.473461 21 C 5.480397 4.792414 2.596564 1.471149 1.575846 22 C 6.615744 6.176486 3.879457 2.616818 2.673011 23 C 8.507635 8.405156 6.081002 4.784747 4.870116 24 C 8.801962 8.378535 6.031587 4.829488 4.729145 25 C 10.202449 9.648816 7.308522 6.184285 5.972966 26 C 11.285510 10.869169 8.485117 7.328252 7.194290 27 C 12.578948 12.061828 9.689616 8.579906 8.373454 28 C 12.890045 12.166687 9.868009 8.845866 8.517307 29 C 11.963994 11.098961 8.885340 7.933997 7.524293 30 C 10.598083 9.794279 7.557685 6.563154 6.189225 31 C 14.290100 13.506019 11.229964 10.244081 9.880320 32 H 1.080290 3.136232 4.463325 4.878590 5.415052 33 H 3.151653 1.080343 2.873780 4.066943 4.436004 34 H 5.147539 5.493073 4.171404 2.767514 2.225507 35 H 7.380565 6.918955 6.322497 5.350973 3.796152 36 H 5.950124 4.885925 2.759039 2.183465 2.210290 37 H 9.279432 9.328199 7.024294 5.724353 5.842019 38 H 11.210372 10.981398 8.581507 7.379704 7.365458 39 H 13.431309 13.001473 10.604268 9.474267 9.314091 40 H 12.396156 11.381490 9.273430 8.418411 7.926515 41 H 9.922806 8.983623 6.847460 5.938796 5.480186 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898657 3.169930 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730670 4.053871 3.626886 2.650190 22 C 3.092063 4.135615 4.650927 4.581430 3.877634 23 C 4.717874 5.570417 6.309125 6.613159 6.136977 24 C 4.832085 5.572793 6.002661 6.183077 5.778276 25 C 6.092421 6.659714 6.901216 7.105752 6.848083 26 C 7.170077 7.726120 8.081696 8.394969 8.155438 27 C 8.378334 8.831570 9.054281 9.368278 9.219856 28 C 8.653525 9.007903 9.004724 9.229052 9.165630 29 C 7.795570 8.123159 7.972089 8.082846 8.033430 30 C 6.481396 6.907576 6.852194 6.937605 6.791338 31 C 10.020877 10.304066 10.217800 10.446461 10.450537 32 H 5.575781 6.209408 6.889914 6.476496 5.649834 33 H 5.543316 6.148766 6.025334 4.906016 3.891001 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385981 4.370389 3.695240 2.727877 37 H 5.536809 6.331529 7.160081 7.571322 7.140293 38 H 7.223332 7.854036 8.393030 8.769626 8.466636 39 H 9.243759 9.698647 9.993588 10.365027 10.216807 40 H 8.290524 8.529894 8.197615 8.226370 8.252829 41 H 5.926697 6.327126 6.120609 6.070912 5.926312 42 H 4.311574 5.250156 5.265749 4.247097 2.947454 43 H 4.673249 5.868685 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307776 7.332211 9.053350 9.470002 10.900772 33 H 5.003432 6.454743 8.788988 8.599173 9.773284 34 H 2.963984 3.065761 4.268609 4.684812 6.032759 35 H 4.862162 5.264431 6.676035 6.282088 6.995330 36 H 1.085500 2.131134 4.486128 3.910824 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199406 7.343642 43 H 3.082650 4.110012 6.087922 6.127015 7.400653 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627510 12.754988 11.378654 33 H 11.051231 12.174176 12.159941 11.019232 9.770176 34 H 6.964193 8.243493 8.690981 7.976429 6.645863 35 H 8.124481 8.980927 8.850543 7.836079 6.842637 36 H 6.262167 7.326726 7.310499 6.225607 4.935241 37 H 2.912490 4.246260 5.282277 5.310442 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602020 9.716931 9.742162 8.658644 7.391386 43 H 8.490048 9.705125 9.958725 9.056272 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088231 5.542226 6.116186 0.000000 35 H 9.977894 7.926773 7.016497 4.185971 0.000000 36 H 8.629795 6.874839 4.862091 3.974840 5.106810 37 H 6.624621 9.746137 9.766713 4.959505 7.468632 38 H 4.587105 11.773280 11.261081 6.856900 8.500001 39 H 2.673357 14.056235 13.152377 9.028172 9.903548 40 H 2.673816 13.231931 11.204426 8.591808 7.996084 41 H 4.601124 10.751183 8.889198 6.242750 6.149413 42 H 11.050379 5.193886 2.567922 4.796739 6.233328 43 H 11.319860 4.805309 3.522065 4.759610 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611055 2.251675 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548763 6.332371 4.958548 4.300514 0.000000 41 H 4.133205 4.785246 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829350 10.683406 8.927324 43 H 3.234457 6.967946 8.516921 10.571820 9.498283 41 42 43 41 H 0.000000 42 H 6.576993 0.000000 43 H 7.120489 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490395033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000014 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2631 626. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2023 768. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000000243 -0.000000824 2 9 -0.000000302 0.000000635 0.000000437 3 9 -0.000000594 0.000001408 0.000000579 4 8 0.000000167 0.000000915 -0.000000822 5 1 0.000000089 0.000001303 -0.000000897 6 7 -0.000000410 0.000002776 -0.000000405 7 7 -0.000000132 0.000002054 -0.000000785 8 7 -0.000000284 0.000001857 -0.000000475 9 7 0.000000136 -0.000000586 0.000000054 10 7 0.000000440 -0.000003631 0.000000898 11 6 -0.000000271 0.000002486 -0.000000580 12 6 -0.000000469 0.000002308 -0.000000127 13 6 -0.000000174 0.000001344 -0.000000393 14 6 -0.000000073 0.000000899 -0.000000341 15 6 -0.000000168 0.000000732 0.000000168 16 6 -0.000000257 0.000000729 0.000000022 17 6 -0.000000363 0.000000657 0.000000464 18 6 -0.000000547 0.000000788 0.000001009 19 6 -0.000000730 0.000000932 0.000001022 20 6 -0.000000451 0.000001049 0.000000640 21 6 -0.000000047 0.000000386 -0.000000121 22 6 0.000000163 -0.000000180 -0.000000277 23 6 0.000000517 -0.000000885 -0.000000697 24 6 0.000000323 -0.000001081 -0.000000219 25 6 0.000000354 -0.000001603 0.000000004 26 6 0.000000601 -0.000002073 -0.000000310 27 6 0.000000574 -0.000002643 -0.000000015 28 6 0.000000400 -0.000002675 0.000000423 29 6 0.000000217 -0.000002134 0.000000663 30 6 0.000000157 -0.000001716 0.000000454 31 6 0.000000385 -0.000003140 0.000000816 32 1 -0.000000208 0.000002770 -0.000000917 33 1 -0.000000563 0.000002301 0.000000138 34 1 0.000000005 0.000000604 -0.000000316 35 1 -0.000000642 0.000000435 0.000001314 36 1 -0.000000146 0.000000339 0.000000181 37 1 0.000000664 -0.000001178 -0.000000922 38 1 0.000000730 -0.000002021 -0.000000615 39 1 0.000000754 -0.000002954 -0.000000195 40 1 0.000000035 -0.000002235 0.000001094 41 1 0.000000002 -0.000001312 0.000000672 42 1 -0.000000276 0.000001297 -0.000000045 43 1 0.000000041 0.000001288 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000032 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.91D-11 DEPred=-1.90D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.69017911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708502D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87049 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 -0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 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0.00000 -2.56143 D41 2.45358 0.00000 0.00000 0.00001 0.00001 2.45359 D42 -0.06580 0.00000 0.00000 0.00001 0.00001 -0.06579 D43 0.07381 -0.00000 0.00000 0.00000 0.00000 0.07382 D44 2.66576 -0.00000 0.00000 -0.00000 -0.00000 2.66576 D45 -2.39257 0.00000 0.00000 0.00001 0.00001 -2.39256 D46 0.19938 0.00000 0.00000 -0.00000 -0.00000 0.19938 D47 -2.88043 -0.00000 0.00000 -0.00001 -0.00001 -2.88044 D48 0.27584 -0.00000 0.00000 -0.00001 -0.00001 0.27583 D49 -0.29176 -0.00000 0.00000 -0.00001 -0.00001 -0.29176 D50 2.86452 -0.00000 0.00000 -0.00001 -0.00001 2.86451 D51 2.28490 -0.00000 0.00000 -0.00001 -0.00001 2.28489 D52 -0.84201 -0.00000 0.00000 -0.00001 -0.00001 -0.84202 D53 0.08206 0.00000 0.00000 0.00001 0.00001 0.08208 D54 3.07670 0.00000 0.00000 0.00001 0.00001 3.07671 D55 -2.46499 0.00000 0.00000 0.00001 0.00001 -2.46498 D56 0.52964 0.00000 0.00000 0.00001 0.00001 0.52965 D57 1.25230 0.00000 0.00000 0.00002 0.00002 1.25231 D58 -2.03625 0.00000 0.00000 0.00001 0.00001 -2.03624 D59 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0.00000 -0.00003 -0.00003 1.18849 D78 -1.96600 -0.00000 0.00000 -0.00003 -0.00003 -1.96603 D79 -2.74432 -0.00000 0.00000 -0.00003 -0.00003 -2.74435 D80 0.38434 -0.00000 0.00000 -0.00003 -0.00003 0.38431 D81 0.01034 0.00000 0.00000 0.00000 0.00000 0.01035 D82 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D83 -3.12633 -0.00000 0.00000 0.00000 0.00000 -3.12632 D84 0.00735 0.00000 0.00000 0.00001 0.00001 0.00735 D85 -3.01467 0.00000 0.00000 0.00005 0.00005 -3.01462 D86 0.12778 0.00000 0.00000 0.00004 0.00004 0.12782 D87 0.13518 0.00000 0.00000 0.00005 0.00005 0.13522 D88 -3.00556 0.00000 0.00000 0.00004 0.00004 -3.00552 D89 -3.13349 -0.00000 0.00000 -0.00000 -0.00000 -3.13349 D90 0.01732 -0.00000 0.00000 0.00000 0.00000 0.01733 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00001 0.00001 -3.12511 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.182840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606758 5.318310 7.278249 2 9 0 -1.117595 7.949363 3.829953 3 9 0 3.886679 9.618563 3.858086 4 8 0 3.104081 5.630782 4.900762 5 1 0 3.259506 5.388349 3.966195 6 7 0 5.281304 7.428674 0.957514 7 7 0 4.376879 6.028855 2.471007 8 7 0 4.959901 7.077843 3.090293 9 7 0 2.045504 7.545538 8.477216 10 7 0 -0.361977 9.394075 15.463766 11 6 0 4.592532 6.285960 1.193359 12 6 0 5.490432 7.901354 2.173750 13 6 0 4.932922 7.176735 4.541297 14 6 0 3.528667 6.933786 5.059554 15 6 0 2.414480 8.012846 4.918568 16 6 0 1.056018 7.523334 4.579197 17 6 0 0.112330 8.380436 4.146368 18 6 0 0.346991 9.811570 4.260634 19 6 0 1.636129 10.187598 4.203168 20 6 0 2.660881 9.352331 4.356292 21 6 0 3.059310 7.586291 6.291716 22 6 0 2.276027 6.926782 7.357070 23 6 0 0.975867 5.536143 8.857397 24 6 0 1.308852 6.770042 9.345525 25 6 0 0.949575 7.317674 10.667251 26 6 0 0.334632 6.521064 11.642180 27 6 0 -0.006368 7.050518 12.876496 28 6 0 0.271004 8.394664 13.152932 29 6 0 0.890089 9.199485 12.190673 30 6 0 1.225441 8.659663 10.957988 31 6 0 -0.079625 8.948440 14.433055 32 1 0 4.240252 5.626576 0.413527 33 1 0 6.002621 8.815469 2.436803 34 1 0 0.824391 6.471847 4.695354 35 1 0 -0.477038 10.448594 4.576487 36 1 0 3.686007 8.378517 6.689130 37 1 0 0.399237 4.753567 9.328223 38 1 0 0.125920 5.475447 11.443473 39 1 0 -0.481416 6.430864 13.628560 40 1 0 1.103164 10.239256 12.412140 41 1 0 1.704685 9.273141 10.204443 42 1 0 5.314090 8.155729 4.821102 43 1 0 5.575862 6.399924 4.964243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122039 0.000000 3 F 5.948759 5.275394 0.000000 4 O 2.827022 4.934065 4.195477 0.000000 5 H 3.702186 5.073102 4.277820 0.977930 0.000000 6 N 7.609706 7.033345 3.892802 4.849941 4.159659 7 N 5.593569 5.976984 3.879469 2.771676 1.973413 8 N 5.646105 6.184061 2.862966 2.969151 2.552046 9 N 2.567210 5.636073 5.387367 4.192600 5.145540 10 N 9.353634 11.747499 12.360958 11.736821 12.702563 11 C 6.846684 6.505697 4.324955 4.048405 3.204884 12 C 6.914546 6.812587 2.890989 4.276303 3.808554 13 C 4.691270 6.140987 2.742978 2.421538 2.515827 14 C 3.350538 4.912338 2.963060 1.379604 1.912135 15 C 3.671653 3.696575 2.422874 2.479938 2.917031 16 C 3.528502 2.338260 3.594806 2.807083 3.128784 17 C 4.628024 1.341141 3.982684 4.132829 4.346235 18 C 5.557193 2.407969 3.567729 5.048791 5.304179 19 C 5.759075 3.568191 2.346882 4.837984 5.071912 20 C 5.091399 4.064756 1.349692 3.787189 4.027863 21 C 2.868256 4.861957 3.276770 2.400160 3.206099 22 C 1.743937 5.000290 4.699232 2.898057 3.851239 23 C 1.714405 5.956627 7.080401 4.493685 5.400065 24 C 2.543601 6.140031 6.698601 4.927136 5.886537 25 C 3.989322 7.170835 7.764367 6.382781 7.345899 26 C 4.702002 8.073406 9.099652 7.342286 8.292085 27 C 6.078083 9.158749 10.152950 8.677722 9.634428 28 C 6.764621 9.436335 10.048144 9.152249 10.117569 29 C 6.301511 8.688799 8.864941 8.413096 9.369148 30 C 4.985031 7.536792 7.642662 7.028043 7.982737 31 C 8.198353 10.700528 11.314178 10.583357 11.548992 32 H 7.358989 6.765636 5.284502 4.628843 3.693246 33 H 7.415749 7.306743 2.672493 4.961337 4.648535 34 H 2.934977 2.589069 4.469949 2.438559 2.763228 35 H 6.161294 2.685849 4.499675 6.011728 6.319834 36 H 3.746360 5.606574 3.097224 3.329707 4.066619 37 H 2.445289 6.537956 8.108812 5.261948 6.110273 38 H 4.423422 8.101374 9.425859 7.190315 8.107813 39 H 6.776777 9.935958 11.167087 9.469444 10.413579 40 H 7.129247 9.155835 9.016932 9.036730 9.975726 41 H 4.920660 7.095899 6.719871 6.584385 7.511646 42 H 5.275683 6.510878 2.259377 3.356463 3.551137 43 H 4.719989 6.963458 3.799548 2.589462 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187184 6.618926 6.142589 0.000000 10 N 15.688874 14.233525 13.667120 7.617409 0.000000 11 C 1.354926 1.320982 2.088155 7.818469 15.422452 12 C 1.321511 2.198775 1.341523 7.192205 14.598062 13 C 3.609480 2.431647 1.454621 4.895371 12.339079 14 C 4.488139 2.870355 2.438683 3.775503 11.377071 15 C 4.924418 3.711844 3.270473 3.608115 10.991710 16 C 5.565842 4.207856 4.201858 4.021707 11.134820 17 C 6.147595 5.150062 5.129424 4.815648 11.372595 18 C 6.398144 5.809621 5.488343 5.079312 11.233303 19 C 5.606535 5.273256 4.685780 5.041384 11.463994 20 C 4.703059 4.188608 3.472974 4.541498 11.511533 21 C 5.780641 4.331213 3.757643 2.409538 9.954887 22 C 7.087871 5.393836 5.042955 1.300279 8.874971 23 C 9.193836 7.252284 7.176967 2.307883 7.766439 24 C 9.304456 7.564466 7.249334 1.377683 6.863679 25 C 10.632742 8.976964 8.576161 2.459519 5.388707 26 C 11.809124 10.034562 9.738475 3.740806 4.831560 27 C 13.044716 11.337144 10.974259 4.879435 3.508943 28 C 13.219851 11.685836 11.179288 5.072689 2.596043 29 C 12.190258 10.801967 10.192235 4.226143 3.509797 30 C 10.861623 9.427701 8.851496 2.840424 4.833351 31 C 14.582163 13.094846 12.552061 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574521 16.182838 33 H 2.152160 3.226364 2.129239 7.331992 14.510157 34 H 5.895002 4.214752 4.477265 4.116601 11.220765 35 H 7.441464 6.894030 6.567423 5.477831 10.938834 36 H 6.024832 4.877579 4.033137 2.565611 9.716571 37 H 10.052838 8.029284 8.069306 3.351046 7.730371 38 H 11.846874 9.943945 9.783183 4.094967 5.635285 39 H 13.955643 12.176027 11.877778 5.845012 3.487529 40 H 12.512581 11.281436 10.571935 4.860838 3.489038 41 H 10.084640 8.801821 8.125695 2.466594 5.652096 42 H 3.931538 3.305283 2.069538 4.941980 12.125079 43 H 4.147164 2.791322 2.085827 5.110464 12.428308 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061890 3.621129 1.516425 0.000000 15 C 4.647928 4.124068 2.680292 1.557453 0.000000 16 C 5.049943 5.058963 3.892551 2.586949 1.483312 17 C 5.760147 5.748453 4.984272 3.820741 2.455872 18 C 6.313693 5.870178 5.296404 4.363826 2.818297 19 C 5.746481 4.919461 4.477552 3.860361 2.418092 20 C 4.810203 3.856835 3.151129 2.664018 1.473462 21 C 5.480408 4.792417 2.596560 1.471149 1.575845 22 C 6.615753 6.176488 3.879452 2.616818 2.673013 23 C 8.507641 8.405156 6.080998 4.784747 4.870116 24 C 8.801971 8.378534 6.031574 4.829486 4.729156 25 C 10.202460 9.648814 7.308504 6.184282 5.972986 26 C 11.285515 10.869160 8.485088 7.328244 7.194313 27 C 12.578955 12.061820 9.689585 8.579899 8.373481 28 C 12.890058 12.166684 9.867982 8.845863 8.517336 29 C 11.964013 11.098965 8.885323 7.933998 7.524319 30 C 10.598101 9.794285 7.557673 6.563156 6.189247 31 C 14.290116 13.506017 11.229935 10.244077 9.880352 32 H 1.080290 3.136232 4.463325 4.878598 5.415083 33 H 3.151653 1.080343 2.873779 4.066941 4.436003 34 H 5.147564 5.493079 4.171406 2.767515 2.225508 35 H 7.380625 6.918979 6.322497 5.350972 3.796151 36 H 5.950133 4.885928 2.759033 2.183465 2.210291 37 H 9.279438 9.328200 7.024294 5.724353 5.842017 38 H 11.210369 10.981383 8.581473 7.379692 7.365479 39 H 13.431313 13.001461 10.604232 9.474258 9.314120 40 H 12.396180 11.381500 9.273417 8.418415 7.926542 41 H 9.922830 8.983636 6.847457 5.938803 5.480203 42 H 4.144538 2.665384 1.087203 2.176635 2.904764 43 H 3.898652 3.169928 1.093477 2.117806 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443462 2.735646 2.360962 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626881 2.650190 22 C 3.092067 4.135614 4.650924 4.581428 3.877638 23 C 4.717875 5.570412 6.309119 6.613155 6.136979 24 C 4.832107 5.572815 6.002681 6.183092 5.778291 25 C 6.092457 6.659757 6.901258 7.105785 6.848109 26 C 7.170123 7.726182 8.081757 8.395014 8.155469 27 C 8.378388 8.831643 9.054355 9.368334 9.219893 28 C 8.653576 9.007973 9.004796 9.229108 9.165670 29 C 7.795612 8.123213 7.972146 8.082893 8.033466 30 C 6.481429 6.907616 6.852234 6.937639 6.791367 31 C 10.020935 10.304146 10.217884 10.446526 10.450582 32 H 5.575827 6.209475 6.889985 6.476554 5.649873 33 H 5.543316 6.148772 6.025341 4.906021 3.891001 34 H 1.082944 2.109770 3.401564 3.835097 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385979 4.370385 3.695237 2.727880 37 H 5.536806 6.331518 7.160068 7.571313 7.140292 38 H 7.223379 7.854100 8.393093 8.769669 8.466664 39 H 9.243817 9.698729 9.993671 10.365088 10.216847 40 H 8.290564 8.529945 8.197668 8.226417 8.252867 41 H 5.926718 6.327148 6.120630 6.070933 5.926336 42 H 4.311568 5.250149 5.265739 4.247084 2.947443 43 H 4.673254 5.868691 6.282952 5.517899 4.193260 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889287 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721842 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518126 4.953601 3.764628 2.421893 30 C 5.127309 4.131975 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307789 7.332224 9.053360 9.470016 10.900790 33 H 5.003431 6.454741 8.788985 8.599168 9.773277 34 H 2.963987 3.065770 4.268616 4.684839 6.032798 35 H 4.862154 5.264425 6.676024 6.282107 6.995376 36 H 1.085500 2.131132 4.486126 3.910818 4.943571 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292935 4.840250 2.722845 2.734353 2.162112 39 H 8.228064 6.868843 5.068353 4.654513 3.406394 40 H 6.951570 6.156446 5.896751 4.634855 3.406445 41 H 4.471008 3.733546 4.038671 2.675805 2.146679 42 H 2.751545 4.143824 6.478741 6.199393 7.343622 43 H 3.082643 4.110002 6.087915 6.126989 7.400614 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922107 13.243375 13.627533 12.755016 11.378680 33 H 11.051216 12.174161 12.159931 11.019230 9.770175 34 H 6.964243 8.243549 8.691034 7.976473 6.645898 35 H 8.124550 8.981013 8.850627 7.836142 6.842679 36 H 6.262153 7.326712 7.310488 6.225602 4.935238 37 H 2.912493 4.246261 5.282274 5.310437 4.312347 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601991 9.716900 9.742135 8.658625 7.391372 43 H 8.489995 9.705066 9.958671 9.056230 7.743227 31 32 33 34 35 31 C 0.000000 32 H 15.041386 0.000000 33 H 13.450706 4.167568 0.000000 34 H 10.088289 5.542259 6.116183 0.000000 35 H 9.977992 7.926848 7.016504 4.185972 0.000000 36 H 8.629784 6.874850 4.862090 3.974844 5.106802 37 H 6.624619 9.746145 9.766711 4.959508 7.468614 38 H 4.587105 11.773286 11.261060 6.856951 8.500073 39 H 2.673356 14.056249 13.152358 9.028232 9.903645 40 H 2.673817 13.231963 11.204428 8.591849 7.996144 41 H 4.601125 10.751213 8.889205 6.242774 6.149430 42 H 11.050349 5.193886 2.567920 4.796735 6.233316 43 H 11.319800 4.805303 3.522065 4.759617 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611037 2.251687 0.000000 39 H 8.325650 4.699125 2.460952 0.000000 40 H 6.548761 6.332365 4.958548 4.300514 0.000000 41 H 4.133209 4.785238 4.295367 4.958039 2.483774 42 H 2.487935 7.486296 8.829316 10.683369 8.927309 43 H 3.234443 6.967945 8.516862 10.571753 9.498246 41 42 43 41 H 0.000000 42 H 6.576989 0.000000 43 H 7.120470 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267935 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5470363209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000087 0.000048 -0.000033 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2513 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3303 2687. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000000116 -0.000000699 2 9 -0.000000270 0.000000652 0.000000424 3 9 -0.000000541 0.000001458 0.000000620 4 8 -0.000000060 0.000000835 -0.000000696 5 1 0.000000163 0.000001188 -0.000001112 6 7 -0.000000548 0.000002446 -0.000000065 7 7 -0.000000150 0.000002235 -0.000000690 8 7 -0.000000099 0.000001843 -0.000000351 9 7 0.000000182 -0.000000675 -0.000000080 10 7 0.000000349 -0.000003640 0.000000789 11 6 -0.000000316 0.000002505 -0.000001174 12 6 -0.000000500 0.000002519 -0.000000003 13 6 0.000000081 0.000001264 -0.000000407 14 6 0.000000062 0.000001278 -0.000000374 15 6 -0.000000447 0.000000588 -0.000000145 16 6 -0.000000003 0.000000602 0.000000091 17 6 -0.000000476 0.000001074 0.000000416 18 6 -0.000000677 0.000000324 0.000001009 19 6 -0.000000536 0.000000884 0.000001087 20 6 -0.000000530 0.000001197 0.000000557 21 6 -0.000000065 0.000000342 0.000000283 22 6 0.000000147 -0.000000077 -0.000000379 23 6 0.000000358 -0.000000987 -0.000000461 24 6 0.000000325 -0.000001085 -0.000000318 25 6 0.000000401 -0.000001681 -0.000000003 26 6 0.000000492 -0.000002036 -0.000000062 27 6 0.000000648 -0.000002734 -0.000000198 28 6 0.000000377 -0.000002620 0.000000549 29 6 0.000000208 -0.000002291 0.000000640 30 6 0.000000234 -0.000001517 0.000000534 31 6 0.000000512 -0.000003126 0.000000714 32 1 -0.000000293 0.000002786 -0.000000946 33 1 -0.000000597 0.000002284 0.000000082 34 1 -0.000000025 0.000000576 -0.000000278 35 1 -0.000000647 0.000000508 0.000001300 36 1 -0.000000163 0.000000362 0.000000105 37 1 0.000000633 -0.000001232 -0.000000928 38 1 0.000000673 -0.000002055 -0.000000647 39 1 0.000000722 -0.000002960 -0.000000220 40 1 0.000000039 -0.000002175 0.000001079 41 1 -0.000000012 -0.000001308 0.000000711 42 1 -0.000000181 0.000001265 -0.000000066 43 1 -0.000000082 0.000001300 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003640 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000092 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 3.46D-11 DEPred=-1.18D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.12411897D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18841 0.81159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 0.00000 2.86563 R19 2.05452 0.00000 -0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 0.00000 -0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 0.00000 2.79236 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 -0.00000 0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87049 0.00000 -0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 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0.00000 -0.00000 0.00725 D92 -3.12511 -0.00000 -0.00001 -0.00000 -0.00001 -3.12512 D93 3.13502 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 -0.00000 0.00000 -0.00574 D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00001 0.00000 0.00001 3.12875 D100 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D102 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.508363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606824 5.318281 7.278271 2 9 0 -1.117594 7.949362 3.830018 3 9 0 3.886682 9.618561 3.858091 4 8 0 3.104096 5.630775 4.900760 5 1 0 3.259504 5.388349 3.966187 6 7 0 5.281264 7.428694 0.957491 7 7 0 4.376845 6.028873 2.470986 8 7 0 4.959891 7.077847 3.090272 9 7 0 2.045526 7.545528 8.477219 10 7 0 -0.362063 9.394113 15.463718 11 6 0 4.592482 6.285987 1.193336 12 6 0 5.490416 7.901361 2.173728 13 6 0 4.932933 7.176727 4.541277 14 6 0 3.528685 6.933778 5.059552 15 6 0 2.414496 8.012837 4.918582 16 6 0 1.056030 7.523327 4.579227 17 6 0 0.112337 8.380433 4.146417 18 6 0 0.346999 9.811565 4.260690 19 6 0 1.636137 10.187594 4.203208 20 6 0 2.660891 9.352326 4.356311 21 6 0 3.059341 7.586277 6.291722 22 6 0 2.276066 6.926765 7.357080 23 6 0 0.975922 5.536119 8.857414 24 6 0 1.308882 6.770029 9.345531 25 6 0 0.949585 7.317671 10.667248 26 6 0 0.334605 6.521073 11.642165 27 6 0 -0.006416 7.050537 12.876470 28 6 0 0.270969 8.394681 13.152907 29 6 0 0.890089 9.199489 12.190660 30 6 0 1.225463 8.659657 10.957986 31 6 0 -0.079687 8.948468 14.433018 32 1 0 4.240180 5.626614 0.413504 33 1 0 6.002621 8.815467 2.436781 34 1 0 0.824404 6.471840 4.695382 35 1 0 -0.477024 10.448588 4.576560 36 1 0 3.686042 8.378503 6.689133 37 1 0 0.399304 4.753537 9.328245 38 1 0 0.125879 5.475460 11.443456 39 1 0 -0.481493 6.430894 13.628525 40 1 0 1.103173 10.239258 12.412128 41 1 0 1.704732 9.273126 10.204450 42 1 0 5.314109 8.155718 4.821084 43 1 0 5.575877 6.399911 4.964209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122060 0.000000 3 F 5.948764 5.275395 0.000000 4 O 2.827019 4.934066 4.195478 0.000000 5 H 3.702183 5.073098 4.277819 0.977930 0.000000 6 N 7.609705 7.033342 3.892795 4.849942 4.159660 7 N 5.593563 5.976965 3.879456 2.771673 1.973411 8 N 5.646102 6.184059 2.862962 2.969151 2.552048 9 N 2.567210 5.636035 5.387361 4.192602 5.145539 10 N 9.353634 11.747388 12.360938 11.736825 12.702563 11 C 6.846681 6.505680 4.324942 4.048405 3.204884 12 C 6.914546 6.812591 2.890989 4.276305 3.808557 13 C 4.691264 6.140988 2.742979 2.421537 2.515828 14 C 3.350536 4.912339 2.963061 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479937 2.917025 16 C 3.528518 2.338260 3.594807 2.807083 3.128778 17 C 4.628043 1.341141 3.982684 4.132830 4.346230 18 C 5.557208 2.407968 3.567729 5.048790 5.304174 19 C 5.759087 3.568191 2.346883 4.837983 5.071908 20 C 5.091407 4.064756 1.349692 3.787189 4.027860 21 C 2.868256 4.861955 3.276771 2.400160 3.206098 22 C 1.743937 5.000280 4.699231 2.898057 3.851238 23 C 1.714405 5.956615 7.080401 4.493684 5.400063 24 C 2.543601 6.139992 6.698596 4.927138 5.886536 25 C 3.989322 7.170772 7.764358 6.382783 7.345898 26 C 4.702002 8.073322 9.099642 7.342292 8.292089 27 C 6.078083 9.158652 10.152937 8.677728 9.634430 28 C 6.764621 9.436243 10.048128 9.152252 10.117569 29 C 6.301512 8.688725 8.864925 8.413097 9.369145 30 C 4.985031 7.536734 7.642649 7.028043 7.982733 31 C 8.198353 10.700425 11.314159 10.583361 11.548992 32 H 7.358985 6.765610 5.284485 4.628841 3.693245 33 H 7.415751 7.306758 2.672505 4.961341 4.648539 34 H 2.934995 2.589070 4.469950 2.438558 2.763221 35 H 6.161308 2.685849 4.499675 6.011727 6.319828 36 H 3.746357 5.606569 3.097224 3.329707 4.066619 37 H 2.445288 6.537950 8.108813 5.261946 6.110270 38 H 4.423422 8.101287 9.425852 7.190325 8.107820 39 H 6.776777 9.935850 11.167074 9.469452 10.413584 40 H 7.129247 9.155766 9.016914 9.036729 9.975721 41 H 4.920661 7.095862 6.719859 6.584381 7.511639 42 H 5.275678 6.510883 2.259383 3.356463 3.551138 43 H 4.719977 6.963458 3.799550 2.589458 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187182 6.618922 6.142593 0.000000 10 N 15.688870 14.233523 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895382 12.339104 14 C 4.488138 2.870350 2.438683 3.775505 11.377075 15 C 4.924411 3.711827 3.270468 3.608103 10.991683 16 C 5.565836 4.207837 4.201854 4.021683 11.134764 17 C 6.147590 5.150043 5.129421 4.815614 11.372507 18 C 6.398138 5.809601 5.488339 5.079275 11.233204 19 C 5.606528 5.273238 4.685776 5.041357 11.463922 20 C 4.703052 4.188591 3.472969 4.541483 11.511493 21 C 5.780639 4.331207 3.757642 2.409539 9.954888 22 C 7.087869 5.393830 5.042955 1.300279 8.874971 23 C 9.193834 7.252279 7.176968 2.307883 7.766439 24 C 9.304454 7.564462 7.249337 1.377683 6.863679 25 C 10.632739 8.976961 8.576167 2.459519 5.388707 26 C 11.809126 10.034565 9.738488 3.740808 4.831560 27 C 13.044716 11.337146 10.974271 4.879436 3.508943 28 C 13.219847 11.685834 11.179297 5.072689 2.596043 29 C 12.190251 10.801960 10.192238 4.226141 3.509797 30 C 10.861615 9.427694 8.851497 2.840421 4.833351 31 C 14.582159 13.094844 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182819 33 H 2.152160 3.226364 2.129239 7.332001 14.510173 34 H 5.894998 4.214736 4.477262 4.116580 11.220715 35 H 7.441458 6.894010 6.567419 5.477788 10.938709 36 H 6.024831 4.877575 4.033138 2.565617 9.716582 37 H 10.052837 8.029279 8.069305 3.351046 7.730372 38 H 11.846880 9.943953 9.783200 4.094971 5.635285 39 H 13.955646 12.176032 11.877794 5.845014 3.487529 40 H 12.512570 11.281427 10.571935 4.860836 3.489038 41 H 10.084629 8.801808 8.125690 2.466589 5.652096 42 H 3.931538 3.305283 2.069538 4.941992 12.125107 43 H 4.147165 2.791327 2.085828 5.110484 12.428357 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621130 1.516426 0.000000 15 C 4.647912 4.124067 2.680292 1.557452 0.000000 16 C 5.049927 5.058964 3.892551 2.586949 1.483312 17 C 5.760129 5.748456 4.984273 3.820741 2.455872 18 C 6.313674 5.870181 5.296404 4.363824 2.818295 19 C 5.746463 4.919463 4.477552 3.860360 2.418092 20 C 4.810186 3.856836 3.151130 2.664017 1.473462 21 C 5.480402 4.792418 2.596562 1.471149 1.575846 22 C 6.615748 6.176489 3.879455 2.616818 2.673011 23 C 8.507637 8.405158 6.081001 4.784747 4.870115 24 C 8.801966 8.378538 6.031584 4.829488 4.729147 25 C 10.202454 9.648819 7.308518 6.184285 5.972970 26 C 11.285512 10.869170 8.485111 7.328251 7.194294 27 C 12.578951 12.061830 9.689609 8.579905 8.373459 28 C 12.890050 12.166691 9.868003 8.845866 8.517313 29 C 11.964001 11.098967 8.885337 7.933998 7.524299 30 C 10.598090 9.794285 7.557682 6.563155 6.189230 31 C 14.290107 13.506024 11.229959 10.244081 9.880327 32 H 1.080290 3.136232 4.463325 4.878593 5.415064 33 H 3.151653 1.080343 2.873779 4.066945 4.436011 34 H 5.147550 5.493081 4.171406 2.767515 2.225507 35 H 7.380606 6.918982 6.322496 5.350970 3.796150 36 H 5.950129 4.885929 2.759037 2.183466 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842017 38 H 11.210372 10.981398 8.581500 7.379702 7.365462 39 H 13.431311 13.001474 10.604261 9.474265 9.314097 40 H 12.396165 11.381498 9.273427 8.418413 7.926522 41 H 9.922815 8.983631 6.847459 5.938798 5.480190 42 H 4.144538 2.665384 1.087203 2.176636 2.904767 43 H 3.898657 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730664 4.053862 3.626879 2.650190 22 C 3.092061 4.135606 4.650914 4.581421 3.877635 23 C 4.717870 5.570404 6.309109 6.613148 6.136977 24 C 4.832085 5.572783 6.002647 6.183068 5.778278 25 C 6.092423 6.659706 6.901203 7.105745 6.848088 26 C 7.170081 7.726116 8.081687 8.394965 8.155444 27 C 8.378339 8.831566 9.054272 9.368275 9.219863 28 C 8.653529 9.007899 9.004714 9.229049 9.165638 29 C 7.795573 8.123152 7.972076 8.082841 8.033437 30 C 6.481398 6.907568 6.852179 6.937598 6.791344 31 C 10.020883 10.304063 10.217792 10.446459 10.450545 32 H 5.575804 6.209449 6.889958 6.476529 5.649851 33 H 5.543326 6.148785 6.025356 4.906035 3.891012 34 H 1.082944 2.109770 3.401564 3.835097 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385975 4.370378 3.695232 2.727878 37 H 5.536804 6.331514 7.160063 7.571310 7.140292 38 H 7.223335 7.854033 8.393022 8.769622 8.466640 39 H 9.243764 9.698645 9.993581 10.365025 10.216814 40 H 8.290527 8.529887 8.197601 8.226365 8.252837 41 H 5.926697 6.327115 6.120591 6.070903 5.926317 42 H 4.311572 5.250153 5.265743 4.247089 2.947448 43 H 4.673253 5.868690 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307782 7.332216 9.053353 9.470006 10.900778 33 H 5.003436 6.454747 8.788991 8.599176 9.773288 34 H 2.963986 3.065765 4.268611 4.684818 6.032767 35 H 4.862149 5.264412 6.676010 6.282065 6.995308 36 H 1.085500 2.131133 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751548 4.143828 6.478744 6.199403 7.343638 43 H 3.082646 4.110007 6.087920 6.127007 7.400643 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627518 12.754997 11.378663 33 H 11.051233 12.174178 12.159945 11.019238 9.770182 34 H 6.964202 8.243504 8.690991 7.976438 6.645870 35 H 8.124462 8.980910 8.850524 7.836055 6.842612 36 H 6.262164 7.326724 7.310497 6.225606 4.935241 37 H 2.912490 4.246260 5.282276 5.310441 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716926 9.742158 8.658641 7.391383 43 H 8.490036 9.705111 9.958712 9.056260 7.743250 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088242 5.542240 6.116191 0.000000 35 H 9.977876 7.926821 7.016519 4.185972 0.000000 36 H 8.629794 6.874844 4.862095 3.974843 5.106793 37 H 6.624620 9.746138 9.766715 4.959506 7.468606 38 H 4.587105 11.773282 11.261081 6.856909 8.499986 39 H 2.673357 14.056239 13.152378 9.028183 9.903533 40 H 2.673816 13.231942 11.204433 8.591817 7.996060 41 H 4.601125 10.751194 8.889206 6.242756 6.149384 42 H 11.050374 5.193886 2.567921 4.796738 6.233319 43 H 11.319846 4.805309 3.522061 4.759615 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611052 2.251677 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548763 6.332370 4.958548 4.300514 0.000000 41 H 4.133206 4.785244 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829344 10.683400 8.927322 43 H 3.234450 6.967946 8.516908 10.571805 9.498272 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120481 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267955 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485729782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000068 -0.000039 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3154 2971. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3335 3255. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000000226 -0.000000815 2 9 -0.000000339 0.000000624 0.000000392 3 9 -0.000000564 0.000001428 0.000000620 4 8 0.000000123 0.000000914 -0.000000825 5 1 0.000000127 0.000001259 -0.000000922 6 7 -0.000000487 0.000002718 -0.000000314 7 7 -0.000000143 0.000002014 -0.000000763 8 7 -0.000000234 0.000001897 -0.000000394 9 7 0.000000157 -0.000000626 0.000000045 10 7 0.000000454 -0.000003629 0.000000901 11 6 -0.000000272 0.000002531 -0.000000748 12 6 -0.000000433 0.000002344 -0.000000136 13 6 -0.000000140 0.000001353 -0.000000374 14 6 0.000000006 0.000000933 -0.000000413 15 6 -0.000000316 0.000000757 0.000000163 16 6 -0.000000159 0.000000655 0.000000099 17 6 -0.000000333 0.000000752 0.000000497 18 6 -0.000000601 0.000000663 0.000000962 19 6 -0.000000636 0.000000923 0.000001017 20 6 -0.000000487 0.000001087 0.000000612 21 6 -0.000000055 0.000000372 -0.000000065 22 6 0.000000102 -0.000000164 -0.000000279 23 6 0.000000478 -0.000000904 -0.000000656 24 6 0.000000345 -0.000001034 -0.000000254 25 6 0.000000359 -0.000001615 -0.000000001 26 6 0.000000576 -0.000002053 -0.000000238 27 6 0.000000607 -0.000002573 -0.000000025 28 6 0.000000408 -0.000002636 0.000000462 29 6 0.000000168 -0.000002220 0.000000736 30 6 0.000000158 -0.000001672 0.000000495 31 6 0.000000403 -0.000003195 0.000000649 32 1 -0.000000237 0.000002785 -0.000000914 33 1 -0.000000591 0.000002295 0.000000124 34 1 -0.000000008 0.000000649 -0.000000304 35 1 -0.000000659 0.000000469 0.000001293 36 1 -0.000000134 0.000000331 0.000000163 37 1 0.000000656 -0.000001202 -0.000000922 38 1 0.000000724 -0.000002041 -0.000000621 39 1 0.000000760 -0.000002954 -0.000000208 40 1 0.000000033 -0.000002242 0.000001080 41 1 0.000000000 -0.000001306 0.000000669 42 1 -0.000000259 0.000001280 -0.000000059 43 1 0.000000026 0.000001260 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000015 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.64D-11 DEPred=-4.51D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.11583902D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85451 0.14549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.818857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606818 5.318283 7.278271 2 9 0 -1.117589 7.949360 3.830001 3 9 0 3.886688 9.618561 3.858101 4 8 0 3.104094 5.630774 4.900761 5 1 0 3.259503 5.388348 3.966189 6 7 0 5.281261 7.428698 0.957494 7 7 0 4.376844 6.028874 2.470987 8 7 0 4.959890 7.077847 3.090274 9 7 0 2.045525 7.545528 8.477220 10 7 0 -0.362054 9.394110 15.463724 11 6 0 4.592479 6.285990 1.193338 12 6 0 5.490415 7.901362 2.173732 13 6 0 4.932933 7.176725 4.541280 14 6 0 3.528684 6.933778 5.059554 15 6 0 2.414496 8.012838 4.918583 16 6 0 1.056030 7.523328 4.579224 17 6 0 0.112340 8.380432 4.146405 18 6 0 0.347002 9.811564 4.260674 19 6 0 1.636140 10.187593 4.203198 20 6 0 2.660893 9.352326 4.356311 21 6 0 3.059339 7.586277 6.291723 22 6 0 2.276062 6.926766 7.357081 23 6 0 0.975917 5.536121 8.857414 24 6 0 1.308879 6.770030 9.345532 25 6 0 0.949584 7.317671 10.667249 26 6 0 0.334610 6.521072 11.642169 27 6 0 -0.006409 7.050535 12.876475 28 6 0 0.270972 8.394679 13.152910 29 6 0 0.890086 9.199490 12.190661 30 6 0 1.225458 8.659659 10.957986 31 6 0 -0.079682 8.948466 14.433023 32 1 0 4.240176 5.626620 0.413504 33 1 0 6.002619 8.815468 2.436786 34 1 0 0.824404 6.471841 4.695383 35 1 0 -0.477024 10.448589 4.576535 36 1 0 3.686040 8.378503 6.689134 37 1 0 0.399297 4.753539 9.328245 38 1 0 0.125888 5.475457 11.443461 39 1 0 -0.481481 6.430890 13.628532 40 1 0 1.103167 10.239260 12.412128 41 1 0 1.704722 9.273128 10.204448 42 1 0 5.314110 8.155714 4.821089 43 1 0 5.575874 6.399906 4.964211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827020 4.934063 4.195478 0.000000 5 H 3.702184 5.073092 4.277820 0.977930 0.000000 6 N 7.609704 7.033326 3.892795 4.849942 4.159660 7 N 5.593564 5.976954 3.879457 2.771674 1.973411 8 N 5.646102 6.184051 2.862962 2.969151 2.552048 9 N 2.567210 5.636046 5.387356 4.192602 5.145539 10 N 9.353634 11.747409 12.360933 11.736825 12.702563 11 C 6.846680 6.505664 4.324943 4.048405 3.204885 12 C 6.914545 6.812580 2.890988 4.276304 3.808557 13 C 4.691265 6.140985 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479938 2.917026 16 C 3.528519 2.338260 3.594808 2.807082 3.128776 17 C 4.628046 1.341141 3.982686 4.132827 4.346226 18 C 5.557212 2.407968 3.567730 5.048789 5.304171 19 C 5.759090 3.568191 2.346883 4.837983 5.071907 20 C 5.091407 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861958 3.276767 2.400160 3.206098 22 C 1.743937 5.000286 4.699227 2.898058 3.851238 23 C 1.714405 5.956624 7.080398 4.493685 5.400064 24 C 2.543601 6.140004 6.698592 4.927138 5.886537 25 C 3.989322 7.170787 7.764353 6.382783 7.345899 26 C 4.702002 8.073342 9.099638 7.342292 8.292089 27 C 6.078083 9.158673 10.152932 8.677728 9.634430 28 C 6.764621 9.436262 10.048123 9.152252 10.117569 29 C 6.301511 8.688740 8.864919 8.413097 9.369145 30 C 4.985031 7.536747 7.642644 7.028043 7.982734 31 C 8.198353 10.700445 11.314154 10.583361 11.548992 32 H 7.358985 6.765591 5.284486 4.628841 3.693245 33 H 7.415750 7.306748 2.672501 4.961340 4.648539 34 H 2.934992 2.589070 4.469952 2.438557 2.763221 35 H 6.161316 2.685848 4.499675 6.011727 6.319825 36 H 3.746357 5.606573 3.097217 3.329707 4.066619 37 H 2.445288 6.537958 8.108811 5.261947 6.110271 38 H 4.423423 8.101308 9.425848 7.190324 8.107819 39 H 6.776777 9.935874 11.167070 9.469452 10.413584 40 H 7.129247 9.155779 9.016908 9.036729 9.975721 41 H 4.920661 7.095870 6.719852 6.584381 7.511640 42 H 5.275678 6.510883 2.259381 3.356463 3.551138 43 H 4.719978 6.963454 3.799549 2.589457 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618921 6.142592 0.000000 10 N 15.688867 14.233522 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422441 12 C 1.321511 2.198775 1.341523 7.192207 14.598067 13 C 3.609480 2.431648 1.454621 4.895382 12.339102 14 C 4.488137 2.870349 2.438682 3.775505 11.377074 15 C 4.924408 3.711826 3.270467 3.608104 10.991684 16 C 5.565829 4.207833 4.201850 4.021687 11.134771 17 C 6.147576 5.150033 5.129414 4.815623 11.372523 18 C 6.398122 5.809591 5.488332 5.079288 11.233226 19 C 5.606515 5.273230 4.685770 5.041366 11.463936 20 C 4.703045 4.188588 3.472966 4.541485 11.511497 21 C 5.780637 4.331206 3.757641 2.409539 9.954887 22 C 7.087867 5.393830 5.042955 1.300279 8.874970 23 C 9.193833 7.252280 7.176968 2.307883 7.766439 24 C 9.304453 7.564462 7.249337 1.377683 6.863679 25 C 10.632737 8.976960 8.576166 2.459519 5.388707 26 C 11.809124 10.034564 9.738486 3.740807 4.831560 27 C 13.044714 11.337145 10.974269 4.879436 3.508943 28 C 13.219845 11.685833 11.179295 5.072689 2.596043 29 C 12.190248 10.801960 10.192237 4.226141 3.509797 30 C 10.861613 9.427694 8.851497 2.840422 4.833351 31 C 14.582156 13.094844 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182818 33 H 2.152160 3.226364 2.129239 7.331998 14.510169 34 H 5.894995 4.214734 4.477261 4.116580 11.220717 35 H 7.441441 6.894000 6.567412 5.477806 10.938739 36 H 6.024828 4.877574 4.033136 2.565617 9.716581 37 H 10.052836 8.029280 8.069305 3.351046 7.730372 38 H 11.846878 9.943952 9.783198 4.094971 5.635285 39 H 13.955644 12.176031 11.877792 5.845014 3.487529 40 H 12.512568 11.281426 10.571934 4.860836 3.489038 41 H 10.084627 8.801808 8.125690 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125104 43 H 4.147166 2.791326 2.085828 5.110485 12.428356 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647910 4.124065 2.680293 1.557453 0.000000 16 C 5.049920 5.058959 3.892550 2.586948 1.483312 17 C 5.760116 5.748446 4.984271 3.820740 2.455872 18 C 6.313659 5.870170 5.296403 4.363825 2.818296 19 C 5.746452 4.919453 4.477552 3.860361 2.418093 20 C 4.810181 3.856830 3.151130 2.664018 1.473462 21 C 5.480401 4.792416 2.596562 1.471149 1.575846 22 C 6.615746 6.176488 3.879455 2.616818 2.673011 23 C 8.507637 8.405157 6.081001 4.784747 4.870116 24 C 8.801965 8.378536 6.031584 4.829488 4.729147 25 C 10.202453 9.648817 7.308518 6.184284 5.972971 26 C 11.285511 10.869168 8.485109 7.328250 7.194296 27 C 12.578950 12.061827 9.689607 8.579904 8.373461 28 C 12.890049 12.166688 9.868002 8.845865 8.517314 29 C 11.964000 11.098965 8.885337 7.933998 7.524299 30 C 10.598088 9.794283 7.557683 6.563155 6.189230 31 C 14.290105 13.506021 11.229957 10.244080 9.880328 32 H 1.080290 3.136232 4.463325 4.878592 5.415061 33 H 3.151653 1.080343 2.873779 4.066944 4.436008 34 H 5.147548 5.493078 4.171405 2.767515 2.225507 35 H 7.380590 6.918970 6.322497 5.350972 3.796151 36 H 5.950127 4.885927 2.759037 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981395 8.581497 7.379701 7.365464 39 H 13.431310 13.001471 10.604258 9.474264 9.314099 40 H 12.396164 11.381496 9.273428 8.418413 7.926521 41 H 9.922813 8.983630 6.847460 5.938798 5.480189 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092063 4.135611 4.650922 4.581427 3.877635 23 C 4.717872 5.570411 6.309118 6.613155 6.136978 24 C 4.832089 5.572793 6.002660 6.183077 5.778280 25 C 6.092428 6.659718 6.901219 7.105756 6.848090 26 C 7.170087 7.726131 8.081706 8.394977 8.155447 27 C 8.378346 8.831583 9.054293 9.368289 9.219866 28 C 8.653535 9.007914 9.004733 9.229061 9.165640 29 C 7.795577 8.123164 7.972093 8.082852 8.033439 30 C 6.481401 6.907578 6.852194 6.937608 6.791345 31 C 10.020889 10.304079 10.217812 10.446472 10.450548 32 H 5.575796 6.209433 6.889941 6.476517 5.649845 33 H 5.543322 6.148776 6.025345 4.906026 3.891006 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727878 37 H 5.536806 6.331521 7.160072 7.571316 7.140293 38 H 7.223343 7.854049 8.393042 8.769635 8.466644 39 H 9.243772 9.698663 9.993603 10.365039 10.216818 40 H 8.290530 8.529897 8.197616 8.226375 8.252838 41 H 5.926698 6.327122 6.120602 6.070910 5.926317 42 H 4.311572 5.250154 5.265745 4.247092 2.947450 43 H 4.673252 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332215 9.053353 9.470006 10.900777 33 H 5.003434 6.454745 8.788989 8.599174 9.773285 34 H 2.963985 3.065763 4.268610 4.684818 6.032768 35 H 4.862156 5.264423 6.676024 6.282084 6.995331 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751548 4.143828 6.478744 6.199402 7.343637 43 H 3.082647 4.110008 6.087920 6.127007 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627516 12.754996 11.378662 33 H 11.051229 12.174174 12.159942 11.019235 9.770179 34 H 6.964205 8.243507 8.690993 7.976438 6.645870 35 H 8.124489 8.980938 8.850551 7.836079 6.842633 36 H 6.262163 7.326723 7.310496 6.225606 4.935242 37 H 2.912490 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716923 9.742156 8.658640 7.391383 43 H 8.490033 9.705108 9.958711 9.056261 7.743252 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088244 5.542236 6.116189 0.000000 35 H 9.977905 7.926802 7.016508 4.185971 0.000000 36 H 8.629793 6.874842 4.862093 3.974841 5.106803 37 H 6.624620 9.746139 9.766714 4.959505 7.468619 38 H 4.587105 11.773282 11.261077 6.856914 8.500012 39 H 2.673357 14.056239 13.152374 9.028187 9.903563 40 H 2.673816 13.231940 11.204431 8.591816 7.996082 41 H 4.601125 10.751192 8.889204 6.242753 6.149400 42 H 11.050372 5.193886 2.567921 4.796738 6.233323 43 H 11.319844 4.805308 3.522063 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548764 6.332369 4.958548 4.300514 0.000000 41 H 4.133208 4.785243 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829340 10.683396 8.927322 43 H 3.234452 6.967946 8.516903 10.571801 9.498275 41 42 43 41 H 0.000000 42 H 6.576994 0.000000 43 H 7.120485 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267955 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485316413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000005 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2647 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2496 1726. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000000259 -0.000000805 2 9 -0.000000370 0.000000640 0.000000436 3 9 -0.000000595 0.000001416 0.000000567 4 8 0.000000106 0.000000873 -0.000000804 5 1 0.000000105 0.000001295 -0.000000931 6 7 -0.000000462 0.000002721 -0.000000278 7 7 -0.000000183 0.000002020 -0.000000807 8 7 -0.000000194 0.000001906 -0.000000436 9 7 0.000000049 -0.000000617 0.000000054 10 7 0.000000377 -0.000003614 0.000000853 11 6 -0.000000272 0.000002500 -0.000000707 12 6 -0.000000454 0.000002365 -0.000000164 13 6 -0.000000101 0.000001323 -0.000000387 14 6 -0.000000075 0.000000982 -0.000000381 15 6 -0.000000302 0.000000655 0.000000077 16 6 -0.000000172 0.000000699 0.000000017 17 6 -0.000000304 0.000000621 0.000000483 18 6 -0.000000578 0.000000760 0.000001038 19 6 -0.000000608 0.000000931 0.000001052 20 6 -0.000000478 0.000001116 0.000000580 21 6 -0.000000045 0.000000397 0.000000003 22 6 0.000000174 -0.000000171 -0.000000286 23 6 0.000000501 -0.000000874 -0.000000638 24 6 0.000000364 -0.000001025 -0.000000226 25 6 0.000000371 -0.000001623 -0.000000006 26 6 0.000000596 -0.000002036 -0.000000321 27 6 0.000000543 -0.000002713 -0.000000074 28 6 0.000000404 -0.000002666 0.000000392 29 6 0.000000260 -0.000002138 0.000000627 30 6 0.000000186 -0.000001748 0.000000468 31 6 0.000000429 -0.000003119 0.000000911 32 1 -0.000000227 0.000002778 -0.000000913 33 1 -0.000000572 0.000002279 0.000000129 34 1 0.000000005 0.000000628 -0.000000327 35 1 -0.000000673 0.000000469 0.000001352 36 1 -0.000000138 0.000000350 0.000000167 37 1 0.000000661 -0.000001198 -0.000000924 38 1 0.000000698 -0.000002022 -0.000000618 39 1 0.000000713 -0.000002949 -0.000000194 40 1 0.000000051 -0.000002223 0.000001110 41 1 0.000000025 -0.000001316 0.000000699 42 1 -0.000000254 0.000001303 -0.000000050 43 1 0.000000015 0.000001282 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003614 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000050 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 2.59D-11 DEPred=-1.82D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.43626808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18146 0.81854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 2.45717 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-0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.858324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606825 5.318280 7.278272 2 9 0 -1.117593 7.949362 3.830016 3 9 0 3.886684 9.618561 3.858094 4 8 0 3.104096 5.630774 4.900760 5 1 0 3.259504 5.388348 3.966187 6 7 0 5.281261 7.428696 0.957491 7 7 0 4.376843 6.028874 2.470985 8 7 0 4.959890 7.077847 3.090272 9 7 0 2.045527 7.545527 8.477219 10 7 0 -0.362063 9.394113 15.463718 11 6 0 4.592479 6.285989 1.193336 12 6 0 5.490415 7.901361 2.173729 13 6 0 4.932934 7.176726 4.541278 14 6 0 3.528685 6.933778 5.059553 15 6 0 2.414497 8.012837 4.918583 16 6 0 1.056030 7.523327 4.579228 17 6 0 0.112338 8.380433 4.146415 18 6 0 0.347000 9.811565 4.260687 19 6 0 1.636138 10.187593 4.203206 20 6 0 2.660892 9.352326 4.356312 21 6 0 3.059342 7.586276 6.291723 22 6 0 2.276066 6.926765 7.357081 23 6 0 0.975922 5.536119 8.857415 24 6 0 1.308882 6.770029 9.345532 25 6 0 0.949585 7.317671 10.667248 26 6 0 0.334606 6.521073 11.642166 27 6 0 -0.006415 7.050537 12.876471 28 6 0 0.270968 8.394681 13.152907 29 6 0 0.890087 9.199489 12.190659 30 6 0 1.225462 8.659658 10.957985 31 6 0 -0.079688 8.948469 14.433018 32 1 0 4.240176 5.626618 0.413503 33 1 0 6.002620 8.815467 2.436781 34 1 0 0.824404 6.471841 4.695384 35 1 0 -0.477023 10.448588 4.576555 36 1 0 3.686043 8.378502 6.689133 37 1 0 0.399304 4.753536 9.328246 38 1 0 0.125881 5.475459 11.443457 39 1 0 -0.481491 6.430894 13.628526 40 1 0 1.103170 10.239259 12.412127 41 1 0 1.704730 9.273126 10.204449 42 1 0 5.314110 8.155716 4.821085 43 1 0 5.575876 6.399908 4.964208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122061 0.000000 3 F 5.948763 5.275396 0.000000 4 O 2.827019 4.934065 4.195478 0.000000 5 H 3.702183 5.073096 4.277819 0.977930 0.000000 6 N 7.609705 7.033336 3.892794 4.849942 4.159660 7 N 5.593563 5.976961 3.879456 2.771673 1.973411 8 N 5.646102 6.184057 2.862961 2.969151 2.552048 9 N 2.567210 5.636037 5.387360 4.192602 5.145539 10 N 9.353634 11.747390 12.360936 11.736825 12.702563 11 C 6.846680 6.505675 4.324941 4.048405 3.204884 12 C 6.914546 6.812588 2.890988 4.276305 3.808557 13 C 4.691264 6.140988 2.742979 2.421537 2.515828 14 C 3.350536 4.912339 2.963060 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479937 2.917026 16 C 3.528519 2.338260 3.594807 2.807083 3.128778 17 C 4.628044 1.341141 3.982685 4.132829 4.346229 18 C 5.557210 2.407968 3.567729 5.048790 5.304173 19 C 5.759088 3.568191 2.346883 4.837983 5.071908 20 C 5.091408 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861956 3.276770 2.400160 3.206099 22 C 1.743937 5.000281 4.699230 2.898058 3.851238 23 C 1.714405 5.956617 7.080401 4.493685 5.400064 24 C 2.543601 6.139994 6.698595 4.927138 5.886536 25 C 3.989321 7.170774 7.764356 6.382783 7.345899 26 C 4.702002 8.073325 9.099640 7.342292 8.292089 27 C 6.078083 9.158655 10.152935 8.677728 9.634431 28 C 6.764621 9.436245 10.048126 9.152253 10.117569 29 C 6.301512 8.688726 8.864923 8.413097 9.369145 30 C 4.985031 7.536735 7.642647 7.028043 7.982734 31 C 8.198353 10.700427 11.314157 10.583361 11.548992 32 H 7.358985 6.765603 5.284484 4.628841 3.693245 33 H 7.415751 7.306755 2.672503 4.961341 4.648539 34 H 2.934994 2.589070 4.469951 2.438558 2.763222 35 H 6.161312 2.685849 4.499675 6.011727 6.319827 36 H 3.746357 5.606570 3.097222 3.329707 4.066619 37 H 2.445288 6.537952 8.108813 5.261946 6.110270 38 H 4.423423 8.101290 9.425851 7.190325 8.107820 39 H 6.776777 9.935853 11.167073 9.469452 10.413584 40 H 7.129247 9.155766 9.016912 9.036729 9.975721 41 H 4.920661 7.095862 6.719856 6.584381 7.511640 42 H 5.275678 6.510883 2.259383 3.356463 3.551138 43 H 4.719977 6.963457 3.799550 2.589458 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618921 6.142593 0.000000 10 N 15.688868 14.233523 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422442 12 C 1.321511 2.198775 1.341523 7.192209 14.598069 13 C 3.609480 2.431648 1.454621 4.895382 12.339105 14 C 4.488137 2.870349 2.438682 3.775505 11.377075 15 C 4.924410 3.711826 3.270468 3.608103 10.991682 16 C 5.565834 4.207835 4.201852 4.021683 11.134764 17 C 6.147586 5.150039 5.129418 4.815615 11.372508 18 C 6.398132 5.809597 5.488337 5.079278 11.233207 19 C 5.606523 5.273235 4.685774 5.041359 11.463924 20 C 4.703049 4.188589 3.472968 4.541483 11.511493 21 C 5.780638 4.331206 3.757642 2.409539 9.954888 22 C 7.087868 5.393830 5.042955 1.300279 8.874971 23 C 9.193834 7.252279 7.176968 2.307883 7.766439 24 C 9.304454 7.564462 7.249337 1.377683 6.863679 25 C 10.632738 8.976961 8.576167 2.459519 5.388707 26 C 11.809125 10.034565 9.738488 3.740808 4.831560 27 C 13.044715 11.337146 10.974271 4.879436 3.508943 28 C 13.219846 11.685834 11.179297 5.072689 2.596043 29 C 12.190249 10.801960 10.192238 4.226141 3.509797 30 C 10.861614 9.427693 8.851497 2.840421 4.833351 31 C 14.582157 13.094844 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182818 33 H 2.152160 3.226364 2.129239 7.332000 14.510172 34 H 5.894997 4.214735 4.477262 4.116579 11.220713 35 H 7.441452 6.894006 6.567417 5.477792 10.938714 36 H 6.024829 4.877574 4.033137 2.565617 9.716582 37 H 10.052836 8.029279 8.069305 3.351046 7.730372 38 H 11.846880 9.943953 9.783200 4.094971 5.635285 39 H 13.955646 12.176032 11.877794 5.845014 3.487529 40 H 12.512569 11.281426 10.571935 4.860836 3.489038 41 H 10.084628 8.801808 8.125690 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125107 43 H 4.147165 2.791327 2.085828 5.110485 12.428359 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647911 4.124067 2.680292 1.557453 0.000000 16 C 5.049924 5.058962 3.892551 2.586949 1.483312 17 C 5.760124 5.748453 4.984272 3.820741 2.455872 18 C 6.313669 5.870178 5.296404 4.363825 2.818296 19 C 5.746459 4.919460 4.477552 3.860360 2.418092 20 C 4.810184 3.856834 3.151130 2.664018 1.473462 21 C 5.480402 4.792418 2.596562 1.471149 1.575846 22 C 6.615747 6.176489 3.879455 2.616818 2.673011 23 C 8.507637 8.405158 6.081001 4.784747 4.870115 24 C 8.801965 8.378537 6.031584 4.829488 4.729147 25 C 10.202453 9.648819 7.308519 6.184285 5.972970 26 C 11.285512 10.869170 8.485111 7.328251 7.194294 27 C 12.578950 12.061829 9.689610 8.579905 8.373459 28 C 12.890049 12.166690 9.868004 8.845866 8.517312 29 C 11.964000 11.098966 8.885337 7.933998 7.524298 30 C 10.598089 9.794284 7.557683 6.563155 6.189229 31 C 14.290106 13.506023 11.229959 10.244081 9.880326 32 H 1.080290 3.136232 4.463325 4.878593 5.415062 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147549 5.493080 4.171406 2.767515 2.225507 35 H 7.380600 6.918978 6.322497 5.350970 3.796150 36 H 5.950128 4.885929 2.759037 2.183466 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842017 38 H 11.210372 10.981397 8.581500 7.379702 7.365462 39 H 13.431311 13.001474 10.604261 9.474265 9.314096 40 H 12.396164 11.381497 9.273428 8.418413 7.926520 41 H 9.922814 8.983630 6.847459 5.938798 5.480189 42 H 4.144538 2.665384 1.087203 2.176636 2.904768 43 H 3.898657 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730665 4.053864 3.626880 2.650190 22 C 3.092061 4.135607 4.650916 4.581423 3.877635 23 C 4.717870 5.570405 6.309111 6.613150 6.136977 24 C 4.832085 5.572785 6.002650 6.183070 5.778279 25 C 6.092423 6.659707 6.901206 7.105747 6.848088 26 C 7.170081 7.726118 8.081690 8.394967 8.155444 27 C 8.378339 8.831568 9.054276 9.368277 9.219863 28 C 8.653529 9.007900 9.004717 9.229050 9.165637 29 C 7.795572 8.123153 7.972079 8.082843 8.033437 30 C 6.481397 6.907568 6.852182 6.937599 6.791343 31 C 10.020882 10.304064 10.217794 10.446461 10.450545 32 H 5.575801 6.209443 6.889951 6.476524 5.649848 33 H 5.543325 6.148783 6.025353 4.906032 3.891010 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385976 4.370380 3.695234 2.727878 37 H 5.536805 6.331516 7.160066 7.571312 7.140292 38 H 7.223336 7.854035 8.393026 8.769624 8.466640 39 H 9.243765 9.698647 9.993585 10.365028 10.216814 40 H 8.290526 8.529887 8.197603 8.226366 8.252836 41 H 5.926696 6.327115 6.120593 6.070904 5.926316 42 H 4.311572 5.250154 5.265744 4.247091 2.947449 43 H 4.673252 5.868689 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307781 7.332215 9.053352 9.470006 10.900777 33 H 5.003436 6.454746 8.788990 8.599176 9.773287 34 H 2.963985 3.065764 4.268610 4.684816 6.032765 35 H 4.862151 5.264415 6.676014 6.282070 6.995313 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751548 4.143828 6.478744 6.199403 7.343639 43 H 3.082647 4.110008 6.087920 6.127008 7.400644 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627517 12.754996 11.378662 33 H 11.051232 12.174178 12.159944 11.019238 9.770181 34 H 6.964201 8.243502 8.690990 7.976436 6.645868 35 H 8.124468 8.980915 8.850528 7.836059 6.842616 36 H 6.262164 7.326724 7.310497 6.225607 4.935242 37 H 2.912490 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716926 9.742158 8.658641 7.391384 43 H 8.490036 9.705112 9.958713 9.056262 7.743252 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088240 5.542238 6.116191 0.000000 35 H 9.977881 7.926814 7.016516 4.185972 0.000000 36 H 8.629794 6.874843 4.862095 3.974842 5.106796 37 H 6.624620 9.746138 9.766715 4.959505 7.468610 38 H 4.587105 11.773282 11.261080 6.856909 8.499991 39 H 2.673357 14.056238 13.152378 9.028182 9.903538 40 H 2.673816 13.231940 11.204433 8.591814 7.996063 41 H 4.601125 10.751192 8.889205 6.242753 6.149386 42 H 11.050375 5.193886 2.567921 4.796738 6.233321 43 H 11.319847 4.805309 3.522062 4.759614 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611052 2.251677 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548764 6.332369 4.958548 4.300514 0.000000 41 H 4.133207 4.785244 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829344 10.683400 8.927323 43 H 3.234451 6.967946 8.516908 10.571805 9.498274 41 42 43 41 H 0.000000 42 H 6.576993 0.000000 43 H 7.120483 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486281508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000006 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000000206 -0.000000798 2 9 -0.000000330 0.000000620 0.000000396 3 9 -0.000000579 0.000001429 0.000000656 4 8 0.000000127 0.000000911 -0.000000809 5 1 0.000000112 0.000001275 -0.000000931 6 7 -0.000000503 0.000002738 -0.000000311 7 7 -0.000000114 0.000002026 -0.000000768 8 7 -0.000000223 0.000001880 -0.000000436 9 7 0.000000143 -0.000000601 -0.000000053 10 7 0.000000429 -0.000003617 0.000000899 11 6 -0.000000267 0.000002552 -0.000000701 12 6 -0.000000454 0.000002304 -0.000000163 13 6 -0.000000126 0.000001329 -0.000000392 14 6 -0.000000050 0.000000924 -0.000000339 15 6 -0.000000266 0.000000829 0.000000107 16 6 -0.000000177 0.000000704 0.000000096 17 6 -0.000000331 0.000000739 0.000000462 18 6 -0.000000589 0.000000648 0.000000970 19 6 -0.000000613 0.000000951 0.000001012 20 6 -0.000000528 0.000001012 0.000000627 21 6 -0.000000039 0.000000368 -0.000000037 22 6 0.000000156 -0.000000150 -0.000000264 23 6 0.000000476 -0.000000946 -0.000000675 24 6 0.000000353 -0.000001065 -0.000000239 25 6 0.000000360 -0.000001603 -0.000000003 26 6 0.000000561 -0.000002090 -0.000000205 27 6 0.000000614 -0.000002522 0.000000009 28 6 0.000000386 -0.000002639 0.000000511 29 6 0.000000144 -0.000002227 0.000000771 30 6 0.000000163 -0.000001635 0.000000487 31 6 0.000000454 -0.000003241 0.000000587 32 1 -0.000000239 0.000002779 -0.000000916 33 1 -0.000000571 0.000002299 0.000000135 34 1 -0.000000011 0.000000614 -0.000000300 35 1 -0.000000664 0.000000466 0.000001282 36 1 -0.000000154 0.000000320 0.000000159 37 1 0.000000654 -0.000001195 -0.000000916 38 1 0.000000729 -0.000002041 -0.000000627 39 1 0.000000767 -0.000002953 -0.000000227 40 1 0.000000034 -0.000002245 0.000001071 41 1 0.000000004 -0.000001310 0.000000661 42 1 -0.000000263 0.000001288 -0.000000054 43 1 0.000000020 0.000001281 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000024 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 4.55D-12 DEPred=-7.86D-12 R=-5.79D-01 Trust test=-5.79D-01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.12928615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75884 0.24116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 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D109 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.937622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606827 5.318279 7.278274 2 9 0 -1.117589 7.949360 3.830008 3 9 0 3.886689 9.618561 3.858103 4 8 0 3.104096 5.630774 4.900761 5 1 0 3.259503 5.388348 3.966188 6 7 0 5.281255 7.428701 0.957491 7 7 0 4.376839 6.028876 2.470984 8 7 0 4.959888 7.077847 3.090272 9 7 0 2.045527 7.545527 8.477220 10 7 0 -0.362066 9.394115 15.463717 11 6 0 4.592472 6.285994 1.193335 12 6 0 5.490412 7.901363 2.173729 13 6 0 4.932934 7.176724 4.541278 14 6 0 3.528686 6.933776 5.059554 15 6 0 2.414498 8.012837 4.918585 16 6 0 1.056032 7.523327 4.579228 17 6 0 0.112341 8.380432 4.146410 18 6 0 0.347003 9.811564 4.260680 19 6 0 1.636141 10.187593 4.203203 20 6 0 2.660895 9.352326 4.356314 21 6 0 3.059343 7.586275 6.291724 22 6 0 2.276067 6.926764 7.357082 23 6 0 0.975924 5.536118 8.857417 24 6 0 1.308883 6.770028 9.345533 25 6 0 0.949585 7.317671 10.667249 26 6 0 0.334607 6.521073 11.642167 27 6 0 -0.006415 7.050537 12.876472 28 6 0 0.270967 8.394681 13.152907 29 6 0 0.890086 9.199490 12.190659 30 6 0 1.225461 8.659658 10.957986 31 6 0 -0.079690 8.948470 14.433018 32 1 0 4.240166 5.626625 0.413501 33 1 0 6.002619 8.815468 2.436783 34 1 0 0.824405 6.471841 4.695387 35 1 0 -0.477022 10.448588 4.576543 36 1 0 3.686045 8.378501 6.689134 37 1 0 0.399307 4.753535 9.328248 38 1 0 0.125883 5.475459 11.443459 39 1 0 -0.481491 6.430894 13.628527 40 1 0 1.103168 10.239260 12.412126 41 1 0 1.704729 9.273126 10.204449 42 1 0 5.314113 8.155713 4.821086 43 1 0 5.575876 6.399904 4.964206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702183 5.073091 4.277820 0.977930 0.000000 6 N 7.609704 7.033323 3.892795 4.849942 4.159661 7 N 5.593563 5.976951 3.879457 2.771674 1.973411 8 N 5.646102 6.184050 2.862961 2.969151 2.552048 9 N 2.567210 5.636041 5.387355 4.192602 5.145539 10 N 9.353634 11.747396 12.360929 11.736825 12.702563 11 C 6.846680 6.505660 4.324942 4.048405 3.204885 12 C 6.914545 6.812579 2.890988 4.276305 3.808557 13 C 4.691264 6.140985 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671663 3.696575 2.422874 2.479938 2.917025 16 C 3.528521 2.338260 3.594808 2.807081 3.128775 17 C 4.628049 1.341141 3.982686 4.132827 4.346225 18 C 5.557215 2.407968 3.567730 5.048789 5.304169 19 C 5.759092 3.568191 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000285 4.699227 2.898057 3.851238 23 C 1.714405 5.956624 7.080398 4.493685 5.400064 24 C 2.543601 6.140000 6.698590 4.927138 5.886536 25 C 3.989322 7.170781 7.764351 6.382783 7.345899 26 C 4.702002 8.073333 9.099636 7.342293 8.292089 27 C 6.078083 9.158662 10.152930 8.677729 9.634431 28 C 6.764621 9.436252 10.048120 9.152253 10.117569 29 C 6.301512 8.688732 8.864916 8.413097 9.369144 30 C 4.985031 7.536741 7.642641 7.028043 7.982733 31 C 8.198353 10.700433 11.314151 10.583361 11.548992 32 H 7.358985 6.765586 5.284485 4.628841 3.693245 33 H 7.415750 7.306748 2.672502 4.961341 4.648539 34 H 2.934995 2.589070 4.469952 2.438557 2.763220 35 H 6.161319 2.685848 4.499675 6.011727 6.319824 36 H 3.746357 5.606573 3.097216 3.329707 4.066619 37 H 2.445288 6.537959 8.108810 5.261946 6.110270 38 H 4.423423 8.101298 9.425847 7.190325 8.107820 39 H 6.776777 9.935861 11.167068 9.469453 10.413584 40 H 7.129247 9.155771 9.016905 9.036729 9.975721 41 H 4.920661 7.095867 6.719850 6.584381 7.511639 42 H 5.275677 6.510884 2.259381 3.356463 3.551138 43 H 4.719976 6.963454 3.799549 2.589457 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618921 6.142592 0.000000 10 N 15.688866 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895383 12.339106 14 C 4.488136 2.870349 2.438682 3.775505 11.377074 15 C 4.924406 3.711824 3.270466 3.608102 10.991681 16 C 5.565828 4.207830 4.201849 4.021684 11.134764 17 C 6.147574 5.150030 5.129412 4.815619 11.372513 18 C 6.398119 5.809588 5.488330 5.079284 11.233214 19 C 5.606513 5.273228 4.685769 5.041362 11.463927 20 C 4.703043 4.188586 3.472965 4.541483 11.511492 21 C 5.780637 4.331205 3.757641 2.409539 9.954887 22 C 7.087867 5.393829 5.042955 1.300279 8.874970 23 C 9.193833 7.252279 7.176968 2.307883 7.766439 24 C 9.304452 7.564462 7.249337 1.377683 6.863679 25 C 10.632736 8.976960 8.576167 2.459519 5.388707 26 C 11.809124 10.034565 9.738488 3.740808 4.831560 27 C 13.044714 11.337146 10.974271 4.879436 3.508943 28 C 13.219844 11.685833 11.179297 5.072689 2.596043 29 C 12.190247 10.801959 10.192238 4.226141 3.509797 30 C 10.861612 9.427693 8.851497 2.840421 4.833351 31 C 14.582155 13.094844 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182816 33 H 2.152160 3.226364 2.129239 7.331999 14.510171 34 H 5.894994 4.214732 4.477260 4.116577 11.220711 35 H 7.441438 6.893997 6.567411 5.477801 10.938725 36 H 6.024828 4.877573 4.033137 2.565618 9.716583 37 H 10.052835 8.029279 8.069305 3.351046 7.730372 38 H 11.846879 9.943953 9.783200 4.094971 5.635285 39 H 13.955644 12.176032 11.877794 5.845014 3.487529 40 H 12.512566 11.281425 10.571934 4.860836 3.489038 41 H 10.084625 8.801807 8.125690 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125108 43 H 4.147166 2.791327 2.085828 5.110488 12.428363 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647908 4.124064 2.680293 1.557453 0.000000 16 C 5.049917 5.058958 3.892550 2.586948 1.483312 17 C 5.760112 5.748445 4.984270 3.820740 2.455872 18 C 6.313656 5.870169 5.296403 4.363825 2.818296 19 C 5.746449 4.919452 4.477552 3.860361 2.418093 20 C 4.810179 3.856830 3.151130 2.664018 1.473462 21 C 5.480400 4.792416 2.596563 1.471149 1.575846 22 C 6.615746 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801964 8.378536 6.031585 4.829488 4.729146 25 C 10.202452 9.648817 7.308520 6.184285 5.972969 26 C 11.285511 10.869169 8.485112 7.328250 7.194293 27 C 12.578949 12.061828 9.689611 8.579905 8.373458 28 C 12.890048 12.166689 9.868005 8.845866 8.517311 29 C 11.963998 11.098965 8.885339 7.933998 7.524296 30 C 10.598087 9.794283 7.557684 6.563155 6.189228 31 C 14.290104 13.506022 11.229960 10.244081 9.880324 32 H 1.080290 3.136232 4.463325 4.878592 5.415058 33 H 3.151653 1.080343 2.873779 4.066944 4.436008 34 H 5.147546 5.493078 4.171405 2.767514 2.225507 35 H 7.380586 6.918969 6.322497 5.350972 3.796151 36 H 5.950126 4.885927 2.759038 2.183466 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981397 8.581500 7.379702 7.365462 39 H 13.431310 13.001473 10.604261 9.474265 9.314096 40 H 12.396162 11.381496 9.273429 8.418413 7.926519 41 H 9.922812 8.983629 6.847461 5.938798 5.480187 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092062 4.135611 4.650921 4.581427 3.877635 23 C 4.717872 5.570411 6.309118 6.613155 6.136977 24 C 4.832086 5.572790 6.002656 6.183074 5.778278 25 C 6.092424 6.659713 6.901213 7.105752 6.848087 26 C 7.170082 7.726123 8.081698 8.394972 8.155443 27 C 8.378340 8.831574 9.054283 9.368282 9.219862 28 C 8.653529 9.007905 9.004724 9.229054 9.165636 29 C 7.795572 8.123157 7.972085 8.082846 8.033435 30 C 6.481397 6.907573 6.852188 6.937603 6.791342 31 C 10.020882 10.304069 10.217801 10.446464 10.450544 32 H 5.575793 6.209429 6.889936 6.476513 5.649843 33 H 5.543322 6.148777 6.025346 4.906026 3.891007 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695237 2.727878 37 H 5.536807 6.331522 7.160073 7.571317 7.140293 38 H 7.223338 7.854041 8.393034 8.769629 8.466641 39 H 9.243766 9.698653 9.993593 10.365032 10.216814 40 H 8.290526 8.529891 8.197609 8.226369 8.252834 41 H 5.926695 6.327119 6.120599 6.070907 5.926315 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332214 9.053352 9.470004 10.900775 33 H 5.003435 6.454745 8.788989 8.599175 9.773286 34 H 2.963985 3.065763 4.268610 4.684815 6.032764 35 H 4.862156 5.264423 6.676024 6.282080 6.995324 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082648 4.110009 6.087920 6.127010 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922096 13.243361 13.627514 12.754993 11.378659 33 H 11.051231 12.174176 12.159943 11.019236 9.770180 34 H 6.964200 8.243501 8.690988 7.976434 6.645866 35 H 8.124479 8.980927 8.850540 7.836070 6.842626 36 H 6.262165 7.326724 7.310498 6.225607 4.935242 37 H 2.912490 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716927 9.742159 8.658643 7.391385 43 H 8.490038 9.705115 9.958716 9.056265 7.743255 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088238 5.542234 6.116189 0.000000 35 H 9.977892 7.926797 7.016509 4.185971 0.000000 36 H 8.629795 6.874841 4.862093 3.974841 5.106802 37 H 6.624620 9.746138 9.766714 4.959505 7.468620 38 H 4.587105 11.773281 11.261079 6.856908 8.500002 39 H 2.673357 14.056237 13.152377 9.028181 9.903550 40 H 2.673816 13.231937 11.204431 8.591812 7.996073 41 H 4.601125 10.751189 8.889204 6.242751 6.149396 42 H 11.050376 5.193886 2.567922 4.796738 6.233324 43 H 11.319851 4.805309 3.522063 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611052 2.251677 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548764 6.332369 4.958548 4.300514 0.000000 41 H 4.133207 4.785244 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829344 10.683400 8.927324 43 H 3.234453 6.967946 8.516910 10.571808 9.498278 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120487 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487263279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000003 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2021 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2348 1830. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000000222 -0.000000802 2 9 -0.000000352 0.000000635 0.000000417 3 9 -0.000000613 0.000001408 0.000000584 4 8 0.000000144 0.000000886 -0.000000817 5 1 0.000000107 0.000001292 -0.000000910 6 7 -0.000000449 0.000002736 -0.000000312 7 7 -0.000000137 0.000002040 -0.000000783 8 7 -0.000000242 0.000001896 -0.000000447 9 7 0.000000173 -0.000000618 -0.000000001 10 7 0.000000426 -0.000003618 0.000000909 11 6 -0.000000255 0.000002503 -0.000000677 12 6 -0.000000475 0.000002327 -0.000000155 13 6 -0.000000122 0.000001327 -0.000000407 14 6 -0.000000074 0.000000934 -0.000000379 15 6 -0.000000251 0.000000756 0.000000105 16 6 -0.000000189 0.000000709 0.000000043 17 6 -0.000000331 0.000000626 0.000000500 18 6 -0.000000562 0.000000782 0.000001002 19 6 -0.000000619 0.000000898 0.000001032 20 6 -0.000000482 0.000001086 0.000000618 21 6 -0.000000068 0.000000386 -0.000000024 22 6 0.000000140 -0.000000150 -0.000000273 23 6 0.000000497 -0.000000928 -0.000000678 24 6 0.000000320 -0.000001052 -0.000000244 25 6 0.000000369 -0.000001605 -0.000000011 26 6 0.000000550 -0.000002085 -0.000000225 27 6 0.000000602 -0.000002492 0.000000013 28 6 0.000000375 -0.000002630 0.000000517 29 6 0.000000145 -0.000002239 0.000000786 30 6 0.000000179 -0.000001650 0.000000498 31 6 0.000000463 -0.000003250 0.000000559 32 1 -0.000000223 0.000002771 -0.000000917 33 1 -0.000000576 0.000002294 0.000000134 34 1 -0.000000001 0.000000622 -0.000000321 35 1 -0.000000670 0.000000459 0.000001328 36 1 -0.000000142 0.000000336 0.000000166 37 1 0.000000655 -0.000001193 -0.000000916 38 1 0.000000719 -0.000002040 -0.000000631 39 1 0.000000757 -0.000002954 -0.000000233 40 1 0.000000046 -0.000002252 0.000001072 41 1 0.000000013 -0.000001313 0.000000664 42 1 -0.000000265 0.000001302 -0.000000046 43 1 0.000000024 0.000001283 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000025 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.77D-11 DEPred=-1.94D-12 R= 9.15D+00 Trust test= 9.15D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.09514643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708452D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 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R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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0.00000 1.18853 D78 -1.96600 -0.00000 0.00000 0.00000 0.00000 -1.96600 D79 -2.74432 -0.00000 0.00000 0.00000 0.00000 -2.74432 D80 0.38434 -0.00000 0.00000 0.00000 0.00000 0.38434 D81 0.01034 0.00000 0.00000 -0.00000 -0.00000 0.01034 D82 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 -0.00000 0.00000 -0.00000 -0.00000 -3.12633 D84 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D85 -3.01466 -0.00000 0.00000 -0.00001 -0.00001 -3.01467 D86 0.12779 -0.00000 0.00000 -0.00001 -0.00001 0.12778 D87 0.13519 -0.00000 0.00000 -0.00001 -0.00001 0.13517 D88 -3.00555 -0.00000 0.00000 -0.00001 -0.00001 -3.00556 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D90 0.01732 0.00000 0.00000 -0.00000 -0.00000 0.01732 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D93 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.427204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606842 5.318275 7.278275 2 9 0 -1.117601 7.949367 3.830051 3 9 0 3.886675 9.618559 3.858077 4 8 0 3.104101 5.630774 4.900757 5 1 0 3.259506 5.388348 3.966184 6 7 0 5.281262 7.428691 0.957484 7 7 0 4.376843 6.028873 2.470981 8 7 0 4.959890 7.077847 3.090265 9 7 0 2.045533 7.545526 8.477218 10 7 0 -0.362087 9.394121 15.463704 11 6 0 4.592478 6.285985 1.193331 12 6 0 5.490415 7.901359 2.173720 13 6 0 4.932936 7.176729 4.541271 14 6 0 3.528689 6.933778 5.059549 15 6 0 2.414500 8.012835 4.918583 16 6 0 1.056030 7.523326 4.579236 17 6 0 0.112333 8.380435 4.146441 18 6 0 0.346997 9.811567 4.260721 19 6 0 1.636134 10.187594 4.203226 20 6 0 2.660891 9.352326 4.356314 21 6 0 3.059349 7.586275 6.291722 22 6 0 2.276076 6.926762 7.357081 23 6 0 0.975936 5.536114 8.857416 24 6 0 1.308890 6.770026 9.345531 25 6 0 0.949587 7.317670 10.667245 26 6 0 0.334596 6.521077 11.642158 27 6 0 -0.006431 7.050542 12.876461 28 6 0 0.270959 8.394684 13.152899 29 6 0 0.890090 9.199489 12.190656 30 6 0 1.225470 8.659655 10.957985 31 6 0 -0.079705 8.948475 14.433007 32 1 0 4.240175 5.626612 0.413499 33 1 0 6.002622 8.815465 2.436771 34 1 0 0.824406 6.471839 4.695387 35 1 0 -0.477022 10.448589 4.576605 36 1 0 3.686050 8.378502 6.689131 37 1 0 0.399322 4.753529 9.328249 38 1 0 0.125864 5.475465 11.443447 39 1 0 -0.481517 6.430903 13.628512 40 1 0 1.103178 10.239257 12.412125 41 1 0 1.704748 9.273121 10.204452 42 1 0 5.314110 8.155721 4.821075 43 1 0 5.575881 6.399914 4.964202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122058 0.000000 3 F 5.948768 5.275393 0.000000 4 O 2.827018 4.934071 4.195478 0.000000 5 H 3.702182 5.073107 4.277816 0.977930 0.000000 6 N 7.609705 7.033363 3.892792 4.849943 4.159660 7 N 5.593562 5.976980 3.879452 2.771673 1.973410 8 N 5.646101 6.184071 2.862961 2.969151 2.552048 9 N 2.567209 5.636014 5.387368 4.192602 5.145539 10 N 9.353633 11.747339 12.360944 11.736826 12.702563 11 C 6.846680 6.505701 4.324937 4.048405 3.204884 12 C 6.914546 6.812608 2.890989 4.276305 3.808557 13 C 4.691263 6.140993 2.742982 2.421538 2.515829 14 C 3.350536 4.912341 2.963063 1.379605 1.912135 15 C 3.671663 3.696575 2.422875 2.479937 2.917024 16 C 3.528520 2.338260 3.594805 2.807085 3.128781 17 C 4.628041 1.341141 3.982683 4.132833 4.346237 18 C 5.557204 2.407969 3.567729 5.048792 5.304180 19 C 5.759084 3.568190 2.346883 4.837983 5.071911 20 C 5.091409 4.064756 1.349692 3.787190 4.027860 21 C 2.868256 4.861951 3.276778 2.400161 3.206099 22 C 1.743937 5.000270 4.699237 2.898057 3.851237 23 C 1.714405 5.956600 7.080406 4.493684 5.400063 24 C 2.543601 6.139969 6.698602 4.927138 5.886536 25 C 3.989321 7.170741 7.764364 6.382784 7.345898 26 C 4.702002 8.073283 9.099647 7.342294 8.292089 27 C 6.078082 9.158608 10.152942 8.677730 9.634431 28 C 6.764621 9.436201 10.048134 9.152253 10.117569 29 C 6.301512 8.688690 8.864932 8.413097 9.369144 30 C 4.985031 7.536705 7.642656 7.028042 7.982733 31 C 8.198353 10.700379 11.314165 10.583361 11.548992 32 H 7.358985 6.765633 5.284479 4.628841 3.693244 33 H 7.415752 7.306773 2.672509 4.961342 4.648539 34 H 2.934999 2.589071 4.469947 2.438560 2.763223 35 H 6.161301 2.685850 4.499675 6.011727 6.319833 36 H 3.746357 5.606564 3.097234 3.329708 4.066620 37 H 2.445288 6.537936 8.108818 5.261945 6.110269 38 H 4.423422 8.101246 9.425857 7.190327 8.107821 39 H 6.776776 9.935802 11.167079 9.469454 10.413585 40 H 7.129247 9.155733 9.016921 9.036728 9.975720 41 H 4.920661 7.095841 6.719867 6.584380 7.511638 42 H 5.275677 6.510885 2.259388 3.356464 3.551139 43 H 4.719974 6.963463 3.799554 2.589459 2.717517 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187184 6.618922 6.142594 0.000000 10 N 15.688872 14.233524 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422444 12 C 1.321511 2.198775 1.341523 7.192212 14.598075 13 C 3.609480 2.431648 1.454621 4.895384 12.339110 14 C 4.488139 2.870349 2.438683 3.775506 11.377076 15 C 4.924415 3.711826 3.270469 3.608101 10.991676 16 C 5.565845 4.207841 4.201858 4.021675 11.134746 17 C 6.147608 5.150054 5.129431 4.815596 11.372470 18 C 6.398159 5.809613 5.488349 5.079253 11.233160 19 C 5.606544 5.273245 4.685783 5.041342 11.463893 20 C 4.703059 4.188593 3.472972 4.541480 11.511484 21 C 5.780642 4.331207 3.757643 2.409539 9.954888 22 C 7.087871 5.393830 5.042956 1.300279 8.874971 23 C 9.193835 7.252278 7.176968 2.307883 7.766438 24 C 9.304456 7.564462 7.249339 1.377683 6.863678 25 C 10.632741 8.976961 8.576169 2.459519 5.388706 26 C 11.809129 10.034566 9.738491 3.740808 4.831559 27 C 13.044719 11.337147 10.974275 4.879437 3.508943 28 C 13.219850 11.685834 11.179300 5.072690 2.596043 29 C 12.190253 10.801960 10.192240 4.226141 3.509796 30 C 10.861617 9.427693 8.851498 2.840421 4.833351 31 C 14.582161 13.094845 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182818 33 H 2.152160 3.226364 2.129239 7.332005 14.510181 34 H 5.895002 4.214737 4.477264 4.116576 11.220701 35 H 7.441481 6.894022 6.567429 5.477758 10.938649 36 H 6.024833 4.877575 4.033139 2.565619 9.716585 37 H 10.052837 8.029277 8.069305 3.351046 7.730372 38 H 11.846883 9.943955 9.783205 4.094973 5.635285 39 H 13.955649 12.176033 11.877799 5.845015 3.487529 40 H 12.512573 11.281426 10.571936 4.860835 3.489038 41 H 10.084631 8.801807 8.125690 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125114 43 H 4.147164 2.791329 2.085828 5.110486 12.428366 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621132 1.516426 0.000000 15 C 4.647915 4.124071 2.680291 1.557451 0.000000 16 C 5.049934 5.058971 3.892553 2.586950 1.483312 17 C 5.760146 5.748471 4.984276 3.820742 2.455872 18 C 6.313693 5.870197 5.296405 4.363824 2.818295 19 C 5.746476 4.919476 4.477553 3.860358 2.418091 20 C 4.810191 3.856842 3.151130 2.664017 1.473462 21 C 5.480404 4.792421 2.596562 1.471150 1.575847 22 C 6.615748 6.176491 3.879455 2.616818 2.673010 23 C 8.507637 8.405159 6.081001 4.784747 4.870115 24 C 8.801966 8.378540 6.031586 4.829488 4.729145 25 C 10.202454 9.648822 7.308522 6.184285 5.972967 26 C 11.285513 10.869175 8.485117 7.328253 7.194289 27 C 12.578952 12.061835 9.689616 8.579907 8.373453 28 C 12.890051 12.166695 9.868008 8.845867 8.517308 29 C 11.964002 11.098970 8.885339 7.933998 7.524295 30 C 10.598090 9.794288 7.557684 6.563155 6.189227 31 C 14.290107 13.506028 11.229964 10.244082 9.880320 32 H 1.080290 3.136232 4.463326 4.878594 5.415066 33 H 3.151653 1.080343 2.873779 4.066947 4.436015 34 H 5.147554 5.493084 4.171407 2.767516 2.225508 35 H 7.380626 6.918998 6.322496 5.350967 3.796148 36 H 5.950131 4.885932 2.759037 2.183467 2.210292 37 H 9.279432 9.328201 7.024294 5.724353 5.842017 38 H 11.210373 10.981403 8.581508 7.379705 7.365456 39 H 13.431312 13.001480 10.604268 9.474268 9.314090 40 H 12.396166 11.381501 9.273428 8.418412 7.926518 41 H 9.922815 8.983633 6.847457 5.938797 5.480189 42 H 4.144538 2.665384 1.087203 2.176636 2.904766 43 H 3.898657 3.169926 1.093477 2.117805 3.549356 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752494 2.364533 1.344089 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730660 4.053855 3.626873 2.650190 22 C 3.092058 4.135596 4.650902 4.581413 3.877634 23 C 4.717865 5.570391 6.309094 6.613139 6.136975 24 C 4.832076 5.572764 6.002624 6.183053 5.778275 25 C 6.092411 6.659681 6.901173 7.105726 6.848082 26 C 7.170065 7.726085 8.081652 8.394942 8.155436 27 C 8.378322 8.831532 9.054233 9.368250 9.219854 28 C 8.653514 9.007866 9.004675 9.229023 9.165630 29 C 7.795561 8.123124 7.972042 8.082819 8.033431 30 C 6.481388 6.907544 6.852150 6.937579 6.791339 31 C 10.020865 10.304028 10.217750 10.446431 10.450536 32 H 5.575811 6.209467 6.889978 6.476543 5.649856 33 H 5.543334 6.148799 6.025371 4.906049 3.891019 34 H 1.082944 2.109770 3.401564 3.835096 3.432907 35 H 3.302638 2.193089 1.088387 2.161703 3.331188 36 H 3.478503 4.385969 4.370368 3.695225 2.727878 37 H 5.536800 6.331504 7.160050 7.571302 7.140291 38 H 7.223319 7.854001 8.392988 8.769599 8.466633 39 H 9.243746 9.698608 9.993540 10.364998 10.216805 40 H 8.290516 8.529861 8.197568 8.226344 8.252831 41 H 5.926691 6.327098 6.120568 6.070887 5.926314 42 H 4.311572 5.250154 5.265741 4.247087 2.947446 43 H 4.673255 5.868693 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306093 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307783 7.332217 9.053352 9.470006 10.900777 33 H 5.003440 6.454750 8.788993 8.599180 9.773293 34 H 2.963988 3.065764 4.268609 4.684813 6.032759 35 H 4.862138 5.264395 6.675990 6.282034 6.995267 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038675 2.675805 2.146679 42 H 2.751548 4.143828 6.478746 6.199406 7.343643 43 H 3.082644 4.110007 6.087920 6.127009 7.400647 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922097 13.243362 13.627517 12.754997 11.378663 33 H 11.051239 12.174185 12.159952 11.019244 9.770186 34 H 6.964191 8.243491 8.690981 7.976430 6.645865 35 H 8.124415 8.980856 8.850470 7.836008 6.842571 36 H 6.262168 7.326728 7.310500 6.225607 4.935242 37 H 2.912488 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602023 9.716934 9.742164 8.658645 7.391386 43 H 8.490044 9.705121 9.958719 9.056263 7.743251 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450727 4.167569 0.000000 34 H 10.088230 5.542243 6.116196 0.000000 35 H 9.977819 7.926844 7.016535 4.185972 0.000000 36 H 8.629797 6.874846 4.862099 3.974844 5.106779 37 H 6.624620 9.746137 9.766717 4.959505 7.468587 38 H 4.587105 11.773281 11.261088 6.856897 8.499939 39 H 2.673357 14.056238 13.152386 9.028168 9.903476 40 H 2.673816 13.231941 11.204438 8.591810 7.996014 41 H 4.601124 10.751194 8.889209 6.242754 6.149350 42 H 11.050381 5.193886 2.567921 4.796738 6.233315 43 H 11.319854 4.805310 3.522059 4.759617 7.292437 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611057 2.251674 0.000000 39 H 8.325669 4.699119 2.460951 0.000000 40 H 6.548763 6.332371 4.958548 4.300514 0.000000 41 H 4.133205 4.785246 4.295367 4.958039 2.483773 42 H 2.487940 7.486298 8.829353 10.683409 8.927324 43 H 3.234448 6.967945 8.516919 10.571817 9.498273 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120478 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488787283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000012 -0.000011 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2099 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3120 1082. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000000226 -0.000000845 2 9 -0.000000285 0.000000605 0.000000367 3 9 -0.000000567 0.000001438 0.000000720 4 8 0.000000186 0.000000968 -0.000000845 5 1 0.000000120 0.000001258 -0.000000894 6 7 -0.000000544 0.000002799 -0.000000399 7 7 -0.000000067 0.000001956 -0.000000710 8 7 -0.000000309 0.000001856 -0.000000399 9 7 0.000000142 -0.000000596 -0.000000064 10 7 0.000000502 -0.000003639 0.000000885 11 6 -0.000000247 0.000002659 -0.000000646 12 6 -0.000000397 0.000002211 -0.000000218 13 6 -0.000000199 0.000001363 -0.000000381 14 6 0.000000005 0.000000776 -0.000000350 15 6 -0.000000213 0.000001041 0.000000223 16 6 -0.000000188 0.000000690 0.000000166 17 6 -0.000000372 0.000000845 0.000000463 18 6 -0.000000651 0.000000540 0.000000921 19 6 -0.000000639 0.000001044 0.000000958 20 6 -0.000000522 0.000000865 0.000000675 21 6 -0.000000034 0.000000336 -0.000000193 22 6 0.000000111 -0.000000152 -0.000000187 23 6 0.000000503 -0.000000940 -0.000000709 24 6 0.000000361 -0.000001037 -0.000000219 25 6 0.000000334 -0.000001576 0.000000024 26 6 0.000000602 -0.000002094 -0.000000277 27 6 0.000000580 -0.000002724 -0.000000033 28 6 0.000000444 -0.000002703 0.000000373 29 6 0.000000238 -0.000002094 0.000000610 30 6 0.000000142 -0.000001706 0.000000424 31 6 0.000000271 -0.000003081 0.000000941 32 1 -0.000000249 0.000002788 -0.000000902 33 1 -0.000000575 0.000002320 0.000000148 34 1 -0.000000027 0.000000625 -0.000000277 35 1 -0.000000636 0.000000448 0.000001217 36 1 -0.000000150 0.000000286 0.000000164 37 1 0.000000667 -0.000001186 -0.000000920 38 1 0.000000751 -0.000002017 -0.000000606 39 1 0.000000771 -0.000002953 -0.000000178 40 1 0.000000025 -0.000002221 0.000001101 41 1 -0.000000011 -0.000001311 0.000000668 42 1 -0.000000286 0.000001276 -0.000000063 43 1 0.000000046 0.000001262 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000067 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -4.27D-11 DEPred=-5.43D-12 R= 7.88D+00 Trust test= 7.88D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.08498486D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10518 0.89482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 0.00000 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0.00000 0.01732 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12512 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 -0.00000 0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.232838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606814 5.318286 7.278267 2 9 0 -1.117598 7.949365 3.830016 3 9 0 3.886678 9.618561 3.858083 4 8 0 3.104094 5.630776 4.900759 5 1 0 3.259506 5.388348 3.966188 6 7 0 5.281274 7.428687 0.957494 7 7 0 4.376854 6.028868 2.470990 8 7 0 4.959894 7.077846 3.090274 9 7 0 2.045523 7.545530 8.477218 10 7 0 -0.362050 9.394106 15.463725 11 6 0 4.592494 6.285978 1.193340 12 6 0 5.490420 7.901358 2.173730 13 6 0 4.932931 7.176730 4.541280 14 6 0 3.528682 6.933780 5.059552 15 6 0 2.414493 8.012839 4.918579 16 6 0 1.056026 7.523329 4.579223 17 6 0 0.112333 8.380435 4.146414 18 6 0 0.346996 9.811568 4.260688 19 6 0 1.636134 10.187595 4.203205 20 6 0 2.660888 9.352328 4.356307 21 6 0 3.059336 7.586280 6.291720 22 6 0 2.276060 6.926769 7.357078 23 6 0 0.975913 5.536123 8.857410 24 6 0 1.308877 6.770031 9.345529 25 6 0 0.949583 7.317672 10.667247 26 6 0 0.334609 6.521072 11.642166 27 6 0 -0.006409 7.050534 12.876473 28 6 0 0.270974 8.394678 13.152910 29 6 0 0.890089 9.199488 12.190661 30 6 0 1.225460 8.659658 10.957986 31 6 0 -0.079678 8.948463 14.433023 32 1 0 4.240198 5.626602 0.413508 33 1 0 6.002620 8.815467 2.436782 34 1 0 0.824401 6.471842 4.695377 35 1 0 -0.477027 10.448591 4.576560 36 1 0 3.686036 8.378507 6.689131 37 1 0 0.399294 4.753542 9.328241 38 1 0 0.125884 5.475458 11.443457 39 1 0 -0.481482 6.430890 13.628529 40 1 0 1.103172 10.239257 12.412130 41 1 0 1.704726 9.273128 10.204449 42 1 0 5.314104 8.155722 4.821085 43 1 0 5.575875 6.399916 4.964215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122053 0.000000 3 F 5.948764 5.275394 0.000000 4 O 2.827019 4.934068 4.195478 0.000000 5 H 3.702184 5.073104 4.277818 0.977930 0.000000 6 N 7.609705 7.033352 3.892796 4.849942 4.159659 7 N 5.593564 5.976977 3.879458 2.771674 1.973411 8 N 5.646102 6.184065 2.862963 2.969151 2.552047 9 N 2.567210 5.636036 5.387366 4.192601 5.145539 10 N 9.353633 11.747396 12.360946 11.736824 12.702563 11 C 6.846681 6.505694 4.324943 4.048405 3.204884 12 C 6.914546 6.812597 2.890988 4.276304 3.808556 13 C 4.691265 6.140990 2.742980 2.421537 2.515828 14 C 3.350536 4.912340 2.963061 1.379605 1.912135 15 C 3.671660 3.696575 2.422875 2.479937 2.917027 16 C 3.528515 2.338260 3.594806 2.807084 3.128782 17 C 4.628037 1.341141 3.982684 4.132831 4.346235 18 C 5.557202 2.407969 3.567729 5.048791 5.304179 19 C 5.759083 3.568190 2.346883 4.837983 5.071911 20 C 5.091406 4.064756 1.349692 3.787189 4.027861 21 C 2.868256 4.861954 3.276774 2.400160 3.206099 22 C 1.743937 5.000278 4.699234 2.898057 3.851238 23 C 1.714405 5.956612 7.080404 4.493684 5.400064 24 C 2.543601 6.139992 6.698600 4.927137 5.886536 25 C 3.989321 7.170775 7.764363 6.382783 7.345898 26 C 4.702002 8.073328 9.099647 7.342291 8.292088 27 C 6.078083 9.158659 10.152943 8.677727 9.634430 28 C 6.764621 9.436249 10.048135 9.152252 10.117569 29 C 6.301512 8.688729 8.864933 8.413097 9.369145 30 C 4.985031 7.536737 7.642656 7.028043 7.982734 31 C 8.198353 10.700432 11.314167 10.583360 11.548992 32 H 7.358986 6.765628 5.284487 4.628841 3.693245 33 H 7.415751 7.306760 2.672502 4.961340 4.648538 34 H 2.934992 2.589071 4.469949 2.438559 2.763224 35 H 6.161302 2.685850 4.499675 6.011727 6.319832 36 H 3.746358 5.606568 3.097229 3.329707 4.066619 37 H 2.445288 6.537945 8.108815 5.261946 6.110270 38 H 4.423422 8.101293 9.425856 7.190323 8.107818 39 H 6.776776 9.935858 11.167080 9.469451 10.413583 40 H 7.129247 9.155769 9.016923 9.036729 9.975722 41 H 4.920661 7.095862 6.719866 6.584381 7.511641 42 H 5.275679 6.510883 2.259384 3.356463 3.551138 43 H 4.719979 6.963460 3.799551 2.589460 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187184 6.618923 6.142592 0.000000 10 N 15.688872 14.233524 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818465 15.422446 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895380 12.339100 14 C 4.488138 2.870351 2.438683 3.775505 11.377074 15 C 4.924414 3.711832 3.270470 3.608105 10.991687 16 C 5.565842 4.207845 4.201857 4.021686 11.134771 17 C 6.147600 5.150054 5.129426 4.815615 11.372514 18 C 6.398149 5.809612 5.488345 5.079275 11.233212 19 C 5.606537 5.273246 4.685780 5.041358 11.463929 20 C 4.703056 4.188597 3.472972 4.541486 11.511500 21 C 5.780641 4.331209 3.757643 2.409539 9.954888 22 C 7.087870 5.393831 5.042955 1.300279 8.874971 23 C 9.193835 7.252280 7.176967 2.307883 7.766438 24 C 9.304456 7.564463 7.249337 1.377683 6.863678 25 C 10.632741 8.976962 8.576166 2.459519 5.388706 26 C 11.809127 10.034565 9.738486 3.740807 4.831560 27 C 13.044717 11.337146 10.974270 4.879436 3.508943 28 C 13.219849 11.685835 11.179296 5.072690 2.596043 29 C 12.190254 10.801962 10.192238 4.226141 3.509796 30 C 10.861618 9.427696 8.851498 2.840422 4.833351 31 C 14.582161 13.094845 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574514 16.182824 33 H 2.152160 3.226364 2.129239 7.332000 14.510172 34 H 5.895001 4.214742 4.477264 4.116584 11.220722 35 H 7.441470 6.894021 6.567425 5.477787 10.938716 36 H 6.024832 4.877576 4.033138 2.565616 9.716580 37 H 10.052837 8.029280 8.069305 3.351046 7.730372 38 H 11.846880 9.943951 9.783197 4.094971 5.635285 39 H 13.955647 12.176031 11.877792 5.845014 3.487529 40 H 12.512574 11.281429 10.571935 4.860836 3.489038 41 H 10.084633 8.801811 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941990 12.125102 43 H 4.147165 2.791326 2.085827 5.110479 12.428348 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061888 3.621130 1.516426 0.000000 15 C 4.647918 4.124069 2.680292 1.557452 0.000000 16 C 5.049935 5.058967 3.892552 2.586949 1.483312 17 C 5.760142 5.748461 4.984274 3.820742 2.455872 18 C 6.313688 5.870187 5.296405 4.363825 2.818295 19 C 5.746474 4.919468 4.477552 3.860359 2.418091 20 C 4.810193 3.856838 3.151130 2.664017 1.473462 21 C 5.480405 4.792419 2.596561 1.471149 1.575846 22 C 6.615749 6.176489 3.879454 2.616818 2.673011 23 C 8.507638 8.405158 6.081000 4.784747 4.870115 24 C 8.801967 8.378538 6.031582 4.829488 4.729148 25 C 10.202456 9.648819 7.308516 6.184284 5.972973 26 C 11.285513 10.869170 8.485107 7.328250 7.194297 27 C 12.578952 12.061829 9.689606 8.579904 8.373463 28 C 12.890053 12.166691 9.868000 8.845865 8.517317 29 C 11.964005 11.098968 8.885334 7.933998 7.524302 30 C 10.598093 9.794286 7.557681 6.563156 6.189233 31 C 14.290109 13.506024 11.229955 10.244080 9.880331 32 H 1.080290 3.136232 4.463325 4.878595 5.415070 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147556 5.493082 4.171406 2.767516 2.225508 35 H 7.380620 6.918988 6.322496 5.350969 3.796149 36 H 5.950131 4.885930 2.759036 2.183466 2.210291 37 H 9.279434 9.328201 7.024294 5.724353 5.842017 38 H 11.210372 10.981396 8.581496 7.379700 7.365464 39 H 13.431312 13.001473 10.604256 9.474264 9.314100 40 H 12.396170 11.381500 9.273425 8.418413 7.926526 41 H 9.922819 8.983633 6.847458 5.938799 5.480193 42 H 4.144538 2.665384 1.087203 2.176636 2.904766 43 H 3.898656 3.169927 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730663 4.053860 3.626877 2.650190 22 C 3.092061 4.135604 4.650912 4.581420 3.877635 23 C 4.717869 5.570401 6.309105 6.613146 6.136977 24 C 4.832087 5.572783 6.002646 6.183068 5.778281 25 C 6.092427 6.659708 6.901205 7.105748 6.848091 26 C 7.170085 7.726120 8.081691 8.394968 8.155448 27 C 8.378345 8.831572 9.054278 9.368280 9.219868 28 C 8.653535 9.007904 9.004719 9.229054 9.165643 29 C 7.795578 8.123156 7.972080 8.082846 8.033443 30 C 6.481402 6.907570 6.852181 6.937601 6.791348 31 C 10.020889 10.304069 10.217798 10.446465 10.450551 32 H 5.575814 6.209464 6.889974 6.476543 5.649859 33 H 5.543326 6.148787 6.025358 4.906036 3.891011 34 H 1.082944 2.109770 3.401564 3.835096 3.432907 35 H 3.302638 2.193089 1.088387 2.161703 3.331188 36 H 3.478504 4.385974 4.370376 3.695230 2.727879 37 H 5.536803 6.331511 7.160059 7.571307 7.140292 38 H 7.223340 7.854037 8.393026 8.769625 8.466643 39 H 9.243770 9.698651 9.993588 10.365031 10.216819 40 H 8.290532 8.529891 8.197605 8.226370 8.252842 41 H 5.926700 6.327116 6.120591 6.070904 5.926321 42 H 4.311571 5.250152 5.265741 4.247087 2.947446 43 H 4.673254 5.868692 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421893 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307785 7.332218 9.053354 9.470009 10.900781 33 H 5.003436 6.454746 8.788990 8.599176 9.773287 34 H 2.963987 3.065766 4.268611 4.684821 6.032771 35 H 4.862145 5.264408 6.676005 6.282063 6.995309 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751547 4.143827 6.478744 6.199402 7.343636 43 H 3.082644 4.110005 6.087918 6.127003 7.400637 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922100 13.243366 13.627522 12.755002 11.378668 33 H 11.051231 12.174177 12.159944 11.019238 9.770182 34 H 6.964208 8.243510 8.690998 7.976444 6.645875 35 H 8.124466 8.980915 8.850528 7.836058 6.842612 36 H 6.262163 7.326723 7.310496 6.225606 4.935241 37 H 2.912490 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716923 9.742155 8.658638 7.391381 43 H 8.490028 9.705103 9.958703 9.056253 7.743244 31 32 33 34 35 31 C 0.000000 32 H 15.041373 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088249 5.542247 6.116191 0.000000 35 H 9.977882 7.926839 7.016521 4.185972 0.000000 36 H 8.629793 6.874847 4.862095 3.974843 5.106789 37 H 6.624620 9.746139 9.766714 4.959505 7.468600 38 H 4.587105 11.773283 11.261078 6.856915 8.499989 39 H 2.673357 14.056241 13.152376 9.028189 9.903539 40 H 2.673816 13.231948 11.204434 8.591822 7.996062 41 H 4.601125 10.751199 8.889207 6.242759 6.149381 42 H 11.050371 5.193886 2.567921 4.796737 6.233317 43 H 11.319837 4.805308 3.522062 4.759616 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611050 2.251678 0.000000 39 H 8.325663 4.699121 2.460952 0.000000 40 H 6.548763 6.332369 4.958548 4.300514 0.000000 41 H 4.133207 4.785243 4.295367 4.958039 2.483773 42 H 2.487938 7.486298 8.829341 10.683396 8.927320 43 H 3.234447 6.967945 8.516900 10.571796 9.498266 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120477 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267952 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5482951487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000027 0.000017 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1741 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2020 750. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000000223 -0.000000790 2 9 -0.000000270 0.000000631 0.000000418 3 9 -0.000000544 0.000001434 0.000000635 4 8 0.000000115 0.000000935 -0.000000796 5 1 0.000000120 0.000001244 -0.000000962 6 7 -0.000000512 0.000002684 -0.000000324 7 7 -0.000000107 0.000002070 -0.000000724 8 7 -0.000000245 0.000001842 -0.000000404 9 7 0.000000116 -0.000000595 -0.000000032 10 7 0.000000418 -0.000003625 0.000000862 11 6 -0.000000280 0.000002580 -0.000000779 12 6 -0.000000437 0.000002319 -0.000000126 13 6 -0.000000142 0.000001329 -0.000000372 14 6 -0.000000005 0.000000967 -0.000000362 15 6 -0.000000199 0.000000804 0.000000116 16 6 -0.000000156 0.000000671 0.000000084 17 6 -0.000000433 0.000000905 0.000000428 18 6 -0.000000583 0.000000572 0.000000997 19 6 -0.000000705 0.000000924 0.000001027 20 6 -0.000000544 0.000001035 0.000000623 21 6 -0.000000025 0.000000345 -0.000000073 22 6 0.000000137 -0.000000136 -0.000000253 23 6 0.000000472 -0.000000943 -0.000000628 24 6 0.000000348 -0.000001069 -0.000000256 25 6 0.000000366 -0.000001613 0.000000007 26 6 0.000000554 -0.000002081 -0.000000211 27 6 0.000000588 -0.000002674 -0.000000076 28 6 0.000000402 -0.000002652 0.000000468 29 6 0.000000218 -0.000002180 0.000000661 30 6 0.000000190 -0.000001644 0.000000473 31 6 0.000000405 -0.000003144 0.000000783 32 1 -0.000000252 0.000002783 -0.000000917 33 1 -0.000000572 0.000002310 0.000000129 34 1 -0.000000022 0.000000584 -0.000000293 35 1 -0.000000622 0.000000441 0.000001280 36 1 -0.000000154 0.000000321 0.000000158 37 1 0.000000662 -0.000001194 -0.000000925 38 1 0.000000714 -0.000002025 -0.000000626 39 1 0.000000740 -0.000002953 -0.000000209 40 1 0.000000042 -0.000002219 0.000001090 41 1 0.000000007 -0.000001316 0.000000686 42 1 -0.000000252 0.000001274 -0.000000064 43 1 0.000000012 0.000001282 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003625 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000029 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.32D-11 DEPred=-2.23D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.30409717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74913 0.25087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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-0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.510630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606836 5.318274 7.278278 2 9 0 -1.117585 7.949357 3.830008 3 9 0 3.886693 9.618562 3.858111 4 8 0 3.104097 5.630772 4.900761 5 1 0 3.259503 5.388348 3.966187 6 7 0 5.281246 7.428707 0.957490 7 7 0 4.376833 6.028880 2.470982 8 7 0 4.959886 7.077848 3.090270 9 7 0 2.045530 7.545525 8.477221 10 7 0 -0.362075 9.394120 15.463712 11 6 0 4.592461 6.286000 1.193333 12 6 0 5.490407 7.901366 2.173728 13 6 0 4.932936 7.176722 4.541276 14 6 0 3.528688 6.933775 5.059555 15 6 0 2.414500 8.012837 4.918588 16 6 0 1.056035 7.523326 4.579231 17 6 0 0.112344 8.380430 4.146411 18 6 0 0.347006 9.811562 4.260678 19 6 0 1.636143 10.187592 4.203203 20 6 0 2.660897 9.352325 4.356318 21 6 0 3.059347 7.586273 6.291726 22 6 0 2.276072 6.926761 7.357084 23 6 0 0.975931 5.536114 8.857420 24 6 0 1.308886 6.770026 9.345534 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334604 6.521074 11.642166 27 6 0 -0.006420 7.050540 12.876470 28 6 0 0.270964 8.394684 13.152905 29 6 0 0.890086 9.199490 12.190658 30 6 0 1.225464 8.659657 10.957986 31 6 0 -0.079697 8.948474 14.433014 32 1 0 4.240152 5.626634 0.413498 33 1 0 6.002616 8.815470 2.436782 34 1 0 0.824408 6.471840 4.695391 35 1 0 -0.477020 10.448586 4.576539 36 1 0 3.686049 8.378498 6.689136 37 1 0 0.399315 4.753530 9.328252 38 1 0 0.125877 5.475460 11.443458 39 1 0 -0.481500 6.430898 13.628524 40 1 0 1.103170 10.239260 12.412125 41 1 0 1.704735 9.273124 10.204450 42 1 0 5.314117 8.155709 4.821086 43 1 0 5.575877 6.399900 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948761 5.275399 0.000000 4 O 2.827019 4.934060 4.195478 0.000000 5 H 3.702183 5.073087 4.277822 0.977930 0.000000 6 N 7.609703 7.033312 3.892794 4.849942 4.159660 7 N 5.593562 5.976941 3.879456 2.771673 1.973410 8 N 5.646101 6.184044 2.862961 2.969151 2.552048 9 N 2.567209 5.636042 5.387350 4.192602 5.145539 10 N 9.353634 11.747392 12.360922 11.736826 12.702563 11 C 6.846679 6.505647 4.324942 4.048404 3.204884 12 C 6.914544 6.812572 2.890987 4.276304 3.808557 13 C 4.691263 6.140983 2.742977 2.421536 2.515827 14 C 3.350536 4.912337 2.963058 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479938 2.917026 16 C 3.528525 2.338260 3.594809 2.807080 3.128774 17 C 4.628055 1.341141 3.982687 4.132826 4.346222 18 C 5.557221 2.407968 3.567730 5.048788 5.304167 19 C 5.759097 3.568192 2.346883 4.837983 5.071905 20 C 5.091410 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861959 3.276763 2.400160 3.206098 22 C 1.743937 5.000288 4.699223 2.898057 3.851238 23 C 1.714405 5.956628 7.080395 4.493685 5.400064 24 C 2.543601 6.140002 6.698586 4.927138 5.886536 25 C 3.989322 7.170781 7.764345 6.382784 7.345899 26 C 4.702002 8.073330 9.099631 7.342294 8.292090 27 C 6.078083 9.158659 10.152924 8.677730 9.634431 28 C 6.764621 9.436249 10.048113 9.152253 10.117569 29 C 6.301512 8.688731 8.864909 8.413097 9.369144 30 C 4.985031 7.536742 7.642634 7.028043 7.982733 31 C 8.198353 10.700429 11.314143 10.583362 11.548992 32 H 7.358984 6.765570 5.284485 4.628841 3.693245 33 H 7.415750 7.306743 2.672502 4.961341 4.648539 34 H 2.934997 2.589070 4.469954 2.438556 2.763219 35 H 6.161327 2.685848 4.499675 6.011726 6.319822 36 H 3.746357 5.606574 3.097211 3.329707 4.066619 37 H 2.445288 6.537965 8.108808 5.261946 6.110270 38 H 4.423423 8.101295 9.425842 7.190327 8.107821 39 H 6.776777 9.935856 11.167062 9.469454 10.413585 40 H 7.129247 9.155771 9.016897 9.036729 9.975720 41 H 4.920661 7.095869 6.719843 6.584380 7.511638 42 H 5.275676 6.510884 2.259380 3.356463 3.551138 43 H 4.719974 6.963451 3.799548 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618920 6.142592 0.000000 10 N 15.688863 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192206 14.598067 13 C 3.609480 2.431648 1.454621 4.895385 12.339109 14 C 4.488135 2.870348 2.438682 3.775505 11.377075 15 C 4.924403 3.711821 3.270465 3.608100 10.991677 16 C 5.565822 4.207824 4.201846 4.021682 11.134759 17 C 6.147564 5.150021 5.129407 4.815620 11.372509 18 C 6.398107 5.809579 5.488325 5.079285 11.233211 19 C 5.606503 5.273221 4.685765 5.041363 11.463923 20 C 4.703038 4.188582 3.472963 4.541481 11.511486 21 C 5.780635 4.331204 3.757641 2.409539 9.954887 22 C 7.087865 5.393828 5.042954 1.300279 8.874970 23 C 9.193832 7.252278 7.176967 2.307883 7.766439 24 C 9.304450 7.564461 7.249337 1.377683 6.863679 25 C 10.632734 8.976960 8.576167 2.459519 5.388707 26 C 11.809123 10.034565 9.738489 3.740808 4.831560 27 C 13.044712 11.337146 10.974272 4.879436 3.508943 28 C 13.219841 11.685833 11.179297 5.072689 2.596043 29 C 12.190243 10.801957 10.192237 4.226141 3.509797 30 C 10.861608 9.427691 8.851496 2.840421 4.833351 31 C 14.582152 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182812 33 H 2.152160 3.226364 2.129239 7.331998 14.510171 34 H 5.894990 4.214729 4.477259 4.116574 11.220704 35 H 7.441426 6.893988 6.567406 5.477805 10.938723 36 H 6.024826 4.877572 4.033136 2.565619 9.716583 37 H 10.052834 8.029279 8.069305 3.351046 7.730373 38 H 11.846878 9.943954 9.783202 4.094972 5.635285 39 H 13.955643 12.176032 11.877795 5.845014 3.487529 40 H 12.512562 11.281423 10.571933 4.860835 3.489038 41 H 10.084621 8.801805 8.125688 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125111 43 H 4.147167 2.791327 2.085828 5.110491 12.428370 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647904 4.124062 2.680293 1.557454 0.000000 16 C 5.049910 5.058954 3.892549 2.586948 1.483311 17 C 5.760101 5.748438 4.984269 3.820740 2.455871 18 C 6.313643 5.870161 5.296402 4.363825 2.818296 19 C 5.746439 4.919446 4.477552 3.860362 2.418094 20 C 4.810173 3.856826 3.151130 2.664018 1.473462 21 C 5.480398 4.792415 2.596563 1.471149 1.575846 22 C 6.615744 6.176487 3.879456 2.616818 2.673011 23 C 8.507635 8.405156 6.081001 4.784747 4.870116 24 C 8.801962 8.378535 6.031586 4.829488 4.729145 25 C 10.202450 9.648817 7.308522 6.184285 5.972967 26 C 11.285510 10.869169 8.485115 7.328251 7.194291 27 C 12.578948 12.061828 9.689614 8.579906 8.373455 28 C 12.890045 12.166688 9.868008 8.845866 8.517308 29 C 11.963995 11.098963 8.885340 7.933998 7.524293 30 C 10.598084 9.794281 7.557686 6.563155 6.189225 31 C 14.290101 13.506021 11.229963 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878590 5.415054 33 H 3.151653 1.080343 2.873780 4.066944 4.436007 34 H 5.147541 5.493076 4.171404 2.767514 2.225507 35 H 7.380573 6.918961 6.322497 5.350972 3.796151 36 H 5.950125 4.885926 2.759039 2.183465 2.210291 37 H 9.279432 9.328199 7.024294 5.724353 5.842019 38 H 11.210371 10.981398 8.581504 7.379703 7.365460 39 H 13.431309 13.001473 10.604265 9.474266 9.314093 40 H 12.396158 11.381493 9.273431 8.418412 7.926515 41 H 9.922808 8.983626 6.847461 5.938797 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730669 4.053870 3.626885 2.650190 22 C 3.092063 4.135613 4.650925 4.581429 3.877635 23 C 4.717873 5.570415 6.309123 6.613158 6.136978 24 C 4.832085 5.572791 6.002659 6.183076 5.778277 25 C 6.092421 6.659712 6.901214 7.105751 6.848085 26 C 7.170079 7.726121 8.081697 8.394970 8.155440 27 C 8.378336 8.831571 9.054282 9.368280 9.219858 28 C 8.653525 9.007902 9.004723 9.229052 9.165632 29 C 7.795569 8.123156 7.972086 8.082845 8.033431 30 C 6.481395 6.907573 6.852190 6.937603 6.791339 31 C 10.020877 10.304065 10.217799 10.446461 10.450539 32 H 5.575785 6.209415 6.889921 6.476501 5.649836 33 H 5.543320 6.148772 6.025340 4.906022 3.891005 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385980 4.370388 3.695239 2.727877 37 H 5.536809 6.331527 7.160078 7.571321 7.140294 38 H 7.223334 7.854039 8.393033 8.769628 8.466638 39 H 9.243761 9.698649 9.993590 10.365029 10.216810 40 H 8.290522 8.529890 8.197609 8.226368 8.252830 41 H 5.926694 6.327120 6.120602 6.070908 5.926312 42 H 4.311574 5.250155 5.265748 4.247095 2.947453 43 H 4.673250 5.868686 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022625 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332212 9.053350 9.470002 10.900772 33 H 5.003434 6.454745 8.788989 8.599175 9.773286 34 H 2.963984 3.065761 4.268609 4.684812 6.032759 35 H 4.862160 5.264428 6.676031 6.282085 6.995327 36 H 1.085500 2.131134 4.486128 3.910824 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951565 6.156443 5.896753 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199405 7.343641 43 H 3.082649 4.110011 6.087921 6.127013 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922094 13.243359 13.627511 12.754989 11.378656 33 H 11.051231 12.174177 12.159943 11.019235 9.770178 34 H 6.964195 8.243495 8.690982 7.976429 6.645862 35 H 8.124480 8.980927 8.850540 7.836073 6.842631 36 H 6.262166 7.326726 7.310499 6.225607 4.935242 37 H 2.912490 4.246260 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602018 9.716930 9.742162 8.658644 7.391386 43 H 8.490044 9.705121 9.958722 9.056270 7.743259 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088232 5.542228 6.116189 0.000000 35 H 9.977891 7.926781 7.016503 4.185971 0.000000 36 H 8.629796 6.874839 4.862092 3.974840 5.106807 37 H 6.624621 9.746136 9.766713 4.959505 7.468628 38 H 4.587105 11.773280 11.261081 6.856903 8.500003 39 H 2.673357 14.056235 13.152378 9.028174 9.903549 40 H 2.673816 13.231932 11.204429 8.591807 7.996076 41 H 4.601125 10.751185 8.889202 6.242748 6.149403 42 H 11.050378 5.193886 2.567922 4.796739 6.233327 43 H 11.319857 4.805309 3.522064 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611054 2.251676 0.000000 39 H 8.325666 4.699121 2.460952 0.000000 40 H 6.548764 6.332370 4.958548 4.300514 0.000000 41 H 4.133207 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829347 10.683403 8.927325 43 H 3.234455 6.967945 8.516916 10.571815 9.498283 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120490 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489434717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000025 -0.000011 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2008 1925. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000000193 -0.000000828 2 9 -0.000000410 0.000000618 0.000000410 3 9 -0.000000690 0.000001425 0.000000614 4 8 0.000000180 0.000000921 -0.000000824 5 1 0.000000087 0.000001310 -0.000000892 6 7 -0.000000450 0.000002726 -0.000000270 7 7 -0.000000198 0.000001921 -0.000000859 8 7 -0.000000204 0.000001955 -0.000000399 9 7 0.000000190 -0.000000631 -0.000000045 10 7 0.000000434 -0.000003621 0.000000919 11 6 -0.000000199 0.000002558 -0.000000664 12 6 -0.000000469 0.000002347 -0.000000317 13 6 -0.000000214 0.000001340 -0.000000298 14 6 -0.000000159 0.000000964 -0.000000309 15 6 -0.000000272 0.000000739 0.000000112 16 6 -0.000000186 0.000000764 0.000000038 17 6 -0.000000198 0.000000508 0.000000517 18 6 -0.000000679 0.000000797 0.000001004 19 6 -0.000000628 0.000001092 0.000000997 20 6 -0.000000312 0.000000839 0.000000659 21 6 -0.000000063 0.000000378 -0.000000091 22 6 0.000000197 -0.000000138 -0.000000301 23 6 0.000000502 -0.000000928 -0.000000722 24 6 0.000000307 -0.000001038 -0.000000160 25 6 0.000000355 -0.000001598 0.000000005 26 6 0.000000580 -0.000002070 -0.000000273 27 6 0.000000601 -0.000002482 0.000000042 28 6 0.000000385 -0.000002645 0.000000462 29 6 0.000000142 -0.000002216 0.000000782 30 6 0.000000151 -0.000001687 0.000000499 31 6 0.000000458 -0.000003245 0.000000595 32 1 -0.000000195 0.000002762 -0.000000884 33 1 -0.000000578 0.000002285 0.000000160 34 1 0.000000012 0.000000678 -0.000000334 35 1 -0.000000658 0.000000457 0.000001322 36 1 -0.000000168 0.000000311 0.000000171 37 1 0.000000642 -0.000001201 -0.000000897 38 1 0.000000729 -0.000002043 -0.000000625 39 1 0.000000768 -0.000002953 -0.000000218 40 1 0.000000036 -0.000002264 0.000001078 41 1 0.000000007 -0.000001308 0.000000653 42 1 -0.000000279 0.000001290 -0.000000059 43 1 0.000000067 0.000001274 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003621 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000050 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -9.55D-12 DEPred=-4.51D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.51416422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42855 0.57145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 0.00000 2.78007 R23 2.80305 -0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 -0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 -0.00000 0.00000 -0.00000 2.51499 R32 2.79236 -0.00000 -0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 -0.00000 0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 -0.00000 0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 -0.00000 0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 -0.00000 0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 -0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 -0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 0.00000 -0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 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0.00000 0.01732 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 -0.00000 0.00000 -3.12512 D93 3.13501 0.00000 0.00000 -0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.004178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606823 5.318281 7.278271 2 9 0 -1.117594 7.949362 3.830015 3 9 0 3.886683 9.618561 3.858093 4 8 0 3.104095 5.630775 4.900759 5 1 0 3.259505 5.388348 3.966187 6 7 0 5.281264 7.428694 0.957492 7 7 0 4.376847 6.028872 2.470986 8 7 0 4.959891 7.077847 3.090272 9 7 0 2.045526 7.545528 8.477219 10 7 0 -0.362061 9.394112 15.463719 11 6 0 4.592483 6.285986 1.193337 12 6 0 5.490415 7.901361 2.173729 13 6 0 4.932933 7.176727 4.541278 14 6 0 3.528684 6.933778 5.059552 15 6 0 2.414496 8.012838 4.918582 16 6 0 1.056029 7.523327 4.579226 17 6 0 0.112337 8.380433 4.146415 18 6 0 0.346999 9.811565 4.260688 19 6 0 1.636137 10.187594 4.203207 20 6 0 2.660891 9.352327 4.356312 21 6 0 3.059340 7.586277 6.291722 22 6 0 2.276065 6.926765 7.357080 23 6 0 0.975921 5.536119 8.857414 24 6 0 1.308881 6.770029 9.345531 25 6 0 0.949585 7.317671 10.667248 26 6 0 0.334606 6.521073 11.642165 27 6 0 -0.006415 7.050537 12.876471 28 6 0 0.270970 8.394680 13.152908 29 6 0 0.890089 9.199489 12.190660 30 6 0 1.225463 8.659657 10.957986 31 6 0 -0.079686 8.948468 14.433019 32 1 0 4.240183 5.626613 0.413504 33 1 0 6.002618 8.815469 2.436781 34 1 0 0.824404 6.471841 4.695382 35 1 0 -0.477025 10.448589 4.576556 36 1 0 3.686041 8.378503 6.689133 37 1 0 0.399303 4.753537 9.328245 38 1 0 0.125879 5.475460 11.443456 39 1 0 -0.481491 6.430894 13.628526 40 1 0 1.103173 10.239258 12.412128 41 1 0 1.704732 9.273126 10.204450 42 1 0 5.314109 8.155718 4.821085 43 1 0 5.575876 6.399910 4.964210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122061 0.000000 3 F 5.948763 5.275395 0.000000 4 O 2.827019 4.934065 4.195478 0.000000 5 H 3.702184 5.073099 4.277819 0.977930 0.000000 6 N 7.609705 7.033340 3.892796 4.849942 4.159660 7 N 5.593564 5.976966 3.879458 2.771674 1.973411 8 N 5.646102 6.184059 2.862963 2.969151 2.552047 9 N 2.567209 5.636037 5.387360 4.192602 5.145539 10 N 9.353634 11.747391 12.360936 11.736825 12.702563 11 C 6.846681 6.505680 4.324944 4.048405 3.204884 12 C 6.914545 6.812589 2.890989 4.276304 3.808556 13 C 4.691264 6.140988 2.742979 2.421537 2.515828 14 C 3.350536 4.912339 2.963060 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479937 2.917026 16 C 3.528519 2.338260 3.594807 2.807083 3.128779 17 C 4.628044 1.341141 3.982685 4.132829 4.346231 18 C 5.557209 2.407968 3.567729 5.048790 5.304175 19 C 5.759087 3.568191 2.346883 4.837983 5.071909 20 C 5.091407 4.064756 1.349692 3.787189 4.027861 21 C 2.868256 4.861956 3.276770 2.400160 3.206099 22 C 1.743937 5.000281 4.699230 2.898057 3.851238 23 C 1.714405 5.956617 7.080401 4.493685 5.400064 24 C 2.543601 6.139994 6.698595 4.927138 5.886537 25 C 3.989322 7.170775 7.764356 6.382783 7.345899 26 C 4.702002 8.073326 9.099641 7.342293 8.292089 27 C 6.078083 9.158656 10.152935 8.677729 9.634431 28 C 6.764621 9.436246 10.048126 9.152253 10.117569 29 C 6.301512 8.688728 8.864923 8.413097 9.369145 30 C 4.985031 7.536737 7.642648 7.028043 7.982734 31 C 8.198353 10.700428 11.314157 10.583361 11.548992 32 H 7.358986 6.765610 5.284487 4.628841 3.693245 33 H 7.415751 7.306755 2.672502 4.961340 4.648538 34 H 2.934995 2.589070 4.469950 2.438558 2.763223 35 H 6.161310 2.685849 4.499675 6.011727 6.319829 36 H 3.746357 5.606570 3.097222 3.329707 4.066619 37 H 2.445288 6.537952 8.108813 5.261946 6.110271 38 H 4.423423 8.101290 9.425851 7.190325 8.107820 39 H 6.776777 9.935854 11.167073 9.469452 10.413584 40 H 7.129247 9.155768 9.016912 9.036729 9.975721 41 H 4.920661 7.095864 6.719857 6.584381 7.511640 42 H 5.275678 6.510883 2.259383 3.356463 3.551138 43 H 4.719977 6.963457 3.799550 2.589458 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187182 6.618922 6.142592 0.000000 10 N 15.688869 14.233523 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895382 12.339103 14 C 4.488138 2.870350 2.438683 3.775505 11.377074 15 C 4.924411 3.711828 3.270468 3.608103 10.991683 16 C 5.565835 4.207838 4.201853 4.021684 11.134765 17 C 6.147589 5.150044 5.129420 4.815615 11.372509 18 C 6.398136 5.809602 5.488339 5.079277 11.233207 19 C 5.606527 5.273239 4.685776 5.041358 11.463923 20 C 4.703051 4.188593 3.472969 4.541483 11.511493 21 C 5.780639 4.331207 3.757642 2.409539 9.954887 22 C 7.087869 5.393831 5.042955 1.300279 8.874971 23 C 9.193834 7.252280 7.176968 2.307883 7.766439 24 C 9.304454 7.564463 7.249337 1.377683 6.863678 25 C 10.632739 8.976961 8.576166 2.459519 5.388706 26 C 11.809126 10.034565 9.738487 3.740808 4.831560 27 C 13.044716 11.337147 10.974271 4.879436 3.508943 28 C 13.219847 11.685834 11.179296 5.072689 2.596043 29 C 12.190250 10.801960 10.192238 4.226141 3.509797 30 C 10.861615 9.427694 8.851497 2.840421 4.833351 31 C 14.582158 13.094845 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182820 33 H 2.152160 3.226364 2.129239 7.331999 14.510171 34 H 5.894998 4.214737 4.477262 4.116580 11.220715 35 H 7.441457 6.894011 6.567419 5.477791 10.938713 36 H 6.024830 4.877575 4.033137 2.565617 9.716581 37 H 10.052837 8.029280 8.069305 3.351046 7.730372 38 H 11.846880 9.943953 9.783200 4.094971 5.635285 39 H 13.955646 12.176032 11.877794 5.845014 3.487529 40 H 12.512570 11.281427 10.571934 4.860836 3.489038 41 H 10.084629 8.801809 8.125690 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125105 43 H 4.147165 2.791326 2.085828 5.110484 12.428356 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621130 1.516426 0.000000 15 C 4.647914 4.124067 2.680292 1.557452 0.000000 16 C 5.049927 5.058963 3.892551 2.586949 1.483312 17 C 5.760130 5.748454 4.984273 3.820741 2.455872 18 C 6.313675 5.870179 5.296404 4.363824 2.818295 19 C 5.746464 4.919461 4.477552 3.860360 2.418092 20 C 4.810187 3.856835 3.151130 2.664017 1.473462 21 C 5.480403 4.792418 2.596562 1.471149 1.575846 22 C 6.615748 6.176489 3.879455 2.616818 2.673011 23 C 8.507638 8.405157 6.081001 4.784747 4.870116 24 C 8.801966 8.378537 6.031584 4.829488 4.729147 25 C 10.202454 9.648818 7.308518 6.184285 5.972971 26 C 11.285513 10.869170 8.485110 7.328251 7.194295 27 C 12.578951 12.061829 9.689609 8.579905 8.373459 28 C 12.890051 12.166690 9.868003 8.845866 8.517313 29 C 11.964002 11.098966 8.885336 7.933998 7.524299 30 C 10.598090 9.794284 7.557682 6.563155 6.189230 31 C 14.290107 13.506023 11.229958 10.244080 9.880326 32 H 1.080290 3.136232 4.463325 4.878594 5.415065 33 H 3.151653 1.080343 2.873779 4.066944 4.436009 34 H 5.147551 5.493080 4.171406 2.767515 2.225507 35 H 7.380606 6.918980 6.322496 5.350970 3.796150 36 H 5.950129 4.885929 2.759037 2.183466 2.210291 37 H 9.279434 9.328200 7.024294 5.724353 5.842018 38 H 11.210372 10.981397 8.581500 7.379702 7.365462 39 H 13.431312 13.001473 10.604260 9.474265 9.314097 40 H 12.396166 11.381497 9.273426 8.418412 7.926522 41 H 9.922815 8.983630 6.847458 5.938797 5.480190 42 H 4.144538 2.665384 1.087203 2.176636 2.904768 43 H 3.898656 3.169928 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730665 4.053863 3.626880 2.650190 22 C 3.092062 4.135606 4.650915 4.581422 3.877635 23 C 4.717871 5.570405 6.309111 6.613150 6.136977 24 C 4.832086 5.572785 6.002649 6.183069 5.778279 25 C 6.092424 6.659708 6.901205 7.105747 6.848088 26 C 7.170082 7.726118 8.081690 8.394967 8.155444 27 C 8.378340 8.831569 9.054275 9.368277 9.219863 28 C 8.653531 9.007901 9.004717 9.229050 9.165638 29 C 7.795574 8.123154 7.972079 8.082843 8.033437 30 C 6.481399 6.907570 6.852182 6.937599 6.791344 31 C 10.020884 10.304065 10.217794 10.446461 10.450545 32 H 5.575805 6.209450 6.889959 6.476531 5.649853 33 H 5.543324 6.148782 6.025353 4.906032 3.891010 34 H 1.082944 2.109770 3.401564 3.835097 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385975 4.370379 3.695233 2.727878 37 H 5.536805 6.331516 7.160065 7.571311 7.140292 38 H 7.223337 7.854035 8.393025 8.769624 8.466640 39 H 9.243766 9.698648 9.993584 10.365027 10.216814 40 H 8.290528 8.529889 8.197604 8.226367 8.252837 41 H 5.926698 6.327117 6.120593 6.070904 5.926317 42 H 4.311572 5.250153 5.265744 4.247090 2.947448 43 H 4.673253 5.868690 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307782 7.332217 9.053354 9.470007 10.900779 33 H 5.003435 6.454745 8.788990 8.599175 9.773286 34 H 2.963986 3.065765 4.268611 4.684818 6.032767 35 H 4.862150 5.264414 6.676013 6.282068 6.995312 36 H 1.085500 2.131133 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751548 4.143828 6.478744 6.199403 7.343638 43 H 3.082646 4.110007 6.087919 6.127007 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922098 13.243364 13.627518 12.754998 11.378664 33 H 11.051231 12.174177 12.159943 11.019237 9.770180 34 H 6.964203 8.243504 8.690992 7.976439 6.645871 35 H 8.124466 8.980914 8.850528 7.836059 6.842615 36 H 6.262164 7.326724 7.310497 6.225606 4.935241 37 H 2.912490 4.246260 5.282276 5.310441 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716925 9.742157 8.658640 7.391383 43 H 8.490035 9.705110 9.958710 9.056259 7.743249 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088242 5.542241 6.116190 0.000000 35 H 9.977880 7.926822 7.016516 4.185972 0.000000 36 H 8.629794 6.874844 4.862094 3.974842 5.106794 37 H 6.624620 9.746139 9.766714 4.959506 7.468609 38 H 4.587105 11.773283 11.261080 6.856910 8.499989 39 H 2.673357 14.056240 13.152377 9.028183 9.903537 40 H 2.673816 13.231943 11.204431 8.591817 7.996064 41 H 4.601125 10.751194 8.889204 6.242756 6.149387 42 H 11.050373 5.193886 2.567921 4.796738 6.233320 43 H 11.319844 4.805308 3.522063 4.759614 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611052 2.251677 0.000000 39 H 8.325664 4.699121 2.460952 0.000000 40 H 6.548763 6.332370 4.958548 4.300514 0.000000 41 H 4.133206 4.785244 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829344 10.683399 8.927321 43 H 3.234450 6.967945 8.516907 10.571804 9.498271 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120480 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267954 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485130077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000015 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 448. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 448. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3334 326. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000000270 -0.000000808 2 9 -0.000000274 0.000000626 0.000000413 3 9 -0.000000518 0.000001430 0.000000639 4 8 0.000000125 0.000000893 -0.000000819 5 1 0.000000106 0.000001285 -0.000000922 6 7 -0.000000533 0.000002782 -0.000000360 7 7 -0.000000109 0.000002047 -0.000000740 8 7 -0.000000219 0.000001842 -0.000000452 9 7 0.000000094 -0.000000594 0.000000040 10 7 0.000000417 -0.000003611 0.000000874 11 6 -0.000000329 0.000002555 -0.000000692 12 6 -0.000000396 0.000002280 -0.000000101 13 6 -0.000000096 0.000001343 -0.000000412 14 6 0.000000005 0.000000887 -0.000000379 15 6 -0.000000221 0.000000808 0.000000142 16 6 -0.000000204 0.000000654 0.000000109 17 6 -0.000000430 0.000000821 0.000000436 18 6 -0.000000514 0.000000643 0.000000969 19 6 -0.000000658 0.000000884 0.000001022 20 6 -0.000000600 0.000001121 0.000000608 21 6 -0.000000044 0.000000365 -0.000000086 22 6 0.000000122 -0.000000164 -0.000000227 23 6 0.000000514 -0.000000903 -0.000000650 24 6 0.000000340 -0.000001045 -0.000000276 25 6 0.000000367 -0.000001614 0.000000002 26 6 0.000000579 -0.000002063 -0.000000263 27 6 0.000000576 -0.000002642 -0.000000046 28 6 0.000000398 -0.000002658 0.000000436 29 6 0.000000206 -0.000002167 0.000000679 30 6 0.000000183 -0.000001693 0.000000473 31 6 0.000000405 -0.000003168 0.000000778 32 1 -0.000000268 0.000002792 -0.000000925 33 1 -0.000000563 0.000002296 0.000000131 34 1 -0.000000013 0.000000592 -0.000000286 35 1 -0.000000661 0.000000457 0.000001267 36 1 -0.000000135 0.000000344 0.000000170 37 1 0.000000671 -0.000001189 -0.000000926 38 1 0.000000720 -0.000002027 -0.000000620 39 1 0.000000740 -0.000002949 -0.000000205 40 1 0.000000038 -0.000002231 0.000001093 41 1 0.000000010 -0.000001316 0.000000683 42 1 -0.000000263 0.000001284 -0.000000049 43 1 0.000000019 0.000001274 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000047 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.91D-11 DEPred=-8.00D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.36911045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48093 0.51907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 0.00000 2.74884 R13 2.45717 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.027744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606829 5.318278 7.278275 2 9 0 -1.117588 7.949359 3.830009 3 9 0 3.886690 9.618561 3.858105 4 8 0 3.104096 5.630773 4.900761 5 1 0 3.259502 5.388348 3.966187 6 7 0 5.281253 7.428703 0.957491 7 7 0 4.376838 6.028877 2.470984 8 7 0 4.959888 7.077848 3.090271 9 7 0 2.045528 7.545526 8.477221 10 7 0 -0.362068 9.394116 15.463716 11 6 0 4.592469 6.285996 1.193334 12 6 0 5.490411 7.901364 2.173729 13 6 0 4.932934 7.176723 4.541277 14 6 0 3.528686 6.933776 5.059554 15 6 0 2.414498 8.012837 4.918586 16 6 0 1.056033 7.523326 4.579229 17 6 0 0.112342 8.380431 4.146411 18 6 0 0.347003 9.811563 4.260680 19 6 0 1.636141 10.187593 4.203203 20 6 0 2.660895 9.352325 4.356315 21 6 0 3.059344 7.586275 6.291724 22 6 0 2.276069 6.926763 7.357083 23 6 0 0.975926 5.536117 8.857417 24 6 0 1.308884 6.770027 9.345533 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334606 6.521073 11.642167 27 6 0 -0.006416 7.050538 12.876471 28 6 0 0.270966 8.394682 13.152907 29 6 0 0.890086 9.199490 12.190659 30 6 0 1.225462 8.659658 10.957986 31 6 0 -0.079691 8.948471 14.433017 32 1 0 4.240163 5.626627 0.413500 33 1 0 6.002619 8.815468 2.436783 34 1 0 0.824406 6.471840 4.695388 35 1 0 -0.477022 10.448587 4.576542 36 1 0 3.686046 8.378500 6.689135 37 1 0 0.399309 4.753534 9.328249 38 1 0 0.125881 5.475459 11.443458 39 1 0 -0.481493 6.430895 13.628526 40 1 0 1.103169 10.239260 12.412126 41 1 0 1.704731 9.273125 10.204449 42 1 0 5.314114 8.155712 4.821087 43 1 0 5.575876 6.399903 4.964205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702183 5.073090 4.277820 0.977930 0.000000 6 N 7.609704 7.033322 3.892795 4.849942 4.159661 7 N 5.593563 5.976948 3.879456 2.771674 1.973411 8 N 5.646102 6.184049 2.862961 2.969151 2.552048 9 N 2.567209 5.636041 5.387353 4.192602 5.145539 10 N 9.353634 11.747395 12.360927 11.736825 12.702563 11 C 6.846680 6.505658 4.324942 4.048405 3.204885 12 C 6.914545 6.812578 2.890988 4.276305 3.808557 13 C 4.691263 6.140985 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671663 3.696574 2.422874 2.479938 2.917025 16 C 3.528522 2.338260 3.594808 2.807081 3.128775 17 C 4.628050 1.341141 3.982686 4.132827 4.346224 18 C 5.557217 2.407968 3.567730 5.048789 5.304169 19 C 5.759093 3.568192 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000286 4.699226 2.898057 3.851238 23 C 1.714405 5.956624 7.080397 4.493685 5.400064 24 C 2.543601 6.140000 6.698589 4.927138 5.886536 25 C 3.989322 7.170780 7.764349 6.382784 7.345899 26 C 4.702002 8.073331 9.099634 7.342293 8.292089 27 C 6.078083 9.158661 10.152928 8.677729 9.634431 28 C 6.764621 9.436250 10.048118 9.152253 10.117569 29 C 6.301512 8.688731 8.864914 8.413097 9.369144 30 C 4.985031 7.536741 7.642639 7.028043 7.982733 31 C 8.198353 10.700432 11.314149 10.583361 11.548992 32 H 7.358985 6.765583 5.284485 4.628841 3.693245 33 H 7.415750 7.306748 2.672503 4.961341 4.648539 34 H 2.934995 2.589070 4.469953 2.438557 2.763220 35 H 6.161321 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606573 3.097214 3.329707 4.066619 37 H 2.445288 6.537960 8.108809 5.261946 6.110270 38 H 4.423423 8.101297 9.425845 7.190326 8.107820 39 H 6.776777 9.935859 11.167066 9.469453 10.413585 40 H 7.129247 9.155771 9.016902 9.036729 9.975720 41 H 4.920661 7.095867 6.719848 6.584381 7.511639 42 H 5.275677 6.510884 2.259381 3.356463 3.551138 43 H 4.719976 6.963453 3.799548 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618921 6.142592 0.000000 10 N 15.688865 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192207 14.598067 13 C 3.609480 2.431648 1.454621 4.895383 12.339106 14 C 4.488136 2.870349 2.438682 3.775505 11.377074 15 C 4.924406 3.711823 3.270466 3.608102 10.991680 16 C 5.565827 4.207828 4.201849 4.021683 11.134762 17 C 6.147572 5.150028 5.129411 4.815619 11.372512 18 C 6.398117 5.809586 5.488329 5.079284 11.233213 19 C 5.606511 5.273226 4.685768 5.041363 11.463926 20 C 4.703043 4.188585 3.472965 4.541482 11.511490 21 C 5.780636 4.331205 3.757641 2.409539 9.954887 22 C 7.087867 5.393829 5.042955 1.300279 8.874970 23 C 9.193833 7.252279 7.176968 2.307883 7.766439 24 C 9.304452 7.564461 7.249337 1.377683 6.863678 25 C 10.632736 8.976960 8.576167 2.459519 5.388706 26 C 11.809124 10.034565 9.738488 3.740808 4.831560 27 C 13.044713 11.337146 10.974271 4.879436 3.508943 28 C 13.219843 11.685833 11.179297 5.072689 2.596043 29 C 12.190246 10.801959 10.192238 4.226141 3.509796 30 C 10.861611 9.427692 8.851497 2.840421 4.833351 31 C 14.582154 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182815 33 H 2.152160 3.226364 2.129239 7.331999 14.510171 34 H 5.894994 4.214732 4.477260 4.116576 11.220709 35 H 7.441436 6.893995 6.567410 5.477802 10.938724 36 H 6.024827 4.877573 4.033136 2.565618 9.716583 37 H 10.052836 8.029279 8.069305 3.351046 7.730372 38 H 11.846879 9.943953 9.783200 4.094971 5.635285 39 H 13.955644 12.176032 11.877794 5.845014 3.487529 40 H 12.512565 11.281425 10.571934 4.860836 3.489038 41 H 10.084624 8.801806 8.125689 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125108 43 H 4.147166 2.791327 2.085828 5.110489 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647907 4.124064 2.680293 1.557453 0.000000 16 C 5.049916 5.058958 3.892550 2.586948 1.483311 17 C 5.760110 5.748444 4.984270 3.820740 2.455871 18 C 6.313653 5.870167 5.296402 4.363825 2.818296 19 C 5.746446 4.919452 4.477552 3.860361 2.418093 20 C 4.810177 3.856830 3.151130 2.664017 1.473462 21 C 5.480400 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801964 8.378536 6.031585 4.829488 4.729146 25 C 10.202451 9.648817 7.308520 6.184285 5.972969 26 C 11.285511 10.869169 8.485112 7.328251 7.194293 27 C 12.578949 12.061828 9.689611 8.579905 8.373457 28 C 12.890047 12.166689 9.868005 8.845866 8.517310 29 C 11.963998 11.098964 8.885339 7.933998 7.524296 30 C 10.598086 9.794283 7.557685 6.563155 6.189227 31 C 14.290104 13.506021 11.229961 10.244081 9.880323 32 H 1.080290 3.136232 4.463325 4.878592 5.415057 33 H 3.151653 1.080343 2.873779 4.066945 4.436009 34 H 5.147545 5.493078 4.171405 2.767514 2.225507 35 H 7.380583 6.918968 6.322497 5.350972 3.796151 36 H 5.950126 4.885927 2.759038 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981397 8.581501 7.379702 7.365461 39 H 13.431310 13.001473 10.604262 9.474266 9.314095 40 H 12.396161 11.381495 9.273430 8.418412 7.926518 41 H 9.922811 8.983628 6.847461 5.938797 5.480187 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626884 2.650190 22 C 3.092062 4.135611 4.650922 4.581427 3.877635 23 C 4.717872 5.570411 6.309119 6.613155 6.136977 24 C 4.832086 5.572790 6.002657 6.183074 5.778278 25 C 6.092423 6.659712 6.901213 7.105751 6.848086 26 C 7.170081 7.726122 8.081697 8.394971 8.155442 27 C 8.378339 8.831573 9.054282 9.368281 9.219861 28 C 8.653528 9.007904 9.004723 9.229053 9.165635 29 C 7.795571 8.123156 7.972085 8.082846 8.033434 30 C 6.481396 6.907572 6.852188 6.937603 6.791341 31 C 10.020881 10.304068 10.217800 10.446463 10.450542 32 H 5.575791 6.209426 6.889932 6.476510 5.649841 33 H 5.543322 6.148776 6.025346 4.906026 3.891007 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727878 37 H 5.536807 6.331523 7.160074 7.571317 7.140293 38 H 7.223337 7.854040 8.393033 8.769628 8.466640 39 H 9.243764 9.698652 9.993592 10.365031 10.216812 40 H 8.290525 8.529891 8.197609 8.226369 8.252833 41 H 5.926695 6.327119 6.120599 6.070907 5.926314 42 H 4.311573 5.250154 5.265746 4.247094 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332214 9.053352 9.470004 10.900775 33 H 5.003435 6.454745 8.788989 8.599175 9.773286 34 H 2.963984 3.065762 4.268609 4.684814 6.032762 35 H 4.862157 5.264424 6.676026 6.282081 6.995324 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082648 4.110009 6.087921 6.127011 7.400647 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627514 12.754992 11.378659 33 H 11.051231 12.174177 12.159943 11.019236 9.770179 34 H 6.964199 8.243499 8.690986 7.976432 6.645865 35 H 8.124479 8.980926 8.850540 7.836071 6.842627 36 H 6.262165 7.326725 7.310498 6.225607 4.935242 37 H 2.912490 4.246260 5.282276 5.310441 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716927 9.742160 8.658643 7.391385 43 H 8.490040 9.705116 9.958718 9.056267 7.743256 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088236 5.542233 6.116190 0.000000 35 H 9.977892 7.926793 7.016508 4.185971 0.000000 36 H 8.629795 6.874841 4.862093 3.974841 5.106803 37 H 6.624620 9.746138 9.766714 4.959505 7.468622 38 H 4.587105 11.773281 11.261080 6.856907 8.500002 39 H 2.673357 14.056237 13.152377 9.028179 9.903549 40 H 2.673816 13.231936 11.204431 8.591810 7.996074 41 H 4.601125 10.751188 8.889203 6.242750 6.149398 42 H 11.050376 5.193886 2.567922 4.796739 6.233325 43 H 11.319852 4.805309 3.522063 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611052 2.251677 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548764 6.332370 4.958548 4.300514 0.000000 41 H 4.133207 4.785244 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829344 10.683401 8.927324 43 H 3.234454 6.967946 8.516911 10.571810 9.498279 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120488 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487909564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2478. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1970 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2478. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1769 1272. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000000318 -0.000000809 2 9 -0.000000208 0.000000666 0.000000452 3 9 -0.000000490 0.000001408 0.000000532 4 8 0.000000121 0.000000855 -0.000000804 5 1 0.000000112 0.000001297 -0.000000927 6 7 -0.000000410 0.000002754 -0.000000358 7 7 -0.000000065 0.000002097 -0.000000750 8 7 -0.000000301 0.000001883 -0.000000482 9 7 0.000000088 -0.000000620 0.000000130 10 7 0.000000441 -0.000003638 0.000000872 11 6 -0.000000275 0.000002429 -0.000000650 12 6 -0.000000523 0.000002332 -0.000000064 13 6 -0.000000081 0.000001312 -0.000000498 14 6 -0.000000009 0.000000881 -0.000000429 15 6 -0.000000124 0.000000694 0.000000210 16 6 -0.000000275 0.000000680 -0.000000002 17 6 -0.000000538 0.000000726 0.000000424 18 6 -0.000000404 0.000000834 0.000001026 19 6 -0.000000712 0.000000681 0.000001083 20 6 -0.000000662 0.000001352 0.000000559 21 6 -0.000000061 0.000000412 -0.000000065 22 6 0.000000103 -0.000000144 -0.000000203 23 6 0.000000498 -0.000000852 -0.000000645 24 6 0.000000379 -0.000001054 -0.000000308 25 6 0.000000357 -0.000001622 -0.000000009 26 6 0.000000597 -0.000002046 -0.000000312 27 6 0.000000566 -0.000002735 -0.000000058 28 6 0.000000417 -0.000002692 0.000000398 29 6 0.000000264 -0.000002116 0.000000601 30 6 0.000000164 -0.000001739 0.000000443 31 6 0.000000358 -0.000003088 0.000000920 32 1 -0.000000218 0.000002756 -0.000000938 33 1 -0.000000581 0.000002312 0.000000128 34 1 -0.000000006 0.000000531 -0.000000314 35 1 -0.000000661 0.000000435 0.000001334 36 1 -0.000000112 0.000000378 0.000000190 37 1 0.000000676 -0.000001174 -0.000000939 38 1 0.000000714 -0.000002015 -0.000000611 39 1 0.000000741 -0.000002948 -0.000000186 40 1 0.000000040 -0.000002215 0.000001112 41 1 -0.000000000 -0.000001315 0.000000692 42 1 -0.000000264 0.000001329 -0.000000029 43 1 0.000000003 0.000001295 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003638 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000051 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 9.09D-12 DEPred=-7.03D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.80964626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70613 0.29387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 0.00000 2.74884 R13 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0.01732 D91 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D93 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 -0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 0.00000 0.00000 3.12875 D100 -0.00834 -0.00000 -0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.080684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606842 5.318274 7.278275 2 9 0 -1.117599 7.949366 3.830045 3 9 0 3.886677 9.618560 3.858082 4 8 0 3.104101 5.630774 4.900758 5 1 0 3.259507 5.388348 3.966185 6 7 0 5.281257 7.428693 0.957484 7 7 0 4.376844 6.028872 2.470982 8 7 0 4.959890 7.077847 3.090265 9 7 0 2.045532 7.545526 8.477218 10 7 0 -0.362087 9.394122 15.463704 11 6 0 4.592477 6.285985 1.193331 12 6 0 5.490411 7.901361 2.173720 13 6 0 4.932936 7.176728 4.541271 14 6 0 3.528689 6.933778 5.059550 15 6 0 2.414500 8.012835 4.918584 16 6 0 1.056031 7.523326 4.579235 17 6 0 0.112334 8.380435 4.146437 18 6 0 0.346998 9.811566 4.260716 19 6 0 1.636135 10.187594 4.203225 20 6 0 2.660891 9.352326 4.356315 21 6 0 3.059349 7.586275 6.291722 22 6 0 2.276076 6.926762 7.357081 23 6 0 0.975936 5.536113 8.857417 24 6 0 1.308890 6.770026 9.345531 25 6 0 0.949587 7.317670 10.667245 26 6 0 0.334595 6.521077 11.642158 27 6 0 -0.006431 7.050543 12.876461 28 6 0 0.270959 8.394684 13.152900 29 6 0 0.890091 9.199489 12.190657 30 6 0 1.225471 8.659655 10.957985 31 6 0 -0.079704 8.948475 14.433008 32 1 0 4.240174 5.626612 0.413500 33 1 0 6.002616 8.815468 2.436771 34 1 0 0.824407 6.471839 4.695387 35 1 0 -0.477022 10.448588 4.576598 36 1 0 3.686050 8.378502 6.689131 37 1 0 0.399322 4.753529 9.328249 38 1 0 0.125862 5.475465 11.443447 39 1 0 -0.481518 6.430903 13.628512 40 1 0 1.103180 10.239257 12.412126 41 1 0 1.704750 9.273120 10.204453 42 1 0 5.314111 8.155720 4.821076 43 1 0 5.575881 6.399913 4.964202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122061 0.000000 3 F 5.948768 5.275393 0.000000 4 O 2.827018 4.934070 4.195479 0.000000 5 H 3.702183 5.073106 4.277818 0.977930 0.000000 6 N 7.609704 7.033354 3.892793 4.849941 4.159659 7 N 5.593562 5.976977 3.879455 2.771673 1.973410 8 N 5.646101 6.184067 2.862962 2.969151 2.552047 9 N 2.567209 5.636018 5.387365 4.192602 5.145539 10 N 9.353634 11.747346 12.360940 11.736826 12.702564 11 C 6.846680 6.505694 4.324940 4.048404 3.204883 12 C 6.914545 6.812600 2.890988 4.276304 3.808556 13 C 4.691263 6.140992 2.742982 2.421538 2.515828 14 C 3.350536 4.912341 2.963062 1.379605 1.912135 15 C 3.671664 3.696575 2.422875 2.479937 2.917025 16 C 3.528522 2.338260 3.594806 2.807084 3.128781 17 C 4.628044 1.341141 3.982683 4.132832 4.346236 18 C 5.557206 2.407969 3.567729 5.048791 5.304179 19 C 5.759086 3.568190 2.346883 4.837983 5.071911 20 C 5.091409 4.064756 1.349692 3.787190 4.027861 21 C 2.868256 4.861953 3.276776 2.400160 3.206099 22 C 1.743937 5.000273 4.699235 2.898057 3.851238 23 C 1.714405 5.956605 7.080405 4.493684 5.400063 24 C 2.543601 6.139973 6.698600 4.927138 5.886536 25 C 3.989321 7.170746 7.764361 6.382784 7.345899 26 C 4.702002 8.073288 9.099645 7.342294 8.292090 27 C 6.078082 9.158614 10.152939 8.677730 9.634431 28 C 6.764621 9.436208 10.048130 9.152253 10.117569 29 C 6.301512 8.688697 8.864928 8.413096 9.369144 30 C 4.985031 7.536711 7.642653 7.028042 7.982733 31 C 8.198353 10.700386 11.314161 10.583362 11.548992 32 H 7.358985 6.765626 5.284483 4.628840 3.693244 33 H 7.415751 7.306764 2.672504 4.961341 4.648538 34 H 2.935001 2.589071 4.469948 2.438560 2.763223 35 H 6.161304 2.685850 4.499675 6.011726 6.319832 36 H 3.746357 5.606565 3.097231 3.329708 4.066620 37 H 2.445288 6.537941 8.108817 5.261945 6.110269 38 H 4.423422 8.101251 9.425855 7.190328 8.107822 39 H 6.776776 9.935808 11.167076 9.469454 10.413585 40 H 7.129248 9.155740 9.016917 9.036728 9.975720 41 H 4.920661 7.095847 6.719863 6.584379 7.511638 42 H 5.275677 6.510884 2.259387 3.356464 3.551138 43 H 4.719974 6.963461 3.799553 2.589459 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618922 6.142594 0.000000 10 N 15.688871 14.233524 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422443 12 C 1.321511 2.198775 1.341523 7.192211 14.598073 13 C 3.609480 2.431648 1.454621 4.895385 12.339110 14 C 4.488138 2.870350 2.438683 3.775506 11.377076 15 C 4.924412 3.711828 3.270468 3.608101 10.991676 16 C 5.565840 4.207841 4.201856 4.021676 11.134748 17 C 6.147601 5.150052 5.129428 4.815599 11.372475 18 C 6.398151 5.809611 5.488346 5.079256 11.233165 19 C 5.606539 5.273245 4.685781 5.041344 11.463895 20 C 4.703055 4.188594 3.472971 4.541480 11.511483 21 C 5.780640 4.331207 3.757643 2.409539 9.954888 22 C 7.087869 5.393830 5.042956 1.300279 8.874971 23 C 9.193834 7.252278 7.176968 2.307883 7.766439 24 C 9.304455 7.564462 7.249338 1.377683 6.863679 25 C 10.632740 8.976961 8.576169 2.459519 5.388707 26 C 11.809127 10.034566 9.738491 3.740808 4.831560 27 C 13.044718 11.337148 10.974275 4.879436 3.508943 28 C 13.219848 11.685835 11.179300 5.072689 2.596043 29 C 12.190251 10.801960 10.192239 4.226140 3.509797 30 C 10.861615 9.427693 8.851498 2.840420 4.833352 31 C 14.582160 13.094845 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182818 33 H 2.152160 3.226364 2.129239 7.332003 14.510179 34 H 5.894998 4.214737 4.477263 4.116576 11.220703 35 H 7.441473 6.894021 6.567426 5.477763 10.938656 36 H 6.024832 4.877576 4.033139 2.565619 9.716585 37 H 10.052836 8.029278 8.069305 3.351046 7.730372 38 H 11.846882 9.943955 9.783205 4.094973 5.635285 39 H 13.955648 12.176034 11.877799 5.845015 3.487529 40 H 12.512570 11.281426 10.571935 4.860835 3.489038 41 H 10.084629 8.801807 8.125689 2.466587 5.652096 42 H 3.931538 3.305283 2.069538 4.941995 12.125114 43 H 4.147165 2.791327 2.085828 5.110487 12.428367 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621130 1.516426 0.000000 15 C 4.647914 4.124068 2.680291 1.557451 0.000000 16 C 5.049931 5.058966 3.892552 2.586950 1.483312 17 C 5.760141 5.748464 4.984275 3.820742 2.455872 18 C 6.313688 5.870190 5.296405 4.363824 2.818295 19 C 5.746474 4.919470 4.477553 3.860359 2.418091 20 C 4.810191 3.856838 3.151130 2.664017 1.473462 21 C 5.480404 4.792419 2.596562 1.471149 1.575847 22 C 6.615748 6.176490 3.879456 2.616818 2.673010 23 C 8.507636 8.405158 6.081001 4.784747 4.870115 24 C 8.801966 8.378539 6.031586 4.829488 4.729145 25 C 10.202454 9.648821 7.308522 6.184285 5.972967 26 C 11.285513 10.869174 8.485117 7.328253 7.194289 27 C 12.578951 12.061834 9.689616 8.579907 8.373453 28 C 12.890050 12.166693 9.868008 8.845867 8.517308 29 C 11.964001 11.098968 8.885339 7.933998 7.524294 30 C 10.598089 9.794286 7.557684 6.563155 6.189227 31 C 14.290107 13.506027 11.229964 10.244082 9.880320 32 H 1.080290 3.136232 4.463326 4.878594 5.415065 33 H 3.151653 1.080343 2.873779 4.066945 4.436011 34 H 5.147551 5.493081 4.171407 2.767516 2.225508 35 H 7.380621 6.918991 6.322496 5.350967 3.796148 36 H 5.950131 4.885931 2.759038 2.183466 2.210292 37 H 9.279432 9.328200 7.024294 5.724353 5.842018 38 H 11.210373 10.981402 8.581508 7.379705 7.365456 39 H 13.431312 13.001479 10.604269 9.474268 9.314090 40 H 12.396165 11.381499 9.273428 8.418412 7.926518 41 H 9.922814 8.983631 6.847457 5.938796 5.480189 42 H 4.144538 2.665384 1.087203 2.176636 2.904767 43 H 3.898657 3.169927 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364533 1.344089 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730661 4.053857 3.626874 2.650190 22 C 3.092059 4.135599 4.650904 4.581414 3.877634 23 C 4.717867 5.570395 6.309098 6.613141 6.136976 24 C 4.832078 5.572768 6.002628 6.183055 5.778275 25 C 6.092413 6.659685 6.901177 7.105728 6.848082 26 C 7.170067 7.726089 8.081656 8.394944 8.155436 27 C 8.378324 8.831536 9.054238 9.368252 9.219854 28 C 8.653515 9.007871 9.004680 9.229026 9.165629 29 C 7.795563 8.123129 7.972047 8.082821 8.033430 30 C 6.481389 6.907549 6.852155 6.937581 6.791338 31 C 10.020867 10.304032 10.217755 10.446434 10.450536 32 H 5.575809 6.209462 6.889974 6.476541 5.649856 33 H 5.543328 6.148791 6.025363 4.906041 3.891014 34 H 1.082944 2.109771 3.401564 3.835096 3.432907 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385971 4.370370 3.695226 2.727878 37 H 5.536802 6.331508 7.160054 7.571304 7.140292 38 H 7.223320 7.854005 8.392991 8.769601 8.466633 39 H 9.243747 9.698612 9.993544 10.365000 10.216804 40 H 8.290518 8.529866 8.197573 8.226346 8.252830 41 H 5.926693 6.327102 6.120573 6.070890 5.926314 42 H 4.311572 5.250154 5.265742 4.247088 2.947447 43 H 4.673254 5.868692 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307783 7.332216 9.053352 9.470006 10.900777 33 H 5.003437 6.454748 8.788992 8.599179 9.773291 34 H 2.963988 3.065765 4.268611 4.684814 6.032760 35 H 4.862140 5.264399 6.675995 6.282040 6.995273 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471000 3.733542 4.038675 2.675805 2.146679 42 H 2.751549 4.143829 6.478746 6.199407 7.343643 43 H 3.082645 4.110007 6.087920 6.127010 7.400647 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922096 13.243362 13.627516 12.754996 11.378662 33 H 11.051237 12.174183 12.159949 11.019241 9.770183 34 H 6.964192 8.243492 8.690982 7.976432 6.645866 35 H 8.124421 8.980863 8.850477 7.836015 6.842578 36 H 6.262168 7.326728 7.310499 6.225607 4.935241 37 H 2.912488 4.246259 5.282276 5.310442 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602023 9.716934 9.742165 8.658644 7.391386 43 H 8.490045 9.705121 9.958719 9.056263 7.743251 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450725 4.167569 0.000000 34 H 10.088231 5.542241 6.116191 0.000000 35 H 9.977826 7.926839 7.016526 4.185972 0.000000 36 H 8.629797 6.874846 4.862097 3.974844 5.106781 37 H 6.624621 9.746137 9.766715 4.959506 7.468592 38 H 4.587105 11.773281 11.261087 6.856897 8.499944 39 H 2.673357 14.056238 13.152385 9.028169 9.903482 40 H 2.673816 13.231941 11.204435 8.591811 7.996021 41 H 4.601125 10.751193 8.889206 6.242755 6.149358 42 H 11.050382 5.193886 2.567921 4.796738 6.233316 43 H 11.319855 4.805309 3.522062 4.759616 7.292437 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611057 2.251673 0.000000 39 H 8.325669 4.699119 2.460951 0.000000 40 H 6.548763 6.332371 4.958548 4.300514 0.000000 41 H 4.133204 4.785246 4.295367 4.958039 2.483773 42 H 2.487940 7.486298 8.829354 10.683410 8.927324 43 H 3.234449 6.967945 8.516920 10.571818 9.498273 41 42 43 41 H 0.000000 42 H 6.576991 0.000000 43 H 7.120478 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488440042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000010 -0.000009 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2970 862. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2373 1524. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 -0.000000167 -0.000000839 2 9 -0.000000388 0.000000608 0.000000376 3 9 -0.000000666 0.000001422 0.000000672 4 8 0.000000207 0.000000960 -0.000000853 5 1 0.000000107 0.000001276 -0.000000872 6 7 -0.000000511 0.000002792 -0.000000357 7 7 -0.000000121 0.000001924 -0.000000744 8 7 -0.000000300 0.000001878 -0.000000407 9 7 0.000000184 -0.000000600 -0.000000143 10 7 0.000000471 -0.000003619 0.000000920 11 6 -0.000000238 0.000002664 -0.000000632 12 6 -0.000000383 0.000002235 -0.000000271 13 6 -0.000000188 0.000001365 -0.000000357 14 6 -0.000000070 0.000000781 -0.000000327 15 6 -0.000000305 0.000001011 0.000000155 16 6 -0.000000129 0.000000711 0.000000122 17 6 -0.000000262 0.000000640 0.000000541 18 6 -0.000000774 0.000000612 0.000000934 19 6 -0.000000490 0.000001159 0.000000957 20 6 -0.000000403 0.000000775 0.000000691 21 6 -0.000000068 0.000000349 -0.000000142 22 6 0.000000150 -0.000000161 -0.000000248 23 6 0.000000513 -0.000000987 -0.000000729 24 6 0.000000324 -0.000001036 -0.000000194 25 6 0.000000341 -0.000001567 0.000000023 26 6 0.000000564 -0.000002099 -0.000000215 27 6 0.000000587 -0.000002474 0.000000045 28 6 0.000000409 -0.000002655 0.000000463 29 6 0.000000138 -0.000002213 0.000000807 30 6 0.000000154 -0.000001656 0.000000494 31 6 0.000000393 -0.000003249 0.000000568 32 1 -0.000000236 0.000002792 -0.000000888 33 1 -0.000000578 0.000002296 0.000000147 34 1 -0.000000007 0.000000703 -0.000000301 35 1 -0.000000664 0.000000467 0.000001277 36 1 -0.000000149 0.000000273 0.000000159 37 1 0.000000654 -0.000001201 -0.000000903 38 1 0.000000738 -0.000002040 -0.000000624 39 1 0.000000771 -0.000002943 -0.000000228 40 1 0.000000038 -0.000002269 0.000001077 41 1 0.000000020 -0.000001309 0.000000653 42 1 -0.000000285 0.000001286 -0.000000061 43 1 0.000000054 0.000001266 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000041 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -4.41D-11 DEPred=-1.08D-11 R= 4.08D+00 Trust test= 4.08D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.15732227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708413D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87049 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 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D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.225495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606774 5.318302 7.278257 2 9 0 -1.117586 7.949357 3.829947 3 9 0 3.886691 9.618564 3.858108 4 8 0 3.104083 5.630780 4.900764 5 1 0 3.259505 5.388348 3.966196 6 7 0 5.281281 7.428689 0.957511 7 7 0 4.376866 6.028863 2.471003 8 7 0 4.959896 7.077845 3.090290 9 7 0 2.045509 7.545535 8.477219 10 7 0 -0.361994 9.394083 15.463758 11 6 0 4.592509 6.285975 1.193355 12 6 0 5.490420 7.901361 2.173748 13 6 0 4.932925 7.176729 4.541295 14 6 0 3.528672 6.933783 5.059557 15 6 0 2.414485 8.012845 4.918575 16 6 0 1.056024 7.523332 4.579203 17 6 0 0.112339 8.380432 4.146364 18 6 0 0.346998 9.811566 4.260623 19 6 0 1.636137 10.187596 4.203164 20 6 0 2.660888 9.352330 4.356300 21 6 0 3.059318 7.586286 6.291720 22 6 0 2.276036 6.926777 7.357075 23 6 0 0.975880 5.536137 8.857404 24 6 0 1.308859 6.770038 9.345529 25 6 0 0.949577 7.317673 10.667253 26 6 0 0.334628 6.521065 11.642180 27 6 0 -0.006377 7.050521 12.876493 28 6 0 0.270996 8.394667 13.152929 29 6 0 0.890087 9.199486 12.190671 30 6 0 1.225444 8.659662 10.957989 31 6 0 -0.079638 8.948446 14.433050 32 1 0 4.240219 5.626597 0.413521 33 1 0 6.002613 8.815473 2.436802 34 1 0 0.824395 6.471847 4.695367 35 1 0 -0.477033 10.448592 4.576466 36 1 0 3.686017 8.378512 6.689134 37 1 0 0.399253 4.753559 9.328231 38 1 0 0.125915 5.475449 11.443473 39 1 0 -0.481429 6.430870 13.628556 40 1 0 1.103163 10.239257 12.412139 41 1 0 1.704692 9.273138 10.204446 42 1 0 5.314100 8.155719 4.821103 43 1 0 5.575864 6.399912 4.964233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122053 0.000000 3 F 5.948756 5.275399 0.000000 4 O 2.827021 4.934059 4.195477 0.000000 5 H 3.702185 5.073091 4.277823 0.977930 0.000000 6 N 7.609702 7.033312 3.892801 4.849940 4.159658 7 N 5.593567 5.976957 3.879470 2.771675 1.973412 8 N 5.646104 6.184045 2.862965 2.969151 2.552046 9 N 2.567210 5.636079 5.387355 4.192600 5.145539 10 N 9.353634 11.747499 12.360940 11.736821 12.702563 11 C 6.846681 6.505661 4.324955 4.048404 3.204884 12 C 6.914543 6.812565 2.890986 4.276302 3.808554 13 C 4.691268 6.140982 2.742975 2.421537 2.515826 14 C 3.350537 4.912336 2.963057 1.379604 1.912135 15 C 3.671656 3.696575 2.422873 2.479939 2.917031 16 C 3.528509 2.338260 3.594809 2.807081 3.128780 17 C 4.628038 1.341142 3.982687 4.132825 4.346226 18 C 5.557209 2.407968 3.567729 5.048789 5.304172 19 C 5.759087 3.568192 2.346882 4.837984 5.071909 20 C 5.091402 4.064757 1.349692 3.787189 4.027863 21 C 2.868256 4.861962 3.276762 2.400160 3.206099 22 C 1.743937 5.000298 4.699223 2.898057 3.851239 23 C 1.714405 5.956640 7.080395 4.493685 5.400065 24 C 2.543601 6.140039 6.698590 4.927137 5.886537 25 C 3.989322 7.170840 7.764354 6.382781 7.345899 26 C 4.702002 8.073409 9.099639 7.342287 8.292086 27 C 6.078083 9.158750 10.152935 8.677723 9.634428 28 C 6.764621 9.436337 10.048127 9.152250 10.117569 29 C 6.301512 8.688803 8.864924 8.413096 9.369147 30 C 4.985031 7.536797 7.642646 7.028043 7.982736 31 C 8.198353 10.700528 11.314160 10.583357 11.548992 32 H 7.358986 6.765593 5.284501 4.628841 3.693245 33 H 7.415747 7.306726 2.672488 4.961337 4.648535 34 H 2.934979 2.589069 4.469954 2.438557 2.763226 35 H 6.161315 2.685848 4.499675 6.011728 6.319827 36 H 3.746359 5.606579 3.097209 3.329706 4.066618 37 H 2.445289 6.537970 8.108807 5.261947 6.110272 38 H 4.423422 8.101377 9.425848 7.190317 8.107814 39 H 6.776777 9.935957 11.167074 9.469446 10.413581 40 H 7.129247 9.155839 9.016914 9.036730 9.975725 41 H 4.920661 7.095906 6.719854 6.584384 7.511645 42 H 5.275681 6.510880 2.259374 3.356462 3.551137 43 H 4.719985 6.963451 3.799545 2.589458 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618924 6.142589 0.000000 10 N 15.688867 14.233523 13.667121 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422446 12 C 1.321511 2.198775 1.341523 7.192202 14.598059 13 C 3.609480 2.431647 1.454621 4.895375 12.339085 14 C 4.488135 2.870353 2.438682 3.775503 11.377071 15 C 4.924408 3.711837 3.270470 3.608111 10.991703 16 C 5.565826 4.207843 4.201850 4.021704 11.134811 17 C 6.147566 5.150039 5.129409 4.815653 11.372594 18 C 6.398109 5.809597 5.488327 5.079323 11.233307 19 C 5.606506 5.273238 4.685768 5.041391 11.463994 20 C 4.703044 4.188599 3.472967 4.541495 11.511524 21 C 5.780636 4.331210 3.757641 2.409538 9.954887 22 C 7.087866 5.393833 5.042954 1.300279 8.874970 23 C 9.193832 7.252282 7.176966 2.307883 7.766439 24 C 9.304451 7.564464 7.249333 1.377683 6.863679 25 C 10.632736 8.976962 8.576161 2.459519 5.388706 26 C 11.809120 10.034562 9.738477 3.740806 4.831560 27 C 13.044711 11.337144 10.974260 4.879435 3.508943 28 C 13.219844 11.685835 11.179289 5.072689 2.596043 29 C 12.190250 10.801964 10.192235 4.226143 3.509796 30 C 10.861615 9.427699 8.851496 2.840424 4.833351 31 C 14.582156 13.094845 12.552062 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574515 16.182829 33 H 2.152160 3.226364 2.129239 7.331989 14.510155 34 H 5.894994 4.214745 4.477262 4.116592 11.220750 35 H 7.441427 6.894006 6.567408 5.477849 10.938846 36 H 6.024826 4.877576 4.033135 2.565613 9.716574 37 H 10.052835 8.029283 8.069305 3.351046 7.730372 38 H 11.846871 9.943947 9.783186 4.094968 5.635285 39 H 13.955640 12.176027 11.877780 5.845012 3.487529 40 H 12.512572 11.281433 10.571934 4.860838 3.489038 41 H 10.084631 8.801817 8.125693 2.466593 5.652095 42 H 3.931539 3.305283 2.069538 4.941983 12.125085 43 H 4.147166 2.791321 2.085827 5.110472 12.428324 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061887 3.621127 1.516426 0.000000 15 C 4.647918 4.124062 2.680294 1.557455 0.000000 16 C 5.049926 5.058952 3.892549 2.586948 1.483311 17 C 5.760116 5.748433 4.984268 3.820740 2.455872 18 C 6.313658 5.870155 5.296402 4.363826 2.818297 19 C 5.746454 4.919441 4.477552 3.860363 2.418094 20 C 4.810188 3.856824 3.151130 2.664018 1.473461 21 C 5.480403 4.792413 2.596561 1.471149 1.575845 22 C 6.615748 6.176484 3.879453 2.616818 2.673012 23 C 8.507638 8.405154 6.080998 4.784746 4.870116 24 C 8.801967 8.378531 6.031577 4.829486 4.729154 25 C 10.202455 9.648812 7.308508 6.184282 5.972982 26 C 11.285512 10.869159 8.485093 7.328245 7.194308 27 C 12.578951 12.061818 9.689591 8.579900 8.373476 28 C 12.890053 12.166682 9.867988 8.845863 8.517330 29 C 11.964006 11.098961 8.885328 7.933998 7.524313 30 C 10.598094 9.794281 7.557677 6.563156 6.189241 31 C 14.290109 13.506014 11.229942 10.244078 9.880345 32 H 1.080290 3.136232 4.463324 4.878595 5.415072 33 H 3.151653 1.080343 2.873779 4.066939 4.435998 34 H 5.147554 5.493074 4.171405 2.767514 2.225507 35 H 7.380588 6.918955 6.322498 5.350975 3.796153 36 H 5.950128 4.885924 2.759035 2.183465 2.210290 37 H 9.279435 9.328197 7.024293 5.724353 5.842017 38 H 11.210368 10.981383 8.581478 7.379693 7.365475 39 H 13.431310 13.001460 10.604238 9.474259 9.314115 40 H 12.396172 11.381495 9.273421 8.418415 7.926535 41 H 9.922822 8.983631 6.847460 5.938802 5.480198 42 H 4.144538 2.665385 1.087202 2.176636 2.904769 43 H 3.898653 3.169930 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636259 3.730671 4.053875 3.626889 2.650190 22 C 3.092068 4.135622 4.650936 4.581437 3.877638 23 C 4.717877 5.570423 6.309134 6.613165 6.136980 24 C 4.832105 5.572822 6.002694 6.183100 5.778289 25 C 6.092452 6.659761 6.901268 7.105791 6.848105 26 C 7.170118 7.726184 8.081765 8.395018 8.155465 27 C 8.378381 8.831643 9.054361 9.368336 9.219888 28 C 8.653569 9.007973 9.004803 9.229111 9.165663 29 C 7.795606 8.123215 7.972155 8.082897 8.033460 30 C 6.481424 6.907620 6.852245 6.937644 6.791362 31 C 10.020926 10.304145 10.217889 10.446527 10.450574 32 H 5.575806 6.209438 6.889944 6.476523 5.649856 33 H 5.543308 6.148756 6.025322 4.906004 3.890992 34 H 1.082943 2.109769 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478506 4.385984 4.370395 3.695246 2.727880 37 H 5.536809 6.331531 7.160085 7.571324 7.140294 38 H 7.223374 7.854102 8.393100 8.769674 8.466660 39 H 9.243810 9.698728 9.993676 10.365090 10.216841 40 H 8.290558 8.529947 8.197677 8.226420 8.252859 41 H 5.926714 6.327153 6.120642 6.070940 5.926331 42 H 4.311571 5.250151 5.265745 4.247091 2.947449 43 H 4.673251 5.868686 6.282952 5.517901 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889287 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098037 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518126 4.953601 3.764628 2.421893 30 C 5.127309 4.131975 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307783 7.332219 9.053356 9.470010 10.900783 33 H 5.003427 6.454738 8.788983 8.599166 9.773275 34 H 2.963983 3.065765 4.268613 4.684830 6.032787 35 H 4.862167 5.264443 6.676047 6.282128 6.995395 36 H 1.085500 2.131133 4.486127 3.910819 4.943573 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292936 4.840250 2.722844 2.734354 2.162113 39 H 8.228064 6.868844 5.068352 4.654513 3.406394 40 H 6.951570 6.156445 5.896752 4.634855 3.406445 41 H 4.471007 3.733546 4.038672 2.675805 2.146679 42 H 2.751547 4.143825 6.478741 6.199395 7.343626 43 H 3.082647 4.110005 6.087917 6.126996 7.400625 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922101 13.243369 13.627525 12.755006 11.378671 33 H 11.051215 12.174160 12.159930 11.019227 9.770172 34 H 6.964231 8.243536 8.691021 7.976460 6.645887 35 H 8.124566 8.981028 8.850642 7.836160 6.842699 36 H 6.262155 7.326715 7.310491 6.225604 4.935240 37 H 2.912493 4.246261 5.282275 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601996 9.716905 9.742141 8.658630 7.391376 43 H 8.490006 9.705079 9.958684 9.056242 7.743238 31 32 33 34 35 31 C 0.000000 32 H 15.041377 0.000000 33 H 13.450704 4.167568 0.000000 34 H 10.088275 5.542247 6.116179 0.000000 35 H 9.978006 7.926803 7.016485 4.185971 0.000000 36 H 8.629787 6.874844 4.862086 3.974841 5.106817 37 H 6.624620 9.746141 9.766709 4.959505 7.468638 38 H 4.587105 11.773283 11.261061 6.856940 8.500088 39 H 2.673356 14.056243 13.152358 9.028219 9.903658 40 H 2.673816 13.231953 11.204424 8.591837 7.996162 41 H 4.601125 10.751203 8.889200 6.242764 6.149453 42 H 11.050355 5.193886 2.567921 4.796737 6.233324 43 H 11.319815 4.805304 3.522068 4.759613 7.292444 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611040 2.251685 0.000000 39 H 8.325654 4.699125 2.460952 0.000000 40 H 6.548763 6.332366 4.958548 4.300514 0.000000 41 H 4.133210 4.785240 4.295367 4.958039 2.483773 42 H 2.487937 7.486295 8.829321 10.683375 8.927314 43 H 3.234449 6.967945 8.516873 10.571767 9.498259 41 42 43 41 H 0.000000 42 H 6.576993 0.000000 43 H 7.120480 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267941 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5475530785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000065 0.000042 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2523 823. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2380 1826. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000000160 -0.000000681 2 9 -0.000000302 0.000000649 0.000000448 3 9 -0.000000555 0.000001457 0.000000619 4 8 0.000000012 0.000000859 -0.000000721 5 1 0.000000105 0.000001244 -0.000001067 6 7 -0.000000490 0.000002503 -0.000000121 7 7 -0.000000174 0.000002214 -0.000000830 8 7 -0.000000020 0.000001892 -0.000000394 9 7 0.000000135 -0.000000633 -0.000000054 10 7 0.000000320 -0.000003622 0.000000814 11 6 -0.000000358 0.000002432 -0.000001042 12 6 -0.000000527 0.000002512 -0.000000034 13 6 -0.000000018 0.000001288 -0.000000339 14 6 -0.000000096 0.000001298 -0.000000295 15 6 -0.000000269 0.000000500 -0.000000097 16 6 -0.000000092 0.000000686 0.000000040 17 6 -0.000000382 0.000000892 0.000000371 18 6 -0.000000505 0.000000612 0.000001071 19 6 -0.000000762 0.000000803 0.000001103 20 6 -0.000000515 0.000001136 0.000000546 21 6 -0.000000008 0.000000378 0.000000171 22 6 0.000000217 -0.000000075 -0.000000393 23 6 0.000000394 -0.000000956 -0.000000528 24 6 0.000000306 -0.000001122 -0.000000217 25 6 0.000000407 -0.000001686 -0.000000013 26 6 0.000000519 -0.000002053 -0.000000154 27 6 0.000000622 -0.000002755 -0.000000166 28 6 0.000000356 -0.000002613 0.000000534 29 6 0.000000232 -0.000002226 0.000000601 30 6 0.000000228 -0.000001564 0.000000522 31 6 0.000000544 -0.000003137 0.000000773 32 1 -0.000000254 0.000002760 -0.000000937 33 1 -0.000000566 0.000002282 0.000000115 34 1 -0.000000013 0.000000555 -0.000000306 35 1 -0.000000635 0.000000462 0.000001309 36 1 -0.000000193 0.000000349 0.000000133 37 1 0.000000636 -0.000001211 -0.000000913 38 1 0.000000680 -0.000002038 -0.000000640 39 1 0.000000719 -0.000002964 -0.000000213 40 1 0.000000039 -0.000002188 0.000001083 41 1 -0.000000008 -0.000001314 0.000000702 42 1 -0.000000216 0.000001248 -0.000000072 43 1 -0.000000034 0.000001308 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000073 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 9.14D-11 DEPred=-1.23D-11 R=-7.46D+00 Trust test=-7.46D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.16899062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20565 0.79435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 2.45717 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D109 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.871728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606837 5.318274 7.278278 2 9 0 -1.117587 7.949358 3.830014 3 9 0 3.886691 9.618561 3.858108 4 8 0 3.104098 5.630773 4.900761 5 1 0 3.259503 5.388348 3.966187 6 7 0 5.281246 7.428706 0.957489 7 7 0 4.376835 6.028879 2.470982 8 7 0 4.959886 7.077848 3.090269 9 7 0 2.045531 7.545525 8.477221 10 7 0 -0.362077 9.394120 15.463711 11 6 0 4.592463 6.285999 1.193332 12 6 0 5.490407 7.901366 2.173727 13 6 0 4.932936 7.176722 4.541275 14 6 0 3.528689 6.933775 5.059555 15 6 0 2.414500 8.012836 4.918588 16 6 0 1.056034 7.523326 4.579232 17 6 0 0.112343 8.380430 4.146415 18 6 0 0.347005 9.811562 4.260683 19 6 0 1.636143 10.187592 4.203206 20 6 0 2.660896 9.352325 4.356318 21 6 0 3.059348 7.586273 6.291725 22 6 0 2.276073 6.926761 7.357084 23 6 0 0.975932 5.536114 8.857420 24 6 0 1.308887 6.770026 9.345534 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334602 6.521075 11.642165 27 6 0 -0.006423 7.050540 12.876468 28 6 0 0.270963 8.394684 13.152905 29 6 0 0.890087 9.199490 12.190658 30 6 0 1.225465 8.659656 10.957986 31 6 0 -0.079698 8.948474 14.433013 32 1 0 4.240155 5.626631 0.413498 33 1 0 6.002615 8.815470 2.436780 34 1 0 0.824408 6.471840 4.695392 35 1 0 -0.477021 10.448586 4.576545 36 1 0 3.686050 8.378499 6.689135 37 1 0 0.399317 4.753530 9.328252 38 1 0 0.125874 5.475461 11.443456 39 1 0 -0.481504 6.430899 13.628522 40 1 0 1.103172 10.239259 12.412126 41 1 0 1.704738 9.273123 10.204451 42 1 0 5.314117 8.155710 4.821085 43 1 0 5.575878 6.399901 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948761 5.275399 0.000000 4 O 2.827018 4.934061 4.195478 0.000000 5 H 3.702183 5.073089 4.277821 0.977930 0.000000 6 N 7.609703 7.033317 3.892794 4.849942 4.159660 7 N 5.593562 5.976945 3.879456 2.771673 1.973410 8 N 5.646101 6.184047 2.862961 2.969151 2.552048 9 N 2.567209 5.636038 5.387351 4.192602 5.145539 10 N 9.353634 11.747385 12.360924 11.736826 12.702563 11 C 6.846679 6.505653 4.324942 4.048404 3.204884 12 C 6.914544 6.812575 2.890987 4.276304 3.808557 13 C 4.691262 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963058 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479938 2.917025 16 C 3.528524 2.338260 3.594809 2.807081 3.128774 17 C 4.628053 1.341141 3.982687 4.132826 4.346223 18 C 5.557220 2.407968 3.567730 5.048788 5.304168 19 C 5.759096 3.568192 2.346883 4.837983 5.071906 20 C 5.091410 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000286 4.699224 2.898057 3.851238 23 C 1.714405 5.956625 7.080396 4.493684 5.400063 24 C 2.543601 6.139997 6.698587 4.927138 5.886536 25 C 3.989322 7.170775 7.764347 6.382784 7.345899 26 C 4.702002 8.073323 9.099632 7.342294 8.292089 27 C 6.078083 9.158651 10.152925 8.677730 9.634431 28 C 6.764621 9.436243 10.048115 9.152253 10.117569 29 C 6.301512 8.688726 8.864911 8.413097 9.369144 30 C 4.985031 7.536738 7.642637 7.028043 7.982733 31 C 8.198353 10.700423 11.314145 10.583362 11.548992 32 H 7.358984 6.765577 5.284485 4.628841 3.693245 33 H 7.415750 7.306745 2.672501 4.961341 4.648539 34 H 2.934997 2.589070 4.469953 2.438557 2.763220 35 H 6.161325 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606573 3.097213 3.329707 4.066619 37 H 2.445288 6.537961 8.108809 5.261946 6.110270 38 H 4.423423 8.101287 9.425843 7.190327 8.107821 39 H 6.776777 9.935848 11.167063 9.469454 10.413585 40 H 7.129247 9.155767 9.016899 9.036729 9.975720 41 H 4.920661 7.095867 6.719845 6.584380 7.511638 42 H 5.275676 6.510884 2.259381 3.356463 3.551138 43 H 4.719974 6.963452 3.799548 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688864 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895385 12.339109 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924403 3.711822 3.270465 3.608100 10.991677 16 C 5.565824 4.207827 4.201847 4.021681 11.134757 17 C 6.147568 5.150025 5.129409 4.815617 11.372504 18 C 6.398112 5.809583 5.488327 5.079282 11.233206 19 C 5.606506 5.273224 4.685767 5.041361 11.463920 20 C 4.703040 4.188583 3.472964 4.541481 11.511486 21 C 5.780635 4.331204 3.757641 2.409539 9.954887 22 C 7.087865 5.393829 5.042955 1.300279 8.874971 23 C 9.193832 7.252278 7.176967 2.307883 7.766439 24 C 9.304451 7.564461 7.249337 1.377683 6.863679 25 C 10.632735 8.976960 8.576167 2.459519 5.388707 26 C 11.809123 10.034565 9.738489 3.740808 4.831560 27 C 13.044713 11.337146 10.974273 4.879436 3.508943 28 C 13.219842 11.685833 11.179298 5.072689 2.596043 29 C 12.190244 10.801958 10.192238 4.226141 3.509797 30 C 10.861609 9.427691 8.851497 2.840421 4.833351 31 C 14.582153 13.094843 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129239 7.331999 14.510172 34 H 5.894992 4.214730 4.477259 4.116573 11.220703 35 H 7.441430 6.893992 6.567408 5.477801 10.938716 36 H 6.024826 4.877573 4.033136 2.565619 9.716584 37 H 10.052834 8.029278 8.069305 3.351046 7.730373 38 H 11.846879 9.943954 9.783202 4.094972 5.635285 39 H 13.955644 12.176033 11.877796 5.845015 3.487529 40 H 12.512563 11.281424 10.571934 4.860835 3.489038 41 H 10.084622 8.801805 8.125688 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125112 43 H 4.147166 2.791326 2.085828 5.110491 12.428370 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124063 2.680293 1.557453 0.000000 16 C 5.049913 5.058956 3.892549 2.586948 1.483311 17 C 5.760105 5.748441 4.984270 3.820740 2.455871 18 C 6.313648 5.870164 5.296402 4.363825 2.818296 19 C 5.746443 4.919448 4.477552 3.860361 2.418093 20 C 4.810175 3.856828 3.151130 2.664018 1.473462 21 C 5.480399 4.792416 2.596563 1.471149 1.575846 22 C 6.615744 6.176487 3.879456 2.616818 2.673010 23 C 8.507635 8.405156 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031586 4.829488 4.729145 25 C 10.202450 9.648817 7.308522 6.184285 5.972967 26 C 11.285510 10.869170 8.485115 7.328251 7.194290 27 C 12.578948 12.061829 9.689614 8.579906 8.373455 28 C 12.890046 12.166689 9.868008 8.845866 8.517308 29 C 11.963996 11.098964 8.885340 7.933998 7.524293 30 C 10.598084 9.794282 7.557686 6.563155 6.189226 31 C 14.290102 13.506022 11.229964 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873779 4.066944 4.436007 34 H 5.147543 5.493077 4.171405 2.767514 2.225507 35 H 7.380578 6.918964 6.322497 5.350972 3.796151 36 H 5.950125 4.885926 2.759038 2.183465 2.210291 37 H 9.279431 9.328199 7.024294 5.724352 5.842018 38 H 11.210371 10.981398 8.581505 7.379703 7.365459 39 H 13.431309 13.001474 10.604266 9.474267 9.314092 40 H 12.396159 11.381494 9.273431 8.418412 7.926516 41 H 9.922809 8.983627 6.847461 5.938797 5.480186 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092062 4.135611 4.650923 4.581428 3.877634 23 C 4.717872 5.570412 6.309120 6.613156 6.136977 24 C 4.832083 5.572788 6.002656 6.183074 5.778276 25 C 6.092419 6.659708 6.901209 7.105749 6.848084 26 C 7.170076 7.726116 8.081692 8.394967 8.155440 27 C 8.378333 8.831565 9.054276 9.368276 9.219857 28 C 8.653523 9.007898 9.004718 9.229049 9.165632 29 C 7.795568 8.123152 7.972082 8.082843 8.033431 30 C 6.481394 6.907570 6.852186 6.937601 6.791339 31 C 10.020875 10.304061 10.217794 10.446458 10.450538 32 H 5.575788 6.209420 6.889927 6.476506 5.649838 33 H 5.543320 6.148774 6.025342 4.906023 3.891006 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385979 4.370386 3.695238 2.727877 37 H 5.536807 6.331524 7.160076 7.571319 7.140293 38 H 7.223331 7.854033 8.393027 8.769624 8.466637 39 H 9.243758 9.698643 9.993584 10.365026 10.216809 40 H 8.290522 8.529887 8.197606 8.226366 8.252830 41 H 5.926694 6.327119 6.120600 6.070907 5.926313 42 H 4.311574 5.250155 5.265747 4.247095 2.947452 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332212 9.053350 9.470002 10.900773 33 H 5.003434 6.454745 8.788989 8.599175 9.773286 34 H 2.963984 3.065761 4.268608 4.684811 6.032758 35 H 4.862158 5.264425 6.676028 6.282080 6.995321 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199405 7.343642 43 H 3.082649 4.110010 6.087921 6.127013 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922094 13.243359 13.627512 12.754990 11.378656 33 H 11.051232 12.174178 12.159944 11.019236 9.770179 34 H 6.964193 8.243493 8.690981 7.976428 6.645862 35 H 8.124473 8.980919 8.850533 7.836067 6.842626 36 H 6.262167 7.326726 7.310499 6.225608 4.935242 37 H 2.912490 4.246260 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602019 9.716931 9.742163 8.658645 7.391386 43 H 8.490045 9.705122 9.958723 9.056270 7.743259 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088230 5.542231 6.116189 0.000000 35 H 9.977884 7.926787 7.016505 4.185971 0.000000 36 H 8.629796 6.874840 4.862093 3.974840 5.106805 37 H 6.624621 9.746136 9.766713 4.959504 7.468624 38 H 4.587105 11.773280 11.261081 6.856900 8.499995 39 H 2.673357 14.056235 13.152379 9.028172 9.903540 40 H 2.673816 13.231934 11.204430 8.591807 7.996072 41 H 4.601125 10.751186 8.889202 6.242748 6.149400 42 H 11.050379 5.193886 2.567922 4.796739 6.233326 43 H 11.319858 4.805309 3.522064 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611055 2.251676 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548764 6.332371 4.958548 4.300514 0.000000 41 H 4.133207 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829348 10.683405 8.927325 43 H 3.234455 6.967945 8.516917 10.571816 9.498282 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120488 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489738278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000064 -0.000038 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3274 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1769 1272. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000000301 -0.000000855 2 9 -0.000000397 0.000000627 0.000000376 3 9 -0.000000576 0.000001425 0.000000622 4 8 0.000000155 0.000000843 -0.000000836 5 1 0.000000103 0.000001331 -0.000000878 6 7 -0.000000443 0.000002760 -0.000000242 7 7 -0.000000179 0.000001869 -0.000000908 8 7 -0.000000208 0.000002002 -0.000000387 9 7 0.000000117 -0.000000655 0.000000165 10 7 0.000000466 -0.000003607 0.000001004 11 6 -0.000000249 0.000002501 -0.000000643 12 6 -0.000000461 0.000002390 -0.000000301 13 6 -0.000000098 0.000001357 -0.000000372 14 6 -0.000000110 0.000000849 -0.000000406 15 6 -0.000000346 0.000000735 0.000000212 16 6 -0.000000237 0.000000717 0.000000093 17 6 -0.000000196 0.000000428 0.000000520 18 6 -0.000000512 0.000000918 0.000000958 19 6 -0.000000635 0.000000867 0.000001010 20 6 -0.000000462 0.000001125 0.000000580 21 6 -0.000000053 0.000000451 -0.000000105 22 6 0.000000123 -0.000000160 -0.000000237 23 6 0.000000502 -0.000000828 -0.000000691 24 6 0.000000382 -0.000000994 -0.000000240 25 6 0.000000359 -0.000001633 -0.000000052 26 6 0.000000610 -0.000002061 -0.000000307 27 6 0.000000643 -0.000002423 0.000000078 28 6 0.000000377 -0.000002574 0.000000583 29 6 0.000000096 -0.000002264 0.000000825 30 6 0.000000115 -0.000001701 0.000000493 31 6 0.000000472 -0.000003332 0.000000345 32 1 -0.000000197 0.000002762 -0.000000890 33 1 -0.000000595 0.000002281 0.000000156 34 1 0.000000009 0.000000667 -0.000000319 35 1 -0.000000717 0.000000483 0.000001296 36 1 -0.000000127 0.000000349 0.000000188 37 1 0.000000655 -0.000001188 -0.000000919 38 1 0.000000742 -0.000002046 -0.000000614 39 1 0.000000795 -0.000002971 -0.000000220 40 1 0.000000024 -0.000002267 0.000001055 41 1 -0.000000022 -0.000001304 0.000000648 42 1 -0.000000285 0.000001313 -0.000000047 43 1 0.000000043 0.000001261 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003607 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000072 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -6.78D-11 DEPred=-3.87D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.12913314D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43893 0.56107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74883 R13 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-0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.953576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606800 5.318290 7.278265 2 9 0 -1.117589 7.949360 3.829981 3 9 0 3.886689 9.618562 3.858103 4 8 0 3.104089 5.630777 4.900761 5 1 0 3.259503 5.388348 3.966190 6 7 0 5.281271 7.428694 0.957501 7 7 0 4.376853 6.028869 2.470993 8 7 0 4.959893 7.077846 3.090280 9 7 0 2.045518 7.545531 8.477219 10 7 0 -0.362032 9.394100 15.463736 11 6 0 4.592492 6.285983 1.193344 12 6 0 5.490417 7.901361 2.173738 13 6 0 4.932929 7.176726 4.541286 14 6 0 3.528679 6.933779 5.059555 15 6 0 2.414491 8.012841 4.918580 16 6 0 1.056027 7.523330 4.579215 17 6 0 0.112339 8.380433 4.146390 18 6 0 0.347000 9.811566 4.260657 19 6 0 1.636138 10.187595 4.203187 20 6 0 2.660891 9.352328 4.356307 21 6 0 3.059330 7.586280 6.291722 22 6 0 2.276051 6.926770 7.357078 23 6 0 0.975902 5.536127 8.857410 24 6 0 1.308871 6.770033 9.345531 25 6 0 0.949581 7.317672 10.667251 26 6 0 0.334618 6.521069 11.642174 27 6 0 -0.006395 7.050529 12.876483 28 6 0 0.270982 8.394675 13.152917 29 6 0 0.890085 9.199489 12.190664 30 6 0 1.225452 8.659660 10.957987 31 6 0 -0.079665 8.948459 14.433033 32 1 0 4.240196 5.626610 0.413510 33 1 0 6.002618 8.815470 2.436792 34 1 0 0.824400 6.471844 4.695375 35 1 0 -0.477027 10.448591 4.576512 36 1 0 3.686031 8.378506 6.689134 37 1 0 0.399280 4.753547 9.328240 38 1 0 0.125900 5.475453 11.443467 39 1 0 -0.481458 6.430882 13.628542 40 1 0 1.103164 10.239259 12.412131 41 1 0 1.704709 9.273133 10.204446 42 1 0 5.314106 8.155716 4.821094 43 1 0 5.575870 6.399908 4.964219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122059 0.000000 3 F 5.948760 5.275397 0.000000 4 O 2.827021 4.934061 4.195478 0.000000 5 H 3.702185 5.073092 4.277821 0.977930 0.000000 6 N 7.609705 7.033324 3.892798 4.849942 4.159660 7 N 5.593567 5.976958 3.879463 2.771675 1.973412 8 N 5.646104 6.184050 2.862963 2.969151 2.552047 9 N 2.567210 5.636058 5.387356 4.192602 5.145540 10 N 9.353633 11.747442 12.360936 11.736824 12.702563 11 C 6.846682 6.505667 4.324949 4.048405 3.204885 12 C 6.914545 6.812576 2.890988 4.276304 3.808556 13 C 4.691266 6.140984 2.742977 2.421537 2.515827 14 C 3.350537 4.912337 2.963059 1.379604 1.912135 15 C 3.671660 3.696575 2.422874 2.479938 2.917028 16 C 3.528515 2.338260 3.594808 2.807081 3.128777 17 C 4.628043 1.341141 3.982686 4.132826 4.346226 18 C 5.557210 2.407968 3.567730 5.048789 5.304171 19 C 5.759088 3.568191 2.346882 4.837983 5.071907 20 C 5.091406 4.064756 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276765 2.400160 3.206099 22 C 1.743937 5.000290 4.699226 2.898058 3.851239 23 C 1.714405 5.956630 7.080398 4.493685 5.400065 24 C 2.543601 6.140017 6.698592 4.927138 5.886537 25 C 3.989321 7.170807 7.764354 6.382783 7.345899 26 C 4.702002 8.073368 9.099639 7.342290 8.292088 27 C 6.078083 9.158703 10.152934 8.677727 9.634430 28 C 6.764621 9.436291 10.048125 9.152252 10.117569 29 C 6.301511 8.688763 8.864921 8.413097 9.369146 30 C 4.985031 7.536765 7.642645 7.028043 7.982735 31 C 8.198353 10.700476 11.314157 10.583360 11.548992 32 H 7.358988 6.765597 5.284494 4.628842 3.693246 33 H 7.415750 7.306741 2.672496 4.961339 4.648537 34 H 2.934989 2.589069 4.469952 2.438557 2.763222 35 H 6.161314 2.685848 4.499675 6.011727 6.319826 36 H 3.746358 5.606575 3.097215 3.329707 4.066619 37 H 2.445289 6.537963 8.108810 5.261948 6.110272 38 H 4.423422 8.101336 9.425849 7.190322 8.107818 39 H 6.776777 9.935907 11.167072 9.469450 10.413583 40 H 7.129247 9.155800 9.016910 9.036730 9.975723 41 H 4.920661 7.095882 6.719853 6.584383 7.511642 42 H 5.275679 6.510882 2.259378 3.356463 3.551138 43 H 4.719981 6.963453 3.799547 2.589458 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618923 6.142591 0.000000 10 N 15.688867 14.233523 13.667126 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422444 12 C 1.321511 2.198775 1.341523 7.192206 14.598064 13 C 3.609480 2.431648 1.454621 4.895379 12.339096 14 C 4.488137 2.870352 2.438683 3.775504 11.377073 15 C 4.924409 3.711831 3.270468 3.608107 10.991691 16 C 5.565829 4.207838 4.201851 4.021694 11.134786 17 C 6.147575 5.150038 5.129413 4.815634 11.372549 18 C 6.398121 5.809596 5.488331 5.079299 11.233254 19 C 5.606515 5.273236 4.685770 5.041373 11.463956 20 C 4.703046 4.188593 3.472967 4.541489 11.511507 21 C 5.780637 4.331208 3.757642 2.409539 9.954887 22 C 7.087868 5.393832 5.042955 1.300279 8.874970 23 C 9.193834 7.252282 7.176968 2.307883 7.766438 24 C 9.304453 7.564464 7.249336 1.377683 6.863678 25 C 10.632737 8.976962 8.576164 2.459519 5.388706 26 C 11.809123 10.034565 9.738483 3.740807 4.831560 27 C 13.044714 11.337146 10.974266 4.879435 3.508943 28 C 13.219845 11.685835 11.179293 5.072689 2.596043 29 C 12.190250 10.801962 10.192237 4.226142 3.509796 30 C 10.861614 9.427696 8.851497 2.840422 4.833351 31 C 14.582156 13.094845 12.552066 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574513 16.182824 33 H 2.152160 3.226364 2.129239 7.331995 14.510163 34 H 5.894995 4.214739 4.477261 4.116586 11.220731 35 H 7.441439 6.894005 6.567412 5.477819 10.938776 36 H 6.024828 4.877575 4.033136 2.565615 9.716578 37 H 10.052837 8.029283 8.069306 3.351046 7.730371 38 H 11.846876 9.943951 9.783193 4.094969 5.635285 39 H 13.955643 12.176031 11.877787 5.845013 3.487529 40 H 12.512570 11.281430 10.571934 4.860837 3.489038 41 H 10.084629 8.801812 8.125692 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941988 12.125096 43 H 4.147166 2.791324 2.085827 5.110480 12.428343 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621129 1.516426 0.000000 15 C 4.647914 4.124064 2.680293 1.557453 0.000000 16 C 5.049924 5.058957 3.892550 2.586948 1.483312 17 C 5.760119 5.748443 4.984270 3.820740 2.455872 18 C 6.313663 5.870166 5.296402 4.363825 2.818296 19 C 5.746456 4.919450 4.477552 3.860361 2.418093 20 C 4.810186 3.856829 3.151130 2.664018 1.473462 21 C 5.480403 4.792416 2.596562 1.471149 1.575846 22 C 6.615749 6.176487 3.879455 2.616818 2.673012 23 C 8.507639 8.405156 6.081000 4.784747 4.870117 24 C 8.801967 8.378535 6.031581 4.829487 4.729150 25 C 10.202455 9.648815 7.308514 6.184284 5.972976 26 C 11.285513 10.869165 8.485102 7.328248 7.194301 27 C 12.578952 12.061824 9.689600 8.579903 8.373467 28 C 12.890052 12.166686 9.867997 8.845864 8.517320 29 C 11.964004 11.098964 8.885333 7.933998 7.524305 30 C 10.598092 9.794283 7.557681 6.563156 6.189235 31 C 14.290108 13.506018 11.229951 10.244079 9.880335 32 H 1.080290 3.136232 4.463325 4.878594 5.415067 33 H 3.151653 1.080343 2.873779 4.066942 4.436004 34 H 5.147551 5.493077 4.171405 2.767514 2.225507 35 H 7.380593 6.918966 6.322497 5.350972 3.796151 36 H 5.950128 4.885926 2.759036 2.183465 2.210291 37 H 9.279436 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981391 8.581489 7.379698 7.365469 39 H 13.431311 13.001467 10.604250 9.474262 9.314106 40 H 12.396168 11.381496 9.273425 8.418414 7.926527 41 H 9.922818 8.983630 6.847460 5.938800 5.480193 42 H 4.144538 2.665385 1.087203 2.176636 2.904769 43 H 3.898655 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092065 4.135615 4.650926 4.581430 3.877636 23 C 4.717875 5.570416 6.309123 6.613158 6.136979 24 C 4.832096 5.572804 6.002671 6.183084 5.778284 25 C 6.092438 6.659734 6.901236 7.105768 6.848096 26 C 7.170100 7.726152 8.081728 8.394992 8.155454 27 C 8.378361 8.831606 9.054318 9.368306 9.219874 28 C 8.653549 9.007936 9.004758 9.229079 9.165649 29 C 7.795588 8.123182 7.972114 8.082867 8.033447 30 C 6.481410 6.907593 6.852211 6.937620 6.791351 31 C 10.020903 10.304103 10.217839 10.446491 10.450558 32 H 5.575803 6.209440 6.889947 6.476523 5.649852 33 H 5.543317 6.148769 6.025338 4.906019 3.891001 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370387 3.695239 2.727879 37 H 5.536808 6.331525 7.160076 7.571319 7.140293 38 H 7.223356 7.854070 8.393064 8.769649 8.466650 39 H 9.243788 9.698689 9.993630 10.365058 10.216827 40 H 8.290540 8.529915 8.197636 8.226390 8.252846 41 H 5.926704 6.327132 6.120614 6.070919 5.926322 42 H 4.311572 5.250152 5.265744 4.247091 2.947449 43 H 4.673251 5.868687 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307783 7.332218 9.053356 9.470009 10.900781 33 H 5.003432 6.454742 8.788987 8.599171 9.773281 34 H 2.963985 3.065765 4.268613 4.684824 6.032777 35 H 4.862159 5.264429 6.676031 6.282098 6.995352 36 H 1.085500 2.131133 4.486127 3.910821 4.943575 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868844 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199399 7.343632 43 H 3.082647 4.110007 6.087919 6.127003 7.400635 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922101 13.243367 13.627522 12.755001 11.378667 33 H 11.051224 12.174169 12.159937 11.019232 9.770176 34 H 6.964217 8.243520 8.691006 7.976448 6.645878 35 H 8.124516 8.980970 8.850582 7.836106 6.842654 36 H 6.262160 7.326719 7.310494 6.225605 4.935241 37 H 2.912491 4.246260 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602005 9.716916 9.742150 8.658636 7.391380 43 H 8.490022 9.705096 9.958700 9.056254 7.743246 31 32 33 34 35 31 C 0.000000 32 H 15.041373 0.000000 33 H 13.450711 4.167569 0.000000 34 H 10.088257 5.542242 6.116185 0.000000 35 H 9.977940 7.926808 7.016501 4.185971 0.000000 36 H 8.629790 6.874844 4.862090 3.974842 5.106806 37 H 6.624619 9.746142 9.766712 4.959507 7.468624 38 H 4.587105 11.773284 11.261070 6.856926 8.500040 39 H 2.673356 14.056242 13.152368 9.028202 9.903597 40 H 2.673816 13.231947 11.204428 8.591825 7.996108 41 H 4.601125 10.751198 8.889203 6.242758 6.149415 42 H 11.050365 5.193886 2.567921 4.796737 6.233323 43 H 11.319832 4.805306 3.522065 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611046 2.251681 0.000000 39 H 8.325659 4.699123 2.460952 0.000000 40 H 6.548763 6.332367 4.958548 4.300514 0.000000 41 H 4.133209 4.785242 4.295367 4.958039 2.483773 42 H 2.487938 7.486297 8.829332 10.683387 8.927319 43 H 3.234450 6.967946 8.516891 10.571787 9.498268 41 42 43 41 H 0.000000 42 H 6.576994 0.000000 43 H 7.120483 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267949 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5480525625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000039 0.000022 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2647 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2772 1243. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000000165 -0.000000765 2 9 -0.000000223 0.000000641 0.000000449 3 9 -0.000000580 0.000001419 0.000000602 4 8 0.000000087 0.000000904 -0.000000767 5 1 0.000000116 0.000001241 -0.000000987 6 7 -0.000000508 0.000002689 -0.000000362 7 7 -0.000000112 0.000002163 -0.000000659 8 7 -0.000000236 0.000001781 -0.000000429 9 7 0.000000209 -0.000000598 -0.000000072 10 7 0.000000399 -0.000003631 0.000000829 11 6 -0.000000273 0.000002540 -0.000000779 12 6 -0.000000471 0.000002304 -0.000000038 13 6 -0.000000127 0.000001307 -0.000000408 14 6 0.000000037 0.000001101 -0.000000342 15 6 -0.000000188 0.000000708 0.000000017 16 6 -0.000000186 0.000000676 0.000000047 17 6 -0.000000518 0.000000989 0.000000411 18 6 -0.000000611 0.000000493 0.000001019 19 6 -0.000000721 0.000000979 0.000001030 20 6 -0.000000466 0.000001048 0.000000662 21 6 -0.000000061 0.000000301 0.000000057 22 6 0.000000150 -0.000000138 -0.000000325 23 6 0.000000470 -0.000000989 -0.000000632 24 6 0.000000289 -0.000001094 -0.000000285 25 6 0.000000371 -0.000001604 0.000000027 26 6 0.000000520 -0.000002087 -0.000000151 27 6 0.000000596 -0.000002604 -0.000000077 28 6 0.000000376 -0.000002672 0.000000477 29 6 0.000000190 -0.000002218 0.000000714 30 6 0.000000216 -0.000001601 0.000000491 31 6 0.000000446 -0.000003156 0.000000758 32 1 -0.000000265 0.000002786 -0.000000941 33 1 -0.000000556 0.000002314 0.000000115 34 1 -0.000000014 0.000000550 -0.000000295 35 1 -0.000000602 0.000000437 0.000001287 36 1 -0.000000159 0.000000347 0.000000137 37 1 0.000000658 -0.000001200 -0.000000923 38 1 0.000000707 -0.000002037 -0.000000639 39 1 0.000000738 -0.000002948 -0.000000228 40 1 0.000000046 -0.000002223 0.000001081 41 1 0.000000017 -0.000001315 0.000000678 42 1 -0.000000234 0.000001273 -0.000000051 43 1 -0.000000007 0.000001291 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000050 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 4.55D-13 DEPred=-2.95D-11 R=-1.54D-02 Trust test=-1.54D-02 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.47330158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62975 0.37025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 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0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.990685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606815 5.318284 7.278270 2 9 0 -1.117587 7.949359 3.829993 3 9 0 3.886690 9.618562 3.858105 4 8 0 3.104093 5.630775 4.900762 5 1 0 3.259503 5.388348 3.966189 6 7 0 5.281260 7.428699 0.957496 7 7 0 4.376845 6.028873 2.470989 8 7 0 4.959890 7.077847 3.090276 9 7 0 2.045523 7.545529 8.477220 10 7 0 -0.362050 9.394107 15.463726 11 6 0 4.592479 6.285990 1.193340 12 6 0 5.490413 7.901363 2.173734 13 6 0 4.932932 7.176724 4.541282 14 6 0 3.528683 6.933778 5.059555 15 6 0 2.414495 8.012839 4.918583 16 6 0 1.056031 7.523328 4.579222 17 6 0 0.112341 8.380432 4.146399 18 6 0 0.347003 9.811564 4.260666 19 6 0 1.636141 10.187594 4.203194 20 6 0 2.660894 9.352327 4.356311 21 6 0 3.059338 7.586278 6.291723 22 6 0 2.276060 6.926767 7.357081 23 6 0 0.975914 5.536122 8.857414 24 6 0 1.308877 6.770030 9.345532 25 6 0 0.949583 7.317671 10.667250 26 6 0 0.334613 6.521071 11.642171 27 6 0 -0.006405 7.050533 12.876477 28 6 0 0.270974 8.394678 13.152912 29 6 0 0.890085 9.199489 12.190662 30 6 0 1.225456 8.659659 10.957986 31 6 0 -0.079678 8.948464 14.433025 32 1 0 4.240177 5.626619 0.413506 33 1 0 6.002617 8.815469 2.436787 34 1 0 0.824403 6.471842 4.695382 35 1 0 -0.477024 10.448589 4.576524 36 1 0 3.686039 8.378503 6.689134 37 1 0 0.399294 4.753540 9.328244 38 1 0 0.125892 5.475456 11.443463 39 1 0 -0.481475 6.430888 13.628535 40 1 0 1.103164 10.239260 12.412128 41 1 0 1.704718 9.273130 10.204447 42 1 0 5.314111 8.155713 4.821091 43 1 0 5.575873 6.399905 4.964212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948760 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702184 5.073090 4.277821 0.977930 0.000000 6 N 7.609703 7.033319 3.892796 4.849941 4.159660 7 N 5.593564 5.976951 3.879460 2.771674 1.973411 8 N 5.646102 6.184048 2.862962 2.969151 2.552047 9 N 2.567210 5.636050 5.387354 4.192602 5.145539 10 N 9.353633 11.747420 12.360931 11.736824 12.702563 11 C 6.846680 6.505659 4.324945 4.048404 3.204884 12 C 6.914544 6.812575 2.890987 4.276304 3.808556 13 C 4.691265 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479938 2.917026 16 C 3.528519 2.338260 3.594809 2.807081 3.128776 17 C 4.628047 1.341141 3.982686 4.132826 4.346224 18 C 5.557214 2.407968 3.567730 5.048789 5.304169 19 C 5.759091 3.568192 2.346883 4.837983 5.071906 20 C 5.091407 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276765 2.400160 3.206098 22 C 1.743937 5.000289 4.699226 2.898057 3.851238 23 C 1.714405 5.956628 7.080397 4.493684 5.400064 24 C 2.543601 6.140009 6.698590 4.927138 5.886536 25 C 3.989321 7.170795 7.764351 6.382783 7.345898 26 C 4.702002 8.073352 9.099636 7.342291 8.292088 27 C 6.078083 9.158684 10.152931 8.677727 9.634430 28 C 6.764621 9.436272 10.048121 9.152252 10.117569 29 C 6.301511 8.688748 8.864918 8.413097 9.369145 30 C 4.985031 7.536754 7.642642 7.028043 7.982734 31 C 8.198353 10.700455 11.314152 10.583360 11.548991 32 H 7.358985 6.765586 5.284489 4.628841 3.693245 33 H 7.415749 7.306742 2.672499 4.961340 4.648538 34 H 2.934992 2.589070 4.469953 2.438557 2.763221 35 H 6.161319 2.685848 4.499675 6.011727 6.319824 36 H 3.746357 5.606574 3.097214 3.329707 4.066619 37 H 2.445288 6.537962 8.108809 5.261946 6.110270 38 H 4.423423 8.101318 9.425847 7.190323 8.107819 39 H 6.776777 9.935885 11.167069 9.469451 10.413583 40 H 7.129247 9.155786 9.016906 9.036729 9.975721 41 H 4.920661 7.095875 6.719850 6.584382 7.511641 42 H 5.275678 6.510883 2.259379 3.356463 3.551138 43 H 4.719978 6.963453 3.799548 2.589457 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618921 6.142591 0.000000 10 N 15.688866 14.233522 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422441 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431648 1.454621 4.895381 12.339101 14 C 4.488136 2.870350 2.438682 3.775505 11.377073 15 C 4.924406 3.711826 3.270467 3.608104 10.991686 16 C 5.565826 4.207832 4.201849 4.021689 11.134774 17 C 6.147571 5.150031 5.129411 4.815627 11.372532 18 C 6.398116 5.809589 5.488329 5.079293 11.233236 19 C 5.606510 5.273230 4.685768 5.041369 11.463942 20 C 4.703043 4.188588 3.472966 4.541486 11.511499 21 C 5.780636 4.331206 3.757641 2.409539 9.954887 22 C 7.087866 5.393830 5.042955 1.300279 8.874970 23 C 9.193832 7.252280 7.176967 2.307883 7.766438 24 C 9.304452 7.564462 7.249336 1.377683 6.863678 25 C 10.632736 8.976961 8.576165 2.459519 5.388706 26 C 11.809123 10.034564 9.738485 3.740807 4.831559 27 C 13.044713 11.337145 10.974269 4.879436 3.508943 28 C 13.219844 11.685833 11.179295 5.072689 2.596043 29 C 12.190248 10.801960 10.192237 4.226141 3.509796 30 C 10.861612 9.427694 8.851497 2.840422 4.833351 31 C 14.582155 13.094843 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182818 33 H 2.152160 3.226364 2.129239 7.331997 14.510167 34 H 5.894993 4.214734 4.477260 4.116581 11.220720 35 H 7.441434 6.893998 6.567410 5.477813 10.938753 36 H 6.024827 4.877574 4.033136 2.565617 9.716580 37 H 10.052835 8.029280 8.069305 3.351046 7.730372 38 H 11.846877 9.943951 9.783196 4.094970 5.635285 39 H 13.955643 12.176030 11.877790 5.845013 3.487529 40 H 12.512567 11.281427 10.571934 4.860836 3.489038 41 H 10.084627 8.801809 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125103 43 H 4.147166 2.791325 2.085828 5.110485 12.428354 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647909 4.124063 2.680293 1.557453 0.000000 16 C 5.049918 5.058956 3.892550 2.586948 1.483312 17 C 5.760112 5.748441 4.984270 3.820740 2.455872 18 C 6.313655 5.870165 5.296402 4.363825 2.818296 19 C 5.746449 4.919449 4.477552 3.860361 2.418093 20 C 4.810180 3.856828 3.151130 2.664018 1.473462 21 C 5.480400 4.792416 2.596563 1.471149 1.575846 22 C 6.615746 6.176487 3.879455 2.616818 2.673011 23 C 8.507637 8.405156 6.081000 4.784747 4.870116 24 C 8.801964 8.378535 6.031583 4.829487 4.729148 25 C 10.202452 9.648816 7.308517 6.184284 5.972972 26 C 11.285511 10.869167 8.485107 7.328249 7.194297 27 C 12.578949 12.061826 9.689606 8.579904 8.373462 28 C 12.890049 12.166687 9.868001 8.845865 8.517316 29 C 11.964000 11.098964 8.885337 7.933998 7.524300 30 C 10.598088 9.794283 7.557683 6.563155 6.189231 31 C 14.290105 13.506020 11.229956 10.244080 9.880329 32 H 1.080290 3.136232 4.463325 4.878592 5.415061 33 H 3.151653 1.080343 2.873779 4.066943 4.436006 34 H 5.147547 5.493076 4.171405 2.767514 2.225507 35 H 7.380585 6.918965 6.322497 5.350972 3.796151 36 H 5.950127 4.885926 2.759037 2.183465 2.210291 37 H 9.279433 9.328199 7.024294 5.724353 5.842018 38 H 11.210370 10.981393 8.581495 7.379700 7.365465 39 H 13.431310 13.001469 10.604256 9.474264 9.314101 40 H 12.396164 11.381496 9.273428 8.418413 7.926522 41 H 9.922814 8.983629 6.847461 5.938799 5.480190 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898656 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092064 4.135614 4.650925 4.581429 3.877635 23 C 4.717874 5.570414 6.309122 6.613158 6.136978 24 C 4.832091 5.572798 6.002665 6.183080 5.778281 25 C 6.092431 6.659724 6.901226 7.105761 6.848091 26 C 7.170091 7.726139 8.081714 8.394983 8.155449 27 C 8.378350 8.831591 9.054302 9.368295 9.219868 28 C 8.653539 9.007921 9.004743 9.229068 9.165642 29 C 7.795580 8.123170 7.972101 8.082858 8.033441 30 C 6.481403 6.907583 6.852201 6.937612 6.791346 31 C 10.020892 10.304087 10.217822 10.446479 10.450550 32 H 5.575795 6.209429 6.889936 6.476514 5.649845 33 H 5.543318 6.148771 6.025340 4.906020 3.891003 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370387 3.695239 2.727878 37 H 5.536808 6.331525 7.160076 7.571319 7.140293 38 H 7.223347 7.854057 8.393050 8.769640 8.466645 39 H 9.243777 9.698672 9.993613 10.365046 10.216820 40 H 8.290532 8.529903 8.197624 8.226381 8.252840 41 H 5.926699 6.327126 6.120608 6.070914 5.926318 42 H 4.311573 5.250154 5.265746 4.247093 2.947450 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332215 9.053352 9.470005 10.900777 33 H 5.003433 6.454743 8.788988 8.599173 9.773283 34 H 2.963984 3.065763 4.268611 4.684819 6.032769 35 H 4.862159 5.264428 6.676030 6.282092 6.995341 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478743 6.199402 7.343636 43 H 3.082648 4.110008 6.087920 6.127007 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922097 13.243363 13.627517 12.754996 11.378662 33 H 11.051227 12.174173 12.159940 11.019234 9.770178 34 H 6.964208 8.243509 8.690996 7.976440 6.645871 35 H 8.124501 8.980951 8.850564 7.836091 6.842643 36 H 6.262162 7.326722 7.310496 6.225607 4.935242 37 H 2.912491 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602011 9.716922 9.742155 8.658640 7.391383 43 H 8.490031 9.705106 9.958709 9.056261 7.743252 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450715 4.167569 0.000000 34 H 10.088246 5.542236 6.116187 0.000000 35 H 9.977919 7.926797 7.016502 4.185971 0.000000 36 H 8.629793 6.874842 4.862091 3.974841 5.106806 37 H 6.624620 9.746138 9.766713 4.959505 7.468625 38 H 4.587105 11.773281 11.261075 6.856916 8.500024 39 H 2.673357 14.056238 13.152372 9.028190 9.903577 40 H 2.673816 13.231940 11.204430 8.591817 7.996093 41 H 4.601124 10.751192 8.889203 6.242753 6.149408 42 H 11.050371 5.193886 2.567922 4.796738 6.233324 43 H 11.319843 4.805308 3.522064 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611049 2.251680 0.000000 39 H 8.325662 4.699122 2.460952 0.000000 40 H 6.548764 6.332368 4.958548 4.300514 0.000000 41 H 4.133209 4.785243 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829338 10.683394 8.927323 43 H 3.234453 6.967945 8.516901 10.571798 9.498275 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120487 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267954 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484827134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000015 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2460 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000000216 -0.000000799 2 9 -0.000000321 0.000000624 0.000000408 3 9 -0.000000591 0.000001428 0.000000630 4 8 0.000000124 0.000000909 -0.000000802 5 1 0.000000113 0.000001268 -0.000000944 6 7 -0.000000473 0.000002699 -0.000000311 7 7 -0.000000131 0.000002063 -0.000000769 8 7 -0.000000216 0.000001873 -0.000000434 9 7 0.000000147 -0.000000626 -0.000000001 10 7 0.000000440 -0.000003641 0.000000859 11 6 -0.000000247 0.000002514 -0.000000733 12 6 -0.000000488 0.000002346 -0.000000134 13 6 -0.000000157 0.000001325 -0.000000386 14 6 -0.000000028 0.000001004 -0.000000348 15 6 -0.000000254 0.000000742 0.000000106 16 6 -0.000000177 0.000000694 0.000000067 17 6 -0.000000356 0.000000760 0.000000462 18 6 -0.000000585 0.000000682 0.000000985 19 6 -0.000000651 0.000000906 0.000001039 20 6 -0.000000492 0.000001047 0.000000608 21 6 -0.000000053 0.000000365 -0.000000020 22 6 0.000000159 -0.000000141 -0.000000284 23 6 0.000000469 -0.000000907 -0.000000653 24 6 0.000000348 -0.000001065 -0.000000222 25 6 0.000000358 -0.000001610 0.000000010 26 6 0.000000588 -0.000002066 -0.000000270 27 6 0.000000590 -0.000002712 -0.000000062 28 6 0.000000410 -0.000002685 0.000000409 29 6 0.000000236 -0.000002137 0.000000618 30 6 0.000000162 -0.000001694 0.000000451 31 6 0.000000371 -0.000003091 0.000000904 32 1 -0.000000223 0.000002770 -0.000000918 33 1 -0.000000575 0.000002300 0.000000130 34 1 -0.000000005 0.000000611 -0.000000310 35 1 -0.000000649 0.000000457 0.000001301 36 1 -0.000000157 0.000000332 0.000000155 37 1 0.000000654 -0.000001193 -0.000000922 38 1 0.000000725 -0.000002026 -0.000000616 39 1 0.000000753 -0.000002958 -0.000000187 40 1 0.000000031 -0.000002213 0.000001097 41 1 -0.000000010 -0.000001309 0.000000680 42 1 -0.000000255 0.000001287 -0.000000054 43 1 0.000000020 0.000001281 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000026 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -7.28D-12 DEPred=-6.99D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.04575417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68937 0.31063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 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0.00000 0.00000 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.233590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606810 5.318286 7.278268 2 9 0 -1.117589 7.949361 3.829992 3 9 0 3.886689 9.618562 3.858103 4 8 0 3.104091 5.630775 4.900761 5 1 0 3.259503 5.388348 3.966189 6 7 0 5.281265 7.428696 0.957497 7 7 0 4.376848 6.028872 2.470990 8 7 0 4.959891 7.077846 3.090277 9 7 0 2.045522 7.545529 8.477220 10 7 0 -0.362045 9.394106 15.463729 11 6 0 4.592484 6.285987 1.193341 12 6 0 5.490415 7.901362 2.173735 13 6 0 4.932931 7.176725 4.541283 14 6 0 3.528682 6.933778 5.059555 15 6 0 2.414494 8.012840 4.918582 16 6 0 1.056029 7.523329 4.579220 17 6 0 0.112340 8.380433 4.146398 18 6 0 0.347002 9.811566 4.260667 19 6 0 1.636140 10.187595 4.203194 20 6 0 2.660893 9.352327 4.356310 21 6 0 3.059335 7.586278 6.291722 22 6 0 2.276058 6.926768 7.357080 23 6 0 0.975910 5.536123 8.857412 24 6 0 1.308875 6.770031 9.345531 25 6 0 0.949583 7.317671 10.667250 26 6 0 0.334615 6.521070 11.642171 27 6 0 -0.006401 7.050532 12.876479 28 6 0 0.270976 8.394677 13.152913 29 6 0 0.890084 9.199489 12.190662 30 6 0 1.225454 8.659660 10.957986 31 6 0 -0.079675 8.948463 14.433027 32 1 0 4.240185 5.626615 0.413507 33 1 0 6.002618 8.815469 2.436788 34 1 0 0.824402 6.471843 4.695378 35 1 0 -0.477025 10.448590 4.576526 36 1 0 3.686036 8.378504 6.689134 37 1 0 0.399290 4.753542 9.328243 38 1 0 0.125896 5.475455 11.443464 39 1 0 -0.481469 6.430886 13.628537 40 1 0 1.103163 10.239260 12.412128 41 1 0 1.704714 9.273131 10.204446 42 1 0 5.314109 8.155715 4.821091 43 1 0 5.575872 6.399907 4.964214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122062 0.000000 3 F 5.948761 5.275397 0.000000 4 O 2.827020 4.934062 4.195478 0.000000 5 H 3.702184 5.073092 4.277821 0.977930 0.000000 6 N 7.609704 7.033324 3.892797 4.849942 4.159660 7 N 5.593565 5.976956 3.879461 2.771674 1.973411 8 N 5.646103 6.184050 2.862963 2.969151 2.552047 9 N 2.567210 5.636051 5.387356 4.192602 5.145539 10 N 9.353634 11.747423 12.360933 11.736824 12.702563 11 C 6.846681 6.505665 4.324946 4.048405 3.204884 12 C 6.914545 6.812577 2.890988 4.276304 3.808556 13 C 4.691265 6.140985 2.742978 2.421537 2.515828 14 C 3.350537 4.912337 2.963059 1.379605 1.912135 15 C 3.671661 3.696575 2.422874 2.479938 2.917027 16 C 3.528518 2.338260 3.594808 2.807081 3.128777 17 C 4.628045 1.341141 3.982686 4.132827 4.346226 18 C 5.557212 2.407968 3.567730 5.048789 5.304171 19 C 5.759089 3.568191 2.346883 4.837983 5.071907 20 C 5.091407 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861958 3.276766 2.400160 3.206099 22 C 1.743937 5.000288 4.699227 2.898058 3.851238 23 C 1.714405 5.956627 7.080398 4.493685 5.400064 24 C 2.543601 6.140010 6.698591 4.927138 5.886537 25 C 3.989321 7.170796 7.764353 6.382783 7.345899 26 C 4.702002 8.073355 9.099638 7.342291 8.292088 27 C 6.078083 9.158687 10.152933 8.677727 9.634430 28 C 6.764621 9.436275 10.048123 9.152252 10.117569 29 C 6.301511 8.688749 8.864920 8.413097 9.369145 30 C 4.985031 7.536754 7.642644 7.028043 7.982734 31 C 8.198353 10.700459 11.314155 10.583360 11.548992 32 H 7.358986 6.765594 5.284491 4.628841 3.693245 33 H 7.415750 7.306744 2.672499 4.961340 4.648538 34 H 2.934992 2.589070 4.469952 2.438557 2.763221 35 H 6.161315 2.685848 4.499675 6.011727 6.319825 36 H 3.746358 5.606573 3.097216 3.329707 4.066619 37 H 2.445289 6.537961 8.108810 5.261947 6.110271 38 H 4.423423 8.101322 9.425848 7.190323 8.107819 39 H 6.776777 9.935889 11.167071 9.469451 10.413583 40 H 7.129247 9.155787 9.016908 9.036729 9.975722 41 H 4.920661 7.095874 6.719852 6.584382 7.511641 42 H 5.275679 6.510882 2.259380 3.356463 3.551138 43 H 4.719979 6.963454 3.799548 2.589457 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618922 6.142591 0.000000 10 N 15.688867 14.233523 13.667127 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431648 1.454621 4.895381 12.339100 14 C 4.488137 2.870350 2.438682 3.775505 11.377073 15 C 4.924408 3.711828 3.270467 3.608105 10.991687 16 C 5.565829 4.207835 4.201850 4.021690 11.134778 17 C 6.147575 5.150036 5.129413 4.815628 11.372534 18 C 6.398121 5.809594 5.488332 5.079292 11.233237 19 C 5.606515 5.273234 4.685770 5.041368 11.463943 20 C 4.703046 4.188591 3.472967 4.541486 11.511501 21 C 5.780637 4.331207 3.757642 2.409539 9.954887 22 C 7.087867 5.393831 5.042955 1.300279 8.874970 23 C 9.193833 7.252280 7.176968 2.307883 7.766438 24 C 9.304453 7.564463 7.249336 1.377683 6.863678 25 C 10.632737 8.976961 8.576165 2.459519 5.388706 26 C 11.809123 10.034564 9.738484 3.740807 4.831560 27 C 13.044713 11.337145 10.974268 4.879436 3.508943 28 C 13.219845 11.685834 11.179294 5.072689 2.596043 29 C 12.190249 10.801961 10.192237 4.226141 3.509797 30 C 10.861613 9.427695 8.851497 2.840422 4.833351 31 C 14.582156 13.094844 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182820 33 H 2.152160 3.226364 2.129239 7.331996 14.510167 34 H 5.894994 4.214736 4.477260 4.116583 11.220724 35 H 7.441440 6.894003 6.567412 5.477811 10.938754 36 H 6.024828 4.877575 4.033136 2.565616 9.716580 37 H 10.052836 8.029281 8.069305 3.351046 7.730372 38 H 11.846877 9.943951 9.783195 4.094970 5.635285 39 H 13.955643 12.176031 11.877790 5.845013 3.487529 40 H 12.512569 11.281428 10.571934 4.860836 3.489038 41 H 10.084628 8.801810 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941990 12.125101 43 H 4.147166 2.791325 2.085828 5.110483 12.428350 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647912 4.124064 2.680293 1.557453 0.000000 16 C 5.049922 5.058957 3.892550 2.586948 1.483312 17 C 5.760117 5.748444 4.984270 3.820740 2.455872 18 C 6.313661 5.870168 5.296403 4.363825 2.818296 19 C 5.746454 4.919452 4.477552 3.860361 2.418093 20 C 4.810184 3.856830 3.151130 2.664018 1.473462 21 C 5.480402 4.792416 2.596562 1.471149 1.575846 22 C 6.615747 6.176487 3.879455 2.616818 2.673011 23 C 8.507638 8.405156 6.081000 4.784747 4.870116 24 C 8.801966 8.378535 6.031583 4.829487 4.729149 25 C 10.202454 9.648816 7.308516 6.184284 5.972973 26 C 11.285512 10.869166 8.485106 7.328249 7.194299 27 C 12.578950 12.061826 9.689604 8.579904 8.373464 28 C 12.890050 12.166687 9.868000 8.845865 8.517317 29 C 11.964001 11.098964 8.885335 7.933998 7.524301 30 C 10.598090 9.794283 7.557682 6.563156 6.189232 31 C 14.290106 13.506020 11.229955 10.244080 9.880331 32 H 1.080290 3.136232 4.463325 4.878593 5.415063 33 H 3.151653 1.080343 2.873779 4.066943 4.436006 34 H 5.147548 5.493077 4.171405 2.767514 2.225507 35 H 7.380592 6.918968 6.322497 5.350972 3.796151 36 H 5.950128 4.885927 2.759037 2.183465 2.210291 37 H 9.279434 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981393 8.581493 7.379699 7.365467 39 H 13.431311 13.001469 10.604254 9.474263 9.314102 40 H 12.396166 11.381496 9.273427 8.418413 7.926524 41 H 9.922815 8.983630 6.847461 5.938799 5.480190 42 H 4.144538 2.665385 1.087203 2.176636 2.904769 43 H 3.898656 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626883 2.650190 22 C 3.092064 4.135613 4.650923 4.581428 3.877635 23 C 4.717874 5.570413 6.309120 6.613156 6.136978 24 C 4.832092 5.572798 6.002664 6.183080 5.778281 25 C 6.092433 6.659725 6.901226 7.105761 6.848092 26 C 7.170094 7.726141 8.081715 8.394984 8.155450 27 C 8.378353 8.831594 9.054304 9.368296 9.219870 28 C 8.653541 9.007923 9.004743 9.229068 9.165644 29 C 7.795582 8.123171 7.972101 8.082857 8.033442 30 C 6.481405 6.907584 6.852200 6.937612 6.791347 31 C 10.020895 10.304089 10.217823 10.446480 10.450552 32 H 5.575799 6.209436 6.889944 6.476521 5.649849 33 H 5.543319 6.148772 6.025342 4.906022 3.891004 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727878 37 H 5.536808 6.331523 7.160074 7.571317 7.140293 38 H 7.223350 7.854060 8.393052 8.769641 8.466647 39 H 9.243780 9.698675 9.993615 10.365048 10.216822 40 H 8.290534 8.529904 8.197623 8.226380 8.252840 41 H 5.926700 6.327125 6.120605 6.070912 5.926318 42 H 4.311572 5.250153 5.265745 4.247092 2.947450 43 H 4.673252 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953601 3.764628 2.421893 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307781 7.332216 9.053354 9.470007 10.900779 33 H 5.003433 6.454743 8.788988 8.599173 9.773283 34 H 2.963985 3.065765 4.268612 4.684821 6.032772 35 H 4.862157 5.264425 6.676027 6.282089 6.995339 36 H 1.085500 2.131133 4.486128 3.910822 4.943576 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199401 7.343635 43 H 3.082647 4.110008 6.087919 6.127005 7.400639 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922098 13.243364 13.627519 12.754998 11.378664 33 H 11.051226 12.174172 12.159939 11.019234 9.770178 34 H 6.964212 8.243514 8.690999 7.976443 6.645873 35 H 8.124501 8.980952 8.850564 7.836089 6.842641 36 H 6.262161 7.326721 7.310495 6.225606 4.935241 37 H 2.912491 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716920 9.742153 8.658639 7.391382 43 H 8.490028 9.705103 9.958706 9.056258 7.743250 31 32 33 34 35 31 C 0.000000 32 H 15.041370 0.000000 33 H 13.450714 4.167569 0.000000 34 H 10.088251 5.542238 6.116186 0.000000 35 H 9.977919 7.926805 7.016504 4.185971 0.000000 36 H 8.629792 6.874843 4.862092 3.974842 5.106804 37 H 6.624620 9.746140 9.766713 4.959507 7.468621 38 H 4.587105 11.773282 11.261074 6.856921 8.500025 39 H 2.673357 14.056240 13.152371 9.028195 9.903578 40 H 2.673816 13.231943 11.204430 8.591820 7.996091 41 H 4.601125 10.751194 8.889204 6.242755 6.149404 42 H 11.050369 5.193886 2.567921 4.796738 6.233323 43 H 11.319839 4.805307 3.522064 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611048 2.251680 0.000000 39 H 8.325661 4.699122 2.460952 0.000000 40 H 6.548764 6.332368 4.958548 4.300514 0.000000 41 H 4.133208 4.785242 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829336 10.683392 8.927321 43 H 3.234451 6.967946 8.516897 10.571794 9.498273 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120485 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267952 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5483204832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3270 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2696 2496. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000000243 -0.000000815 2 9 -0.000000350 0.000000617 0.000000414 3 9 -0.000000586 0.000001426 0.000000628 4 8 0.000000108 0.000000897 -0.000000800 5 1 0.000000112 0.000001272 -0.000000944 6 7 -0.000000537 0.000002716 -0.000000280 7 7 -0.000000178 0.000002010 -0.000000763 8 7 -0.000000169 0.000001866 -0.000000410 9 7 0.000000104 -0.000000634 0.000000024 10 7 0.000000411 -0.000003628 0.000000850 11 6 -0.000000277 0.000002586 -0.000000764 12 6 -0.000000407 0.000002333 -0.000000178 13 6 -0.000000136 0.000001330 -0.000000352 14 6 -0.000000015 0.000001015 -0.000000364 15 6 -0.000000307 0.000000742 0.000000072 16 6 -0.000000150 0.000000673 0.000000092 17 6 -0.000000323 0.000000765 0.000000474 18 6 -0.000000600 0.000000637 0.000000980 19 6 -0.000000630 0.000000968 0.000001011 20 6 -0.000000480 0.000001024 0.000000630 21 6 -0.000000050 0.000000356 -0.000000028 22 6 0.000000154 -0.000000149 -0.000000269 23 6 0.000000496 -0.000000893 -0.000000626 24 6 0.000000335 -0.000001016 -0.000000237 25 6 0.000000365 -0.000001612 0.000000016 26 6 0.000000594 -0.000002029 -0.000000305 27 6 0.000000550 -0.000002749 -0.000000092 28 6 0.000000408 -0.000002682 0.000000380 29 6 0.000000266 -0.000002123 0.000000596 30 6 0.000000186 -0.000001744 0.000000460 31 6 0.000000379 -0.000003087 0.000000935 32 1 -0.000000252 0.000002793 -0.000000908 33 1 -0.000000569 0.000002282 0.000000129 34 1 -0.000000006 0.000000633 -0.000000302 35 1 -0.000000657 0.000000471 0.000001294 36 1 -0.000000152 0.000000335 0.000000153 37 1 0.000000659 -0.000001202 -0.000000923 38 1 0.000000707 -0.000002023 -0.000000616 39 1 0.000000723 -0.000002946 -0.000000185 40 1 0.000000041 -0.000002216 0.000001114 41 1 0.000000012 -0.000001315 0.000000701 42 1 -0.000000247 0.000001278 -0.000000058 43 1 0.000000023 0.000001266 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000045 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.68D-11 DEPred=-1.23D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.07104501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33447 0.66553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74883 R13 2.45717 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.454655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606814 5.318284 7.278270 2 9 0 -1.117587 7.949359 3.829991 3 9 0 3.886691 9.618562 3.858107 4 8 0 3.104092 5.630775 4.900761 5 1 0 3.259502 5.388348 3.966189 6 7 0 5.281260 7.428699 0.957496 7 7 0 4.376844 6.028874 2.470988 8 7 0 4.959890 7.077847 3.090276 9 7 0 2.045523 7.545529 8.477220 10 7 0 -0.362049 9.394107 15.463727 11 6 0 4.592479 6.285991 1.193339 12 6 0 5.490414 7.901363 2.173734 13 6 0 4.932932 7.176724 4.541282 14 6 0 3.528683 6.933778 5.059555 15 6 0 2.414495 8.012839 4.918583 16 6 0 1.056031 7.523328 4.579221 17 6 0 0.112342 8.380432 4.146398 18 6 0 0.347003 9.811564 4.260664 19 6 0 1.636141 10.187594 4.203193 20 6 0 2.660894 9.352327 4.356311 21 6 0 3.059337 7.586277 6.291723 22 6 0 2.276060 6.926767 7.357081 23 6 0 0.975913 5.536122 8.857414 24 6 0 1.308877 6.770030 9.345532 25 6 0 0.949583 7.317671 10.667250 26 6 0 0.334614 6.521070 11.642171 27 6 0 -0.006403 7.050533 12.876478 28 6 0 0.270974 8.394678 13.152913 29 6 0 0.890084 9.199490 12.190661 30 6 0 1.225455 8.659659 10.957986 31 6 0 -0.079678 8.948464 14.433026 32 1 0 4.240177 5.626620 0.413505 33 1 0 6.002618 8.815469 2.436788 34 1 0 0.824403 6.471842 4.695381 35 1 0 -0.477024 10.448589 4.576522 36 1 0 3.686038 8.378503 6.689135 37 1 0 0.399293 4.753541 9.328244 38 1 0 0.125894 5.475455 11.443464 39 1 0 -0.481472 6.430887 13.628536 40 1 0 1.103163 10.239260 12.412128 41 1 0 1.704716 9.273130 10.204447 42 1 0 5.314111 8.155713 4.821091 43 1 0 5.575873 6.399904 4.964212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948760 5.275398 0.000000 4 O 2.827020 4.934061 4.195478 0.000000 5 H 3.702184 5.073089 4.277821 0.977930 0.000000 6 N 7.609704 7.033318 3.892796 4.849942 4.159660 7 N 5.593564 5.976949 3.879460 2.771674 1.973411 8 N 5.646102 6.184047 2.862962 2.969151 2.552048 9 N 2.567210 5.636052 5.387353 4.192602 5.145539 10 N 9.353634 11.747423 12.360930 11.736825 12.702563 11 C 6.846680 6.505657 4.324945 4.048405 3.204885 12 C 6.914545 6.812573 2.890988 4.276304 3.808557 13 C 4.691265 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479938 2.917026 16 C 3.528519 2.338260 3.594809 2.807081 3.128775 17 C 4.628047 1.341141 3.982687 4.132826 4.346224 18 C 5.557215 2.407968 3.567730 5.048788 5.304169 19 C 5.759092 3.568192 2.346882 4.837983 5.071906 20 C 5.091407 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276764 2.400160 3.206098 22 C 1.743937 5.000289 4.699225 2.898057 3.851238 23 C 1.714405 5.956629 7.080396 4.493685 5.400064 24 C 2.543601 6.140011 6.698589 4.927138 5.886537 25 C 3.989321 7.170797 7.764350 6.382783 7.345899 26 C 4.702002 8.073355 9.099635 7.342291 8.292088 27 C 6.078083 9.158687 10.152930 8.677727 9.634430 28 C 6.764621 9.436275 10.048120 9.152252 10.117569 29 C 6.301511 8.688750 8.864916 8.413097 9.369145 30 C 4.985031 7.536755 7.642641 7.028043 7.982734 31 C 8.198353 10.700459 11.314151 10.583360 11.548992 32 H 7.358985 6.765583 5.284490 4.628841 3.693245 33 H 7.415750 7.306742 2.672499 4.961340 4.648538 34 H 2.934992 2.589070 4.469953 2.438556 2.763220 35 H 6.161319 2.685848 4.499675 6.011727 6.319823 36 H 3.746357 5.606575 3.097213 3.329707 4.066619 37 H 2.445288 6.537963 8.108809 5.261947 6.110271 38 H 4.423422 8.101322 9.425846 7.190323 8.107819 39 H 6.776777 9.935889 11.167068 9.469451 10.413583 40 H 7.129247 9.155788 9.016905 9.036729 9.975722 41 H 4.920661 7.095876 6.719849 6.584382 7.511641 42 H 5.275678 6.510883 2.259379 3.356463 3.551138 43 H 4.719978 6.963452 3.799548 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618922 6.142591 0.000000 10 N 15.688866 14.233523 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422441 12 C 1.321511 2.198775 1.341523 7.192206 14.598065 13 C 3.609480 2.431648 1.454621 4.895381 12.339101 14 C 4.488136 2.870350 2.438682 3.775505 11.377074 15 C 4.924406 3.711826 3.270467 3.608105 10.991686 16 C 5.565825 4.207831 4.201848 4.021689 11.134776 17 C 6.147569 5.150029 5.129410 4.815629 11.372534 18 C 6.398114 5.809587 5.488328 5.079294 11.233238 19 C 5.606509 5.273228 4.685768 5.041370 11.463944 20 C 4.703042 4.188588 3.472965 4.541486 11.511499 21 C 5.780636 4.331206 3.757641 2.409539 9.954887 22 C 7.087866 5.393830 5.042955 1.300279 8.874971 23 C 9.193833 7.252280 7.176968 2.307883 7.766439 24 C 9.304452 7.564462 7.249336 1.377683 6.863679 25 C 10.632736 8.976961 8.576165 2.459519 5.388707 26 C 11.809123 10.034564 9.738485 3.740807 4.831560 27 C 13.044713 11.337145 10.974268 4.879436 3.508943 28 C 13.219844 11.685834 11.179295 5.072689 2.596043 29 C 12.190247 10.801960 10.192237 4.226141 3.509797 30 C 10.861612 9.427694 8.851497 2.840422 4.833351 31 C 14.582155 13.094844 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182819 33 H 2.152160 3.226364 2.129239 7.331996 14.510167 34 H 5.894992 4.214734 4.477260 4.116581 11.220721 35 H 7.441432 6.893996 6.567409 5.477815 10.938757 36 H 6.024827 4.877574 4.033136 2.565616 9.716581 37 H 10.052835 8.029281 8.069305 3.351046 7.730372 38 H 11.846877 9.943951 9.783196 4.094970 5.635285 39 H 13.955643 12.176031 11.877790 5.845013 3.487529 40 H 12.512567 11.281427 10.571934 4.860836 3.489038 41 H 10.084626 8.801809 8.125691 2.466590 5.652096 42 H 3.931538 3.305283 2.069538 4.941991 12.125103 43 H 4.147166 2.791325 2.085828 5.110485 12.428354 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647909 4.124063 2.680293 1.557453 0.000000 16 C 5.049917 5.058955 3.892549 2.586948 1.483311 17 C 5.760110 5.748440 4.984269 3.820740 2.455872 18 C 6.313653 5.870163 5.296402 4.363825 2.818296 19 C 5.746447 4.919448 4.477552 3.860361 2.418093 20 C 4.810180 3.856828 3.151130 2.664018 1.473462 21 C 5.480400 4.792415 2.596563 1.471149 1.575846 22 C 6.615746 6.176487 3.879455 2.616818 2.673011 23 C 8.507637 8.405156 6.081001 4.784747 4.870116 24 C 8.801965 8.378535 6.031583 4.829487 4.729148 25 C 10.202452 9.648816 7.308517 6.184284 5.972972 26 C 11.285511 10.869166 8.485107 7.328249 7.194298 27 C 12.578950 12.061826 9.689606 8.579904 8.373463 28 C 12.890049 12.166687 9.868001 8.845865 8.517316 29 C 11.964000 11.098964 8.885337 7.933998 7.524300 30 C 10.598088 9.794282 7.557683 6.563155 6.189231 31 C 14.290105 13.506020 11.229956 10.244080 9.880330 32 H 1.080290 3.136232 4.463325 4.878593 5.415060 33 H 3.151653 1.080343 2.873779 4.066943 4.436006 34 H 5.147546 5.493076 4.171405 2.767514 2.225507 35 H 7.380583 6.918964 6.322497 5.350972 3.796151 36 H 5.950127 4.885926 2.759038 2.183465 2.210291 37 H 9.279434 9.328200 7.024294 5.724353 5.842018 38 H 11.210370 10.981393 8.581494 7.379699 7.365466 39 H 13.431310 13.001469 10.604255 9.474264 9.314101 40 H 12.396164 11.381495 9.273428 8.418413 7.926522 41 H 9.922814 8.983629 6.847462 5.938799 5.480189 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898656 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730669 4.053870 3.626885 2.650190 22 C 3.092064 4.135614 4.650926 4.581430 3.877635 23 C 4.717874 5.570415 6.309123 6.613158 6.136978 24 C 4.832092 5.572799 6.002667 6.183081 5.778281 25 C 6.092431 6.659726 6.901228 7.105762 6.848091 26 C 7.170092 7.726141 8.081717 8.394984 8.155449 27 C 8.378352 8.831593 9.054305 9.368296 9.219868 28 C 8.653540 9.007923 9.004745 9.229069 9.165643 29 C 7.795581 8.123172 7.972103 8.082858 8.033440 30 C 6.481404 6.907585 6.852202 6.937613 6.791346 31 C 10.020894 10.304089 10.217824 10.446480 10.450551 32 H 5.575794 6.209427 6.889934 6.476513 5.649844 33 H 5.543318 6.148770 6.025339 4.906020 3.891003 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370388 3.695239 2.727878 37 H 5.536808 6.331525 7.160077 7.571319 7.140293 38 H 7.223349 7.854060 8.393053 8.769642 8.466646 39 H 9.243779 9.698675 9.993616 10.365048 10.216821 40 H 8.290533 8.529904 8.197625 8.226381 8.252839 41 H 5.926699 6.327126 6.120608 6.070914 5.926317 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332215 9.053353 9.470006 10.900777 33 H 5.003433 6.454743 8.788988 8.599173 9.773283 34 H 2.963984 3.065764 4.268611 4.684820 6.032770 35 H 4.862160 5.264429 6.676031 6.282094 6.995343 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478743 6.199402 7.343636 43 H 3.082648 4.110009 6.087920 6.127007 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627517 12.754996 11.378662 33 H 11.051227 12.174172 12.159940 11.019234 9.770178 34 H 6.964209 8.243511 8.690996 7.976440 6.645871 35 H 8.124504 8.980955 8.850567 7.836093 6.842645 36 H 6.262162 7.326722 7.310496 6.225606 4.935242 37 H 2.912491 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716921 9.742155 8.658640 7.391383 43 H 8.490030 9.705106 9.958709 9.056261 7.743252 31 32 33 34 35 31 C 0.000000 32 H 15.041368 0.000000 33 H 13.450715 4.167569 0.000000 34 H 10.088248 5.542235 6.116187 0.000000 35 H 9.977922 7.926794 7.016502 4.185971 0.000000 36 H 8.629793 6.874842 4.862091 3.974841 5.106807 37 H 6.624620 9.746139 9.766713 4.959506 7.468626 38 H 4.587105 11.773282 11.261074 6.856918 8.500028 39 H 2.673357 14.056239 13.152371 9.028192 9.903581 40 H 2.673816 13.231940 11.204430 8.591817 7.996095 41 H 4.601125 10.751192 8.889203 6.242753 6.149409 42 H 11.050371 5.193886 2.567922 4.796738 6.233325 43 H 11.319843 4.805308 3.522064 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611048 2.251680 0.000000 39 H 8.325662 4.699122 2.460952 0.000000 40 H 6.548764 6.332368 4.958548 4.300514 0.000000 41 H 4.133209 4.785243 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829337 10.683393 8.927323 43 H 3.234453 6.967946 8.516900 10.571797 9.498276 41 42 43 41 H 0.000000 42 H 6.576996 0.000000 43 H 7.120488 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267954 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484431231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000005 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2656 2477. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000000213 -0.000000795 2 9 -0.000000322 0.000000632 0.000000419 3 9 -0.000000592 0.000001420 0.000000604 4 8 0.000000123 0.000000884 -0.000000806 5 1 0.000000107 0.000001282 -0.000000930 6 7 -0.000000473 0.000002723 -0.000000316 7 7 -0.000000136 0.000002043 -0.000000763 8 7 -0.000000231 0.000001879 -0.000000438 9 7 0.000000160 -0.000000609 -0.000000005 10 7 0.000000417 -0.000003617 0.000000891 11 6 -0.000000263 0.000002519 -0.000000713 12 6 -0.000000461 0.000002337 -0.000000138 13 6 -0.000000130 0.000001327 -0.000000386 14 6 -0.000000035 0.000000993 -0.000000371 15 6 -0.000000267 0.000000721 0.000000094 16 6 -0.000000184 0.000000697 0.000000050 17 6 -0.000000350 0.000000721 0.000000472 18 6 -0.000000593 0.000000685 0.000001005 19 6 -0.000000648 0.000000945 0.000001031 20 6 -0.000000467 0.000001056 0.000000621 21 6 -0.000000062 0.000000368 -0.000000015 22 6 0.000000151 -0.000000155 -0.000000290 23 6 0.000000487 -0.000000933 -0.000000664 24 6 0.000000327 -0.000001061 -0.000000247 25 6 0.000000365 -0.000001609 0.000000005 26 6 0.000000561 -0.000002066 -0.000000216 27 6 0.000000607 -0.000002531 -0.000000007 28 6 0.000000387 -0.000002641 0.000000485 29 6 0.000000152 -0.000002228 0.000000766 30 6 0.000000170 -0.000001653 0.000000504 31 6 0.000000462 -0.000003233 0.000000597 32 1 -0.000000234 0.000002777 -0.000000918 33 1 -0.000000574 0.000002295 0.000000130 34 1 -0.000000003 0.000000620 -0.000000315 35 1 -0.000000652 0.000000459 0.000001311 36 1 -0.000000150 0.000000340 0.000000159 37 1 0.000000657 -0.000001197 -0.000000918 38 1 0.000000719 -0.000002041 -0.000000627 39 1 0.000000756 -0.000002947 -0.000000225 40 1 0.000000036 -0.000002249 0.000001079 41 1 0.000000009 -0.000001308 0.000000668 42 1 -0.000000257 0.000001289 -0.000000053 43 1 0.000000020 0.000001280 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000015 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -5.00D-12 DEPred=-2.45D-12 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.86848522D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708466D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 -0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 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0.00000 0.00000 -0.19978 D60 -2.55438 0.00000 0.00000 0.00000 0.00000 -2.55438 D61 2.32393 -0.00000 0.00000 -0.00000 -0.00000 2.32393 D62 -0.03066 -0.00000 0.00000 -0.00000 -0.00000 -0.03066 D63 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D64 -0.20761 0.00000 0.00000 0.00000 0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 -0.00000 -0.00000 -0.02066 D66 2.91919 -0.00000 0.00000 -0.00000 -0.00000 2.91919 D67 -2.82813 0.00000 0.00000 0.00000 0.00000 -2.82812 D68 0.52134 -0.00000 0.00000 0.00000 0.00000 0.52134 D69 0.51100 0.00000 0.00000 0.00000 0.00000 0.51100 D70 -2.42272 0.00000 0.00000 0.00000 0.00000 -2.42272 D71 -0.27566 -0.00000 0.00000 -0.00000 -0.00000 -0.27566 D72 2.64233 -0.00000 0.00000 -0.00000 -0.00000 2.64233 D73 2.73402 0.00000 0.00000 -0.00000 -0.00000 2.73402 D74 -0.25440 -0.00000 0.00000 -0.00000 -0.00000 -0.25440 D75 -0.12952 0.00000 0.00000 0.00001 0.00001 -0.12951 D76 2.99914 0.00000 0.00000 0.00001 0.00001 2.99915 D77 1.18852 0.00000 0.00000 0.00001 0.00001 1.18853 D78 -1.96601 0.00000 0.00000 0.00001 0.00001 -1.96600 D79 -2.74433 0.00000 0.00000 0.00001 0.00001 -2.74432 D80 0.38433 0.00000 0.00000 0.00001 0.00001 0.38434 D81 0.01034 -0.00000 0.00000 -0.00000 -0.00000 0.01034 D82 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 0.00000 0.00000 -0.00000 -0.00000 -3.12633 D84 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D85 -3.01465 -0.00000 0.00000 -0.00002 -0.00002 -3.01467 D86 0.12780 0.00000 0.00000 -0.00002 -0.00002 0.12778 D87 0.13520 -0.00000 0.00000 -0.00002 -0.00002 0.13518 D88 -3.00554 0.00000 0.00000 -0.00002 -0.00002 -3.00556 D89 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D90 0.01732 0.00000 0.00000 -0.00000 -0.00000 0.01732 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 0.00000 0.00000 -0.00574 D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.047397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606846 5.318271 7.278279 2 9 0 -1.117592 7.949364 3.830036 3 9 0 3.886687 9.618560 3.858098 4 8 0 3.104100 5.630772 4.900759 5 1 0 3.259502 5.388348 3.966184 6 7 0 5.281248 7.428702 0.957484 7 7 0 4.376832 6.028879 2.470978 8 7 0 4.959886 7.077848 3.090265 9 7 0 2.045534 7.545524 8.477220 10 7 0 -0.362093 9.394126 15.463702 11 6 0 4.592461 6.285997 1.193328 12 6 0 5.490410 7.901363 2.173722 13 6 0 4.932937 7.176723 4.541271 14 6 0 3.528691 6.933775 5.059552 15 6 0 2.414503 8.012835 4.918588 16 6 0 1.056034 7.523326 4.579236 17 6 0 0.112341 8.380433 4.146431 18 6 0 0.347005 9.811565 4.260706 19 6 0 1.636142 10.187593 4.203220 20 6 0 2.660897 9.352325 4.356319 21 6 0 3.059352 7.586272 6.291725 22 6 0 2.276079 6.926759 7.357084 23 6 0 0.975940 5.536111 8.857420 24 6 0 1.308891 6.770024 9.345533 25 6 0 0.949588 7.317669 10.667247 26 6 0 0.334601 6.521075 11.642162 27 6 0 -0.006427 7.050542 12.876464 28 6 0 0.270957 8.394686 13.152899 29 6 0 0.890083 9.199492 12.190654 30 6 0 1.225465 8.659656 10.957983 31 6 0 -0.079709 8.948478 14.433006 32 1 0 4.240152 5.626630 0.413495 33 1 0 6.002620 8.815466 2.436775 34 1 0 0.824409 6.471839 4.695392 35 1 0 -0.477017 10.448588 4.576579 36 1 0 3.686054 8.378497 6.689134 37 1 0 0.399326 4.753526 9.328253 38 1 0 0.125874 5.475462 11.443454 39 1 0 -0.481510 6.430902 13.628517 40 1 0 1.103166 10.239261 12.412120 41 1 0 1.704739 9.273122 10.204449 42 1 0 5.314117 8.155711 4.821079 43 1 0 5.575881 6.399902 4.964196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948765 5.275396 0.000000 4 O 2.827018 4.934065 4.195479 0.000000 5 H 3.702182 5.073094 4.277819 0.977930 0.000000 6 N 7.609704 7.033334 3.892793 4.849943 4.159661 7 N 5.593562 5.976955 3.879452 2.771673 1.973410 8 N 5.646101 6.184055 2.862961 2.969151 2.552048 9 N 2.567209 5.636025 5.387357 4.192602 5.145539 10 N 9.353634 11.747353 12.360928 11.736826 12.702563 11 C 6.846680 6.505668 4.324938 4.048405 3.204885 12 C 6.914545 6.812588 2.890988 4.276305 3.808558 13 C 4.691262 6.140988 2.742980 2.421537 2.515829 14 C 3.350536 4.912339 2.963060 1.379605 1.912135 15 C 3.671665 3.696575 2.422874 2.479937 2.917023 16 C 3.528526 2.338260 3.594807 2.807082 3.128775 17 C 4.628051 1.341141 3.982685 4.132829 4.346227 18 C 5.557215 2.407968 3.567730 5.048790 5.304171 19 C 5.759092 3.568191 2.346883 4.837983 5.071906 20 C 5.091411 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861955 3.276770 2.400160 3.206098 22 C 1.743937 5.000279 4.699229 2.898057 3.851237 23 C 1.714405 5.956615 7.080400 4.493684 5.400063 24 C 2.543601 6.139982 6.698592 4.927138 5.886536 25 C 3.989321 7.170755 7.764352 6.382784 7.345898 26 C 4.702002 8.073301 9.099637 7.342294 8.292090 27 C 6.078083 9.158626 10.152930 8.677730 9.634431 28 C 6.764621 9.436216 10.048120 9.152254 10.117569 29 C 6.301511 8.688700 8.864916 8.413097 9.369144 30 C 4.985031 7.536715 7.642642 7.028043 7.982732 31 C 8.198353 10.700393 11.314150 10.583362 11.548992 32 H 7.358984 6.765594 5.284480 4.628841 3.693245 33 H 7.415752 7.306759 2.672507 4.961342 4.648540 34 H 2.935002 2.589071 4.469951 2.438558 2.763218 35 H 6.161317 2.685849 4.499675 6.011726 6.319825 36 H 3.746356 5.606569 3.097221 3.329708 4.066619 37 H 2.445288 6.537952 8.108813 5.261946 6.110269 38 H 4.423423 8.101268 9.425848 7.190328 8.107822 39 H 6.776777 9.935822 11.167068 9.469455 10.413585 40 H 7.129247 9.155740 9.016904 9.036729 9.975719 41 H 4.920661 7.095846 6.719851 6.584380 7.511638 42 H 5.275676 6.510885 2.259384 3.356463 3.551139 43 H 4.719973 6.963456 3.799551 2.589457 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618920 6.142594 0.000000 10 N 15.688867 14.233523 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192209 14.598071 13 C 3.609480 2.431648 1.454621 4.895386 12.339113 14 C 4.488137 2.870348 2.438682 3.775506 11.377076 15 C 4.924407 3.711820 3.270466 3.608099 10.991673 16 C 5.565831 4.207828 4.201850 4.021676 11.134746 17 C 6.147583 5.150032 5.129417 4.815605 11.372479 18 C 6.398130 5.809591 5.488335 5.079265 11.233174 19 C 5.606521 5.273229 4.685772 5.041349 11.463899 20 C 4.703046 4.188584 3.472966 4.541478 11.511479 21 C 5.780638 4.331204 3.757642 2.409539 9.954887 22 C 7.087868 5.393828 5.042955 1.300279 8.874971 23 C 9.193834 7.252278 7.176968 2.307883 7.766438 24 C 9.304453 7.564461 7.249338 1.377683 6.863678 25 C 10.632737 8.976960 8.576169 2.459519 5.388706 26 C 11.809126 10.034566 9.738491 3.740808 4.831560 27 C 13.044715 11.337147 10.974275 4.879436 3.508943 28 C 13.219845 11.685833 11.179300 5.072689 2.596043 29 C 12.190247 10.801958 10.192240 4.226141 3.509797 30 C 10.861612 9.427691 8.851498 2.840421 4.833351 31 C 14.582156 13.094843 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182812 33 H 2.152160 3.226364 2.129239 7.332003 14.510177 34 H 5.894994 4.214729 4.477260 4.116573 11.220697 35 H 7.441450 6.894000 6.567415 5.477778 10.938672 36 H 6.024829 4.877573 4.033137 2.565619 9.716586 37 H 10.052836 8.029278 8.069305 3.351046 7.730372 38 H 11.846881 9.943955 9.783204 4.094972 5.635285 39 H 13.955646 12.176033 11.877798 5.845015 3.487529 40 H 12.512566 11.281423 10.571935 4.860835 3.489038 41 H 10.084624 8.801804 8.125689 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941996 12.125116 43 H 4.147165 2.791328 2.085828 5.110492 12.428375 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647906 4.124066 2.680292 1.557452 0.000000 16 C 5.049918 5.058962 3.892551 2.586949 1.483312 17 C 5.760118 5.748453 4.984272 3.820741 2.455871 18 C 6.313663 5.870178 5.296403 4.363824 2.818295 19 C 5.746453 4.919460 4.477553 3.860360 2.418092 20 C 4.810179 3.856834 3.151130 2.664017 1.473462 21 C 5.480400 4.792418 2.596563 1.471149 1.575847 22 C 6.615745 6.176489 3.879456 2.616818 2.673010 23 C 8.507636 8.405158 6.081002 4.784747 4.870116 24 C 8.801964 8.378538 6.031587 4.829488 4.729144 25 C 10.202451 9.648820 7.308524 6.184285 5.972965 26 C 11.285511 10.869173 8.485118 7.328252 7.194289 27 C 12.578949 12.061832 9.689617 8.579907 8.373452 28 C 12.890047 12.166692 9.868011 8.845867 8.517305 29 C 11.963997 11.098967 8.885343 7.933998 7.524291 30 C 10.598085 9.794285 7.557687 6.563155 6.189223 31 C 14.290103 13.506025 11.229967 10.244082 9.880317 32 H 1.080290 3.136232 4.463326 4.878591 5.415056 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147544 5.493080 4.171405 2.767515 2.225507 35 H 7.380594 6.918978 6.322496 5.350969 3.796150 36 H 5.950127 4.885929 2.759039 2.183466 2.210291 37 H 9.279432 9.328201 7.024294 5.724353 5.842018 38 H 11.210372 10.981401 8.581508 7.379705 7.365457 39 H 13.431311 13.001477 10.604269 9.474268 9.314090 40 H 12.396159 11.381497 9.273433 8.418412 7.926513 41 H 9.922809 8.983629 6.847462 5.938797 5.480184 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898658 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730665 4.053862 3.626879 2.650190 22 C 3.092060 4.135604 4.650913 4.581420 3.877634 23 C 4.717870 5.570404 6.309109 6.613148 6.136976 24 C 4.832079 5.572775 6.002639 6.183062 5.778274 25 C 6.092413 6.659692 6.901187 7.105734 6.848080 26 C 7.170069 7.726099 8.081669 8.394952 8.155436 27 C 8.378325 8.831546 9.054250 9.368259 9.219853 28 C 8.653514 9.007876 9.004689 9.229030 9.165626 29 C 7.795559 8.123131 7.972054 8.082824 8.033426 30 C 6.481386 6.907551 6.852161 6.937584 6.791334 31 C 10.020865 10.304037 10.217764 10.446438 10.450532 32 H 5.575792 6.209434 6.889942 6.476517 5.649842 33 H 5.543327 6.148786 6.025357 4.906036 3.891014 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385974 4.370377 3.695231 2.727877 37 H 5.536806 6.331516 7.160065 7.571312 7.140292 38 H 7.223325 7.854018 8.393007 8.769611 8.466634 39 H 9.243750 9.698623 9.993558 10.365008 10.216804 40 H 8.290512 8.529865 8.197577 8.226346 8.252824 41 H 5.926687 6.327101 6.120575 6.070890 5.926308 42 H 4.311574 5.250155 5.265746 4.247092 2.947451 43 H 4.673252 5.868689 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332213 9.053350 9.470003 10.900773 33 H 5.003437 6.454748 8.788992 8.599178 9.773290 34 H 2.963986 3.065763 4.268610 4.684811 6.032756 35 H 4.862149 5.264411 6.676011 6.282056 6.995290 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751549 4.143829 6.478745 6.199407 7.343644 43 H 3.082648 4.110010 6.087921 6.127014 7.400653 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627511 12.754990 11.378656 33 H 11.051237 12.174182 12.159949 11.019241 9.770183 34 H 6.964191 8.243490 8.690977 7.976425 6.645859 35 H 8.124441 8.980883 8.850494 7.836028 6.842590 36 H 6.262168 7.326727 7.310500 6.225609 4.935243 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602022 9.716934 9.742166 8.658647 7.391389 43 H 8.490048 9.705126 9.958727 9.056273 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088226 5.542231 6.116193 0.000000 35 H 9.977842 7.926805 7.016520 4.185971 0.000000 36 H 8.629797 6.874841 4.862096 3.974842 5.106792 37 H 6.624620 9.746136 9.766716 4.959506 7.468608 38 H 4.587105 11.773280 11.261086 6.856899 8.499967 39 H 2.673357 14.056236 13.152383 9.028168 9.903505 40 H 2.673816 13.231933 11.204435 8.591803 7.996030 41 H 4.601124 10.751186 8.889206 6.242746 6.149365 42 H 11.050383 5.193886 2.567922 4.796739 6.233322 43 H 11.319862 4.805310 3.522061 4.759613 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611056 2.251675 0.000000 39 H 8.325669 4.699120 2.460952 0.000000 40 H 6.548765 6.332370 4.958548 4.300514 0.000000 41 H 4.133207 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486298 8.829352 10.683409 8.927328 43 H 3.234454 6.967946 8.516921 10.571821 9.498285 41 42 43 41 H 0.000000 42 H 6.576996 0.000000 43 H 7.120490 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267963 0.0637219 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491203535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000030 -0.000019 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2504. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2504. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2144 1807. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000000211 -0.000000867 2 9 -0.000000462 0.000000595 0.000000347 3 9 -0.000000668 0.000001414 0.000000668 4 8 0.000000208 0.000000926 -0.000000886 5 1 0.000000108 0.000001302 -0.000000822 6 7 -0.000000480 0.000002846 -0.000000384 7 7 -0.000000128 0.000001917 -0.000000795 8 7 -0.000000280 0.000001910 -0.000000440 9 7 0.000000156 -0.000000605 -0.000000029 10 7 0.000000489 -0.000003628 0.000000926 11 6 -0.000000233 0.000002557 -0.000000547 12 6 -0.000000417 0.000002261 -0.000000230 13 6 -0.000000177 0.000001373 -0.000000388 14 6 -0.000000072 0.000000761 -0.000000382 15 6 -0.000000371 0.000000944 0.000000194 16 6 -0.000000154 0.000000704 0.000000139 17 6 -0.000000164 0.000000474 0.000000585 18 6 -0.000000668 0.000000790 0.000000913 19 6 -0.000000486 0.000001051 0.000000962 20 6 -0.000000409 0.000000912 0.000000649 21 6 -0.000000087 0.000000381 -0.000000143 22 6 0.000000123 -0.000000201 -0.000000224 23 6 0.000000520 -0.000000908 -0.000000754 24 6 0.000000352 -0.000001011 -0.000000177 25 6 0.000000342 -0.000001575 -0.000000004 26 6 0.000000603 -0.000002089 -0.000000308 27 6 0.000000581 -0.000002543 0.000000046 28 6 0.000000425 -0.000002661 0.000000412 29 6 0.000000171 -0.000002166 0.000000745 30 6 0.000000134 -0.000001723 0.000000457 31 6 0.000000347 -0.000003188 0.000000722 32 1 -0.000000220 0.000002784 -0.000000901 33 1 -0.000000585 0.000002293 0.000000145 34 1 -0.000000002 0.000000720 -0.000000315 35 1 -0.000000709 0.000000488 0.000001293 36 1 -0.000000134 0.000000300 0.000000172 37 1 0.000000657 -0.000001194 -0.000000908 38 1 0.000000746 -0.000002035 -0.000000615 39 1 0.000000770 -0.000002955 -0.000000201 40 1 0.000000035 -0.000002258 0.000001085 41 1 0.000000009 -0.000001309 0.000000650 42 1 -0.000000289 0.000001298 -0.000000052 43 1 0.000000056 0.000001257 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000050 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -3.64D-12 DEPred=-2.05D-12 R= 1.78D+00 Trust test= 1.78D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.78034333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12797 0.87203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 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0.00000 -0.00001 3.07671 D55 -2.46498 0.00000 -0.00001 0.00000 -0.00000 -2.46498 D56 0.52965 -0.00000 -0.00000 0.00000 -0.00000 0.52965 D57 1.25232 -0.00000 -0.00001 0.00001 -0.00000 1.25231 D58 -2.03624 -0.00000 -0.00001 0.00000 -0.00000 -2.03624 D59 -0.19978 0.00000 -0.00000 0.00000 -0.00000 -0.19979 D60 -2.55438 -0.00000 -0.00000 0.00000 -0.00000 -2.55438 D61 2.32393 0.00000 0.00000 -0.00000 0.00000 2.32393 D62 -0.03066 0.00000 0.00000 -0.00000 0.00000 -0.03066 D63 3.13572 -0.00000 -0.00000 0.00000 -0.00000 3.13572 D64 -0.20761 0.00000 -0.00000 0.00000 -0.00000 -0.20761 D65 -0.02066 0.00000 0.00000 0.00000 0.00000 -0.02066 D66 2.91919 0.00000 0.00000 0.00000 0.00000 2.91919 D67 -2.82812 0.00000 -0.00000 0.00000 -0.00000 -2.82812 D68 0.52134 0.00000 -0.00000 0.00000 -0.00000 0.52134 D69 0.51100 -0.00000 -0.00000 0.00000 -0.00000 0.51100 D70 -2.42272 -0.00000 -0.00000 0.00000 -0.00000 -2.42272 D71 -0.27566 0.00000 0.00000 -0.00000 0.00000 -0.27566 D72 2.64233 0.00000 0.00000 -0.00000 0.00000 2.64233 D73 2.73402 -0.00000 0.00000 -0.00000 0.00000 2.73402 D74 -0.25440 0.00000 0.00000 -0.00000 0.00000 -0.25440 D75 -0.12951 -0.00000 -0.00001 -0.00000 -0.00001 -0.12952 D76 2.99915 -0.00000 -0.00001 -0.00000 -0.00001 2.99914 D77 1.18853 -0.00000 -0.00001 -0.00000 -0.00001 1.18852 D78 -1.96600 -0.00000 -0.00001 -0.00000 -0.00001 -1.96601 D79 -2.74432 0.00000 -0.00001 -0.00000 -0.00001 -2.74433 D80 0.38434 -0.00000 -0.00001 -0.00000 -0.00001 0.38433 D81 0.01034 0.00000 0.00000 -0.00000 0.00000 0.01034 D82 -3.13917 0.00000 0.00000 -0.00000 0.00000 -3.13917 D83 -3.12633 -0.00000 0.00000 0.00000 0.00000 -3.12632 D84 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D85 -3.01467 0.00000 0.00002 0.00000 0.00002 -3.01465 D86 0.12778 0.00000 0.00002 0.00000 0.00002 0.12780 D87 0.13518 0.00000 0.00002 0.00000 0.00002 0.13519 D88 -3.00556 0.00000 0.00001 0.00000 0.00002 -3.00554 D89 -3.13349 -0.00000 -0.00000 0.00000 -0.00000 -3.13349 D90 0.01732 -0.00000 0.00000 0.00000 0.00000 0.01732 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12512 D93 3.13501 0.00000 0.00000 -0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.546617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606815 5.318284 7.278269 2 9 0 -1.117590 7.949363 3.830002 3 9 0 3.886687 9.618561 3.858099 4 8 0 3.104093 5.630775 4.900760 5 1 0 3.259502 5.388348 3.966188 6 7 0 5.281264 7.428695 0.957495 7 7 0 4.376846 6.028872 2.470988 8 7 0 4.959891 7.077846 3.090275 9 7 0 2.045524 7.545528 8.477219 10 7 0 -0.362053 9.394108 15.463724 11 6 0 4.592482 6.285987 1.193339 12 6 0 5.490415 7.901361 2.173732 13 6 0 4.932932 7.176725 4.541281 14 6 0 3.528683 6.933778 5.059554 15 6 0 2.414495 8.012839 4.918582 16 6 0 1.056030 7.523329 4.579223 17 6 0 0.112339 8.380434 4.146405 18 6 0 0.347002 9.811566 4.260676 19 6 0 1.636140 10.187595 4.203200 20 6 0 2.660893 9.352327 4.356311 21 6 0 3.059338 7.586278 6.291722 22 6 0 2.276061 6.926767 7.357080 23 6 0 0.975915 5.536122 8.857413 24 6 0 1.308878 6.770030 9.345531 25 6 0 0.949583 7.317671 10.667249 26 6 0 0.334614 6.521070 11.642170 27 6 0 -0.006405 7.050533 12.876476 28 6 0 0.270973 8.394678 13.152911 29 6 0 0.890083 9.199490 12.190660 30 6 0 1.225455 8.659659 10.957985 31 6 0 -0.079680 8.948465 14.433023 32 1 0 4.240182 5.626615 0.413505 33 1 0 6.002619 8.815467 2.436786 34 1 0 0.824403 6.471843 4.695380 35 1 0 -0.477023 10.448591 4.576539 36 1 0 3.686039 8.378503 6.689133 37 1 0 0.399295 4.753540 9.328244 38 1 0 0.125894 5.475455 11.443463 39 1 0 -0.481474 6.430888 13.628534 40 1 0 1.103162 10.239260 12.412126 41 1 0 1.704717 9.273130 10.204446 42 1 0 5.314109 8.155715 4.821089 43 1 0 5.575874 6.399907 4.964212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122062 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827019 4.934064 4.195478 0.000000 5 H 3.702184 5.073094 4.277820 0.977930 0.000000 6 N 7.609704 7.033330 3.892796 4.849942 4.159660 7 N 5.593564 5.976959 3.879459 2.771674 1.973411 8 N 5.646102 6.184053 2.862962 2.969151 2.552048 9 N 2.567210 5.636045 5.387358 4.192602 5.145539 10 N 9.353634 11.747409 12.360935 11.736824 12.702563 11 C 6.846681 6.505670 4.324944 4.048405 3.204884 12 C 6.914545 6.812582 2.890988 4.276304 3.808557 13 C 4.691265 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963060 1.379605 1.912135 15 C 3.671661 3.696575 2.422874 2.479938 2.917026 16 C 3.528518 2.338260 3.594808 2.807082 3.128777 17 C 4.628045 1.341141 3.982685 4.132828 4.346227 18 C 5.557211 2.407968 3.567729 5.048789 5.304172 19 C 5.759089 3.568191 2.346883 4.837983 5.071908 20 C 5.091407 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861957 3.276768 2.400160 3.206099 22 C 1.743937 5.000285 4.699228 2.898057 3.851238 23 C 1.714405 5.956623 7.080399 4.493685 5.400064 24 C 2.543601 6.140003 6.698593 4.927138 5.886536 25 C 3.989321 7.170787 7.764354 6.382783 7.345898 26 C 4.702002 8.073344 9.099639 7.342291 8.292088 27 C 6.078083 9.158675 10.152934 8.677727 9.634430 28 C 6.764621 9.436262 10.048125 9.152252 10.117569 29 C 6.301511 8.688738 8.864921 8.413097 9.369145 30 C 4.985031 7.536745 7.642646 7.028043 7.982734 31 C 8.198353 10.700445 11.314156 10.583360 11.548992 32 H 7.358986 6.765599 5.284488 4.628841 3.693245 33 H 7.415750 7.306749 2.672501 4.961340 4.648538 34 H 2.934993 2.589070 4.469951 2.438558 2.763221 35 H 6.161313 2.685849 4.499675 6.011727 6.319826 36 H 3.746357 5.606572 3.097218 3.329707 4.066619 37 H 2.445288 6.537957 8.108811 5.261946 6.110270 38 H 4.423423 8.101312 9.425849 7.190323 8.107819 39 H 6.776777 9.935877 11.167072 9.469451 10.413583 40 H 7.129247 9.155776 9.016910 9.036729 9.975722 41 H 4.920661 7.095866 6.719854 6.584382 7.511640 42 H 5.275678 6.510883 2.259381 3.356463 3.551138 43 H 4.719978 6.963455 3.799549 2.589458 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618922 6.142592 0.000000 10 N 15.688868 14.233523 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192207 14.598067 13 C 3.609480 2.431648 1.454621 4.895381 12.339102 14 C 4.488137 2.870350 2.438682 3.775505 11.377074 15 C 4.924408 3.711827 3.270468 3.608105 10.991685 16 C 5.565831 4.207835 4.201851 4.021687 11.134772 17 C 6.147580 5.150038 5.129416 4.815623 11.372524 18 C 6.398126 5.809596 5.488334 5.079286 11.233224 19 C 5.606519 5.273235 4.685772 5.041364 11.463935 20 C 4.703047 4.188591 3.472967 4.541485 11.511498 21 C 5.780638 4.331207 3.757642 2.409539 9.954887 22 C 7.087868 5.393831 5.042955 1.300279 8.874971 23 C 9.193834 7.252280 7.176967 2.307883 7.766438 24 C 9.304453 7.564462 7.249336 1.377683 6.863678 25 C 10.632738 8.976961 8.576166 2.459519 5.388706 26 C 11.809124 10.034564 9.738485 3.740807 4.831560 27 C 13.044714 11.337146 10.974269 4.879436 3.508943 28 C 13.219845 11.685834 11.179295 5.072689 2.596043 29 C 12.190249 10.801961 10.192238 4.226141 3.509797 30 C 10.861614 9.427695 8.851497 2.840422 4.833351 31 C 14.582157 13.094844 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182820 33 H 2.152160 3.226364 2.129239 7.331998 14.510169 34 H 5.894995 4.214736 4.477261 4.116582 11.220720 35 H 7.441446 6.894005 6.567415 5.477803 10.938737 36 H 6.024829 4.877575 4.033137 2.565616 9.716581 37 H 10.052836 8.029280 8.069305 3.351046 7.730372 38 H 11.846878 9.943951 9.783196 4.094970 5.635285 39 H 13.955644 12.176031 11.877791 5.845014 3.487529 40 H 12.512569 11.281428 10.571935 4.860836 3.489038 41 H 10.084629 8.801810 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125103 43 H 4.147166 2.791326 2.085828 5.110483 12.428354 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647912 4.124065 2.680292 1.557453 0.000000 16 C 5.049923 5.058959 3.892550 2.586948 1.483312 17 C 5.760121 5.748448 4.984271 3.820741 2.455872 18 C 6.313665 5.870172 5.296403 4.363825 2.818296 19 C 5.746457 4.919456 4.477552 3.860361 2.418093 20 C 4.810184 3.856832 3.151130 2.664017 1.473462 21 C 5.480402 4.792417 2.596562 1.471149 1.575846 22 C 6.615747 6.176488 3.879455 2.616818 2.673011 23 C 8.507637 8.405157 6.081000 4.784747 4.870116 24 C 8.801965 8.378536 6.031583 4.829487 4.729148 25 C 10.202453 9.648817 7.308517 6.184284 5.972972 26 C 11.285512 10.869167 8.485107 7.328249 7.194297 27 C 12.578950 12.061827 9.689606 8.579904 8.373462 28 C 12.890050 12.166688 9.868001 8.845865 8.517315 29 C 11.964001 11.098965 8.885337 7.933998 7.524300 30 C 10.598090 9.794284 7.557683 6.563156 6.189231 31 C 14.290106 13.506021 11.229956 10.244080 9.880329 32 H 1.080290 3.136232 4.463325 4.878593 5.415063 33 H 3.151653 1.080343 2.873779 4.066944 4.436007 34 H 5.147549 5.493078 4.171405 2.767515 2.225507 35 H 7.380596 6.918973 6.322497 5.350971 3.796151 36 H 5.950128 4.885928 2.759037 2.183466 2.210291 37 H 9.279434 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981394 8.581495 7.379700 7.365465 39 H 13.431311 13.001470 10.604256 9.474264 9.314101 40 H 12.396165 11.381497 9.273428 8.418414 7.926522 41 H 9.922815 8.983631 6.847461 5.938799 5.480189 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898656 3.169928 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092063 4.135610 4.650920 4.581426 3.877635 23 C 4.717873 5.570410 6.309117 6.613154 6.136978 24 C 4.832090 5.572793 6.002658 6.183076 5.778280 25 C 6.092429 6.659718 6.901217 7.105755 6.848091 26 C 7.170090 7.726133 8.081706 8.394978 8.155448 27 C 8.378348 8.831584 9.054293 9.368289 9.219867 28 C 8.653537 9.007914 9.004732 9.229061 9.165641 29 C 7.795578 8.123163 7.972090 8.082851 8.033440 30 C 6.481401 6.907576 6.852191 6.937606 6.791345 31 C 10.020890 10.304079 10.217811 10.446472 10.450549 32 H 5.575800 6.209440 6.889948 6.476523 5.649849 33 H 5.543321 6.148777 6.025346 4.906026 3.891006 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385977 4.370383 3.695235 2.727878 37 H 5.536807 6.331520 7.160070 7.571315 7.140293 38 H 7.223346 7.854052 8.393043 8.769636 8.466645 39 H 9.243775 9.698665 9.993605 10.365040 10.216819 40 H 8.290530 8.529895 8.197612 8.226373 8.252838 41 H 5.926697 6.327118 6.120597 6.070907 5.926317 42 H 4.311572 5.250153 5.265745 4.247091 2.947449 43 H 4.673252 5.868689 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307781 7.332216 9.053353 9.470007 10.900778 33 H 5.003434 6.454744 8.788989 8.599174 9.773285 34 H 2.963985 3.065765 4.268612 4.684820 6.032770 35 H 4.862154 5.264421 6.676022 6.282081 6.995328 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751548 4.143827 6.478744 6.199402 7.343636 43 H 3.082647 4.110008 6.087919 6.127006 7.400641 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922098 13.243364 13.627518 12.754997 11.378663 33 H 11.051228 12.174174 12.159942 11.019236 9.770180 34 H 6.964209 8.243510 8.690996 7.976440 6.645871 35 H 8.124488 8.980938 8.850549 7.836075 6.842628 36 H 6.262162 7.326722 7.310496 6.225607 4.935242 37 H 2.912491 4.246260 5.282275 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602011 9.716922 9.742156 8.658641 7.391384 43 H 8.490030 9.705106 9.958709 9.056260 7.743251 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088247 5.542238 6.116188 0.000000 35 H 9.977903 7.926810 7.016509 4.185972 0.000000 36 H 8.629793 6.874843 4.862093 3.974842 5.106800 37 H 6.624620 9.746139 9.766714 4.959506 7.468616 38 H 4.587105 11.773282 11.261075 6.856918 8.500013 39 H 2.673357 14.056239 13.152373 9.028191 9.903564 40 H 2.673816 13.231942 11.204432 8.591817 7.996076 41 H 4.601125 10.751194 8.889205 6.242753 6.149393 42 H 11.050372 5.193886 2.567921 4.796738 6.233322 43 H 11.319842 4.805308 3.522063 4.759614 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611049 2.251680 0.000000 39 H 8.325662 4.699122 2.460952 0.000000 40 H 6.548764 6.332368 4.958548 4.300514 0.000000 41 H 4.133209 4.785243 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829338 10.683394 8.927323 43 H 3.234451 6.967945 8.516900 10.571797 9.498274 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120486 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267954 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484434712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000031 0.000018 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2343 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000000285 -0.000000774 2 9 -0.000000229 0.000000656 0.000000460 3 9 -0.000000516 0.000001422 0.000000579 4 8 0.000000102 0.000000892 -0.000000805 5 1 0.000000108 0.000001276 -0.000000946 6 7 -0.000000510 0.000002745 -0.000000351 7 7 -0.000000153 0.000002089 -0.000000750 8 7 -0.000000196 0.000001829 -0.000000429 9 7 0.000000053 -0.000000556 0.000000047 10 7 0.000000364 -0.000003593 0.000000870 11 6 -0.000000322 0.000002534 -0.000000716 12 6 -0.000000411 0.000002302 -0.000000092 13 6 -0.000000105 0.000001332 -0.000000419 14 6 0.000000021 0.000000947 -0.000000403 15 6 -0.000000178 0.000000683 0.000000137 16 6 -0.000000243 0.000000682 0.000000014 17 6 -0.000000477 0.000000839 0.000000431 18 6 -0.000000530 0.000000635 0.000001034 19 6 -0.000000730 0.000000890 0.000001055 20 6 -0.000000556 0.000001176 0.000000587 21 6 -0.000000039 0.000000382 -0.000000059 22 6 0.000000122 -0.000000185 -0.000000243 23 6 0.000000513 -0.000000904 -0.000000649 24 6 0.000000353 -0.000001076 -0.000000290 25 6 0.000000384 -0.000001618 -0.000000010 26 6 0.000000544 -0.000002075 -0.000000221 27 6 0.000000567 -0.000002538 -0.000000040 28 6 0.000000370 -0.000002627 0.000000495 29 6 0.000000174 -0.000002232 0.000000767 30 6 0.000000213 -0.000001658 0.000000500 31 6 0.000000493 -0.000003241 0.000000640 32 1 -0.000000263 0.000002792 -0.000000928 33 1 -0.000000554 0.000002294 0.000000127 34 1 -0.000000007 0.000000564 -0.000000299 35 1 -0.000000624 0.000000434 0.000001314 36 1 -0.000000124 0.000000355 0.000000173 37 1 0.000000676 -0.000001188 -0.000000927 38 1 0.000000703 -0.000002030 -0.000000636 39 1 0.000000719 -0.000002945 -0.000000237 40 1 0.000000057 -0.000002246 0.000001081 41 1 0.000000041 -0.000001323 0.000000683 42 1 -0.000000253 0.000001292 -0.000000048 43 1 0.000000010 0.000001276 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000071 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.09D-11 DEPred=-1.55D-11 R=-7.06D-01 Trust test=-7.06D-01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.33706913D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35679 0.64321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 -0.00000 0.00000 2.74884 R13 2.45717 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0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.822520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606838 5.318274 7.278278 2 9 0 -1.117587 7.949359 3.830017 3 9 0 3.886692 9.618561 3.858107 4 8 0 3.104098 5.630772 4.900761 5 1 0 3.259502 5.388348 3.966187 6 7 0 5.281246 7.428706 0.957488 7 7 0 4.376832 6.028880 2.470981 8 7 0 4.959886 7.077848 3.090268 9 7 0 2.045532 7.545525 8.477221 10 7 0 -0.362080 9.394121 15.463710 11 6 0 4.592460 6.286000 1.193331 12 6 0 5.490408 7.901365 2.173726 13 6 0 4.932936 7.176721 4.541275 14 6 0 3.528689 6.933775 5.059555 15 6 0 2.414501 8.012836 4.918588 16 6 0 1.056035 7.523326 4.579233 17 6 0 0.112343 8.380431 4.146417 18 6 0 0.347006 9.811563 4.260685 19 6 0 1.636144 10.187593 4.203207 20 6 0 2.660897 9.352325 4.356318 21 6 0 3.059349 7.586273 6.291726 22 6 0 2.276074 6.926761 7.357084 23 6 0 0.975933 5.536114 8.857420 24 6 0 1.308888 6.770026 9.345534 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334605 6.521074 11.642166 27 6 0 -0.006421 7.050540 12.876469 28 6 0 0.270961 8.394684 13.152904 29 6 0 0.890083 9.199491 12.190657 30 6 0 1.225462 8.659657 10.957985 31 6 0 -0.079701 8.948474 14.433012 32 1 0 4.240150 5.626634 0.413497 33 1 0 6.002619 8.815467 2.436780 34 1 0 0.824408 6.471840 4.695393 35 1 0 -0.477019 10.448588 4.576549 36 1 0 3.686051 8.378498 6.689135 37 1 0 0.399317 4.753530 9.328252 38 1 0 0.125880 5.475460 11.443458 39 1 0 -0.481500 6.430898 13.628523 40 1 0 1.103165 10.239261 12.412123 41 1 0 1.704733 9.273125 10.204449 42 1 0 5.314118 8.155709 4.821085 43 1 0 5.575878 6.399899 4.964199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934061 4.195478 0.000000 5 H 3.702182 5.073089 4.277820 0.977930 0.000000 6 N 7.609703 7.033318 3.892793 4.849942 4.159661 7 N 5.593562 5.976944 3.879454 2.771673 1.973410 8 N 5.646101 6.184047 2.862961 2.969151 2.552048 9 N 2.567209 5.636037 5.387352 4.192602 5.145539 10 N 9.353634 11.747380 12.360924 11.736826 12.702563 11 C 6.846679 6.505652 4.324939 4.048404 3.204885 12 C 6.914544 6.812577 2.890987 4.276305 3.808558 13 C 4.691262 6.140985 2.742977 2.421537 2.515828 14 C 3.350535 4.912337 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479938 2.917024 16 C 3.528524 2.338260 3.594809 2.807081 3.128773 17 C 4.628053 1.341141 3.982687 4.132826 4.346222 18 C 5.557220 2.407968 3.567730 5.048788 5.304167 19 C 5.759096 3.568192 2.346883 4.837983 5.071905 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000285 4.699225 2.898057 3.851237 23 C 1.714405 5.956623 7.080396 4.493684 5.400063 24 C 2.543601 6.139995 6.698588 4.927138 5.886536 25 C 3.989322 7.170773 7.764347 6.382784 7.345898 26 C 4.702002 8.073322 9.099632 7.342293 8.292089 27 C 6.078083 9.158650 10.152926 8.677729 9.634431 28 C 6.764621 9.436239 10.048115 9.152253 10.117569 29 C 6.301512 8.688721 8.864912 8.413097 9.369144 30 C 4.985031 7.536732 7.642637 7.028043 7.982733 31 C 8.198353 10.700418 11.314146 10.583361 11.548991 32 H 7.358983 6.765575 5.284482 4.628841 3.693245 33 H 7.415750 7.306749 2.672503 4.961341 4.648540 34 H 2.934997 2.589070 4.469953 2.438557 2.763219 35 H 6.161324 2.685848 4.499675 6.011726 6.319822 36 H 3.746357 5.606573 3.097213 3.329707 4.066619 37 H 2.445288 6.537960 8.108809 5.261945 6.110269 38 H 4.423423 8.101289 9.425844 7.190326 8.107820 39 H 6.776777 9.935847 11.167064 9.469453 10.413584 40 H 7.129247 9.155760 9.016900 9.036729 9.975720 41 H 4.920661 7.095860 6.719846 6.584380 7.511638 42 H 5.275676 6.510885 2.259381 3.356463 3.551138 43 H 4.719973 6.963452 3.799548 2.589455 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142593 0.000000 10 N 15.688864 14.233522 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431648 1.454621 4.895385 12.339111 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924403 3.711820 3.270465 3.608100 10.991676 16 C 5.565824 4.207825 4.201847 4.021680 11.134755 17 C 6.147569 5.150023 5.129410 4.815615 11.372501 18 C 6.398112 5.809581 5.488327 5.079281 11.233202 19 C 5.606507 5.273222 4.685766 5.041360 11.463918 20 C 4.703040 4.188581 3.472964 4.541480 11.511485 21 C 5.780635 4.331204 3.757641 2.409539 9.954888 22 C 7.087866 5.393828 5.042955 1.300279 8.874971 23 C 9.193832 7.252278 7.176967 2.307883 7.766438 24 C 9.304451 7.564460 7.249337 1.377683 6.863678 25 C 10.632735 8.976959 8.576167 2.459519 5.388706 26 C 11.809123 10.034565 9.738489 3.740808 4.831560 27 C 13.044713 11.337146 10.974273 4.879436 3.508943 28 C 13.219842 11.685833 11.179298 5.072689 2.596043 29 C 12.190245 10.801958 10.192239 4.226141 3.509797 30 C 10.861610 9.427691 8.851497 2.840421 4.833351 31 C 14.582153 13.094843 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182812 33 H 2.152160 3.226364 2.129239 7.332000 14.510174 34 H 5.894992 4.214729 4.477259 4.116573 11.220701 35 H 7.441431 6.893990 6.567408 5.477799 10.938711 36 H 6.024826 4.877572 4.033136 2.565619 9.716585 37 H 10.052834 8.029278 8.069305 3.351046 7.730372 38 H 11.846878 9.943953 9.783202 4.094972 5.635285 39 H 13.955644 12.176032 11.877796 5.845014 3.487529 40 H 12.512564 11.281424 10.571935 4.860836 3.489038 41 H 10.084623 8.801805 8.125689 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125113 43 H 4.147166 2.791327 2.085828 5.110492 12.428372 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647904 4.124063 2.680293 1.557453 0.000000 16 C 5.049912 5.058957 3.892550 2.586948 1.483311 17 C 5.760104 5.748443 4.984270 3.820740 2.455871 18 C 6.313647 5.870165 5.296402 4.363825 2.818296 19 C 5.746441 4.919450 4.477552 3.860361 2.418093 20 C 4.810173 3.856828 3.151130 2.664017 1.473462 21 C 5.480398 4.792416 2.596563 1.471149 1.575846 22 C 6.615744 6.176487 3.879456 2.616818 2.673010 23 C 8.507635 8.405156 6.081001 4.784746 4.870115 24 C 8.801962 8.378536 6.031587 4.829488 4.729145 25 C 10.202450 9.648818 7.308522 6.184285 5.972966 26 C 11.285510 10.869170 8.485115 7.328251 7.194291 27 C 12.578948 12.061829 9.689614 8.579906 8.373454 28 C 12.890046 12.166689 9.868009 8.845866 8.517307 29 C 11.963996 11.098965 8.885342 7.933998 7.524293 30 C 10.598084 9.794283 7.557687 6.563155 6.189225 31 C 14.290102 13.506023 11.229965 10.244081 9.880320 32 H 1.080290 3.136232 4.463325 4.878591 5.415053 33 H 3.151653 1.080343 2.873779 4.066945 4.436009 34 H 5.147542 5.493078 4.171405 2.767514 2.225507 35 H 7.380577 6.918966 6.322497 5.350972 3.796151 36 H 5.950125 4.885927 2.759039 2.183465 2.210291 37 H 9.279431 9.328199 7.024294 5.724352 5.842018 38 H 11.210370 10.981398 8.581504 7.379703 7.365459 39 H 13.431309 13.001474 10.604266 9.474266 9.314092 40 H 12.396159 11.381495 9.273433 8.418413 7.926515 41 H 9.922808 8.983628 6.847463 5.938797 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898658 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626884 2.650190 22 C 3.092062 4.135611 4.650922 4.581427 3.877634 23 C 4.717871 5.570411 6.309119 6.613156 6.136977 24 C 4.832083 5.572786 6.002654 6.183073 5.778276 25 C 6.092418 6.659706 6.901207 7.105748 6.848084 26 C 7.170076 7.726116 8.081691 8.394967 8.155440 27 C 8.378333 8.831564 9.054274 9.368275 9.219857 28 C 8.653522 9.007895 9.004714 9.229047 9.165631 29 C 7.795565 8.123148 7.972077 8.082840 8.033430 30 C 6.481391 6.907566 6.852182 6.937598 6.791338 31 C 10.020874 10.304058 10.217790 10.446456 10.450538 32 H 5.575786 6.209418 6.889924 6.476503 5.649836 33 H 5.543323 6.148777 6.025346 4.906026 3.891008 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385978 4.370385 3.695237 2.727877 37 H 5.536807 6.331523 7.160074 7.571318 7.140293 38 H 7.223332 7.854034 8.393027 8.769625 8.466637 39 H 9.243758 9.698643 9.993583 10.365025 10.216809 40 H 8.290518 8.529882 8.197600 8.226362 8.252829 41 H 5.926691 6.327113 6.120594 6.070903 5.926311 42 H 4.311574 5.250156 5.265748 4.247095 2.947453 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332212 9.053349 9.470002 10.900772 33 H 5.003435 6.454746 8.788990 8.599176 9.773287 34 H 2.963984 3.065761 4.268608 4.684811 6.032757 35 H 4.862157 5.264424 6.676026 6.282078 6.995318 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199406 7.343642 43 H 3.082649 4.110010 6.087921 6.127013 7.400652 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627511 12.754989 11.378656 33 H 11.051233 12.174179 12.159945 11.019238 9.770181 34 H 6.964193 8.243493 8.690980 7.976426 6.645860 35 H 8.124472 8.980917 8.850529 7.836061 6.842619 36 H 6.262166 7.326726 7.310500 6.225609 4.935243 37 H 2.912490 4.246260 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602019 9.716931 9.742164 8.658646 7.391388 43 H 8.490045 9.705122 9.958724 9.056272 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088229 5.542229 6.116191 0.000000 35 H 9.977879 7.926785 7.016508 4.185971 0.000000 36 H 8.629797 6.874839 4.862093 3.974840 5.106803 37 H 6.624620 9.746136 9.766714 4.959503 7.468623 38 H 4.587105 11.773279 11.261081 6.856901 8.499996 39 H 2.673357 14.056235 13.152379 9.028172 9.903539 40 H 2.673816 13.231932 11.204433 8.591804 7.996063 41 H 4.601124 10.751185 8.889204 6.242745 6.149391 42 H 11.050380 5.193886 2.567922 4.796739 6.233326 43 H 11.319860 4.805310 3.522063 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611054 2.251676 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548766 6.332370 4.958548 4.300514 0.000000 41 H 4.133208 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829347 10.683404 8.927328 43 H 3.234456 6.967945 8.516916 10.571816 9.498286 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490573893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000025 -0.000014 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1939 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1789 1279. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000000220 -0.000000801 2 9 -0.000000294 0.000000639 0.000000412 3 9 -0.000000598 0.000001423 0.000000626 4 8 0.000000181 0.000000930 -0.000000817 5 1 0.000000099 0.000001287 -0.000000914 6 7 -0.000000432 0.000002753 -0.000000342 7 7 -0.000000084 0.000002020 -0.000000795 8 7 -0.000000276 0.000001918 -0.000000434 9 7 0.000000176 -0.000000606 -0.000000042 10 7 0.000000466 -0.000003635 0.000000901 11 6 -0.000000248 0.000002518 -0.000000638 12 6 -0.000000502 0.000002287 -0.000000196 13 6 -0.000000182 0.000001322 -0.000000401 14 6 -0.000000093 0.000000887 -0.000000338 15 6 -0.000000154 0.000000834 0.000000193 16 6 -0.000000217 0.000000752 0.000000052 17 6 -0.000000373 0.000000662 0.000000450 18 6 -0.000000565 0.000000771 0.000001005 19 6 -0.000000694 0.000000920 0.000001019 20 6 -0.000000495 0.000000978 0.000000630 21 6 -0.000000037 0.000000385 -0.000000125 22 6 0.000000153 -0.000000130 -0.000000245 23 6 0.000000489 -0.000000942 -0.000000715 24 6 0.000000336 -0.000001072 -0.000000204 25 6 0.000000347 -0.000001594 0.000000005 26 6 0.000000578 -0.000002090 -0.000000255 27 6 0.000000601 -0.000002609 0.000000009 28 6 0.000000410 -0.000002676 0.000000441 29 6 0.000000192 -0.000002159 0.000000685 30 6 0.000000147 -0.000001673 0.000000466 31 6 0.000000377 -0.000003166 0.000000750 32 1 -0.000000205 0.000002755 -0.000000911 33 1 -0.000000574 0.000002313 0.000000151 34 1 -0.000000012 0.000000593 -0.000000316 35 1 -0.000000643 0.000000432 0.000001291 36 1 -0.000000156 0.000000310 0.000000178 37 1 0.000000658 -0.000001182 -0.000000911 38 1 0.000000740 -0.000002027 -0.000000614 39 1 0.000000776 -0.000002952 -0.000000203 40 1 0.000000029 -0.000002236 0.000001088 41 1 -0.000000009 -0.000001310 0.000000659 42 1 -0.000000286 0.000001299 -0.000000052 43 1 0.000000040 0.000001290 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000049 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.05D-11 DEPred=-1.82D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.57405758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62458 0.37542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74884 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0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.223964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606827 5.318278 7.278273 2 9 0 -1.117593 7.949365 3.830019 3 9 0 3.886685 9.618561 3.858096 4 8 0 3.104096 5.630773 4.900759 5 1 0 3.259503 5.388348 3.966186 6 7 0 5.281260 7.428697 0.957490 7 7 0 4.376842 6.028874 2.470984 8 7 0 4.959890 7.077846 3.090270 9 7 0 2.045528 7.545526 8.477219 10 7 0 -0.362069 9.394116 15.463714 11 6 0 4.592476 6.285990 1.193334 12 6 0 5.490414 7.901361 2.173728 13 6 0 4.932934 7.176725 4.541276 14 6 0 3.528686 6.933777 5.059552 15 6 0 2.414498 8.012837 4.918584 16 6 0 1.056031 7.523328 4.579229 17 6 0 0.112338 8.380435 4.146419 18 6 0 0.347002 9.811566 4.260692 19 6 0 1.636140 10.187594 4.203211 20 6 0 2.660894 9.352326 4.356314 21 6 0 3.059344 7.586275 6.291723 22 6 0 2.276068 6.926763 7.357081 23 6 0 0.975925 5.536117 8.857416 24 6 0 1.308883 6.770027 9.345532 25 6 0 0.949585 7.317670 10.667248 26 6 0 0.334609 6.521072 11.642166 27 6 0 -0.006414 7.050537 12.876471 28 6 0 0.270966 8.394682 13.152905 29 6 0 0.890083 9.199491 12.190657 30 6 0 1.225459 8.659658 10.957984 31 6 0 -0.079692 8.948471 14.433015 32 1 0 4.240173 5.626619 0.413501 33 1 0 6.002620 8.815467 2.436781 34 1 0 0.824405 6.471841 4.695384 35 1 0 -0.477021 10.448590 4.576562 36 1 0 3.686045 8.378501 6.689133 37 1 0 0.399307 4.753534 9.328247 38 1 0 0.125886 5.475458 11.443459 39 1 0 -0.481489 6.430894 13.628527 40 1 0 1.103164 10.239261 12.412123 41 1 0 1.704726 9.273127 10.204446 42 1 0 5.314111 8.155714 4.821084 43 1 0 5.575877 6.399906 4.964206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948764 5.275396 0.000000 4 O 2.827019 4.934065 4.195478 0.000000 5 H 3.702184 5.073097 4.277819 0.977930 0.000000 6 N 7.609705 7.033337 3.892795 4.849942 4.159660 7 N 5.593564 5.976962 3.879456 2.771674 1.973411 8 N 5.646102 6.184057 2.862962 2.969151 2.552048 9 N 2.567209 5.636034 5.387359 4.192602 5.145539 10 N 9.353634 11.747382 12.360933 11.736826 12.702563 11 C 6.846681 6.505676 4.324942 4.048405 3.204885 12 C 6.914546 6.812588 2.890989 4.276305 3.808557 13 C 4.691264 6.140988 2.742979 2.421537 2.515828 14 C 3.350536 4.912339 2.963060 1.379605 1.912135 15 C 3.671663 3.696575 2.422874 2.479937 2.917025 16 C 3.528521 2.338260 3.594807 2.807083 3.128777 17 C 4.628046 1.341141 3.982685 4.132829 4.346229 18 C 5.557211 2.407968 3.567729 5.048790 5.304173 19 C 5.759089 3.568191 2.346883 4.837983 5.071908 20 C 5.091408 4.064756 1.349692 3.787189 4.027860 21 C 2.868256 4.861956 3.276770 2.400160 3.206098 22 C 1.743937 5.000281 4.699230 2.898058 3.851238 23 C 1.714405 5.956617 7.080401 4.493685 5.400064 24 C 2.543601 6.139992 6.698594 4.927138 5.886537 25 C 3.989322 7.170771 7.764355 6.382784 7.345899 26 C 4.702002 8.073323 9.099639 7.342293 8.292089 27 C 6.078083 9.158651 10.152933 8.677729 9.634431 28 C 6.764621 9.436239 10.048124 9.152253 10.117569 29 C 6.301511 8.688719 8.864920 8.413097 9.369145 30 C 4.985031 7.536729 7.642645 7.028043 7.982734 31 C 8.198353 10.700419 11.314155 10.583361 11.548992 32 H 7.358986 6.765604 5.284485 4.628841 3.693245 33 H 7.415751 7.306756 2.672504 4.961341 4.648539 34 H 2.934997 2.589070 4.469951 2.438558 2.763221 35 H 6.161312 2.685849 4.499675 6.011727 6.319827 36 H 3.746357 5.606570 3.097221 3.329708 4.066619 37 H 2.445288 6.537953 8.108813 5.261947 6.110271 38 H 4.423423 8.101291 9.425850 7.190326 8.107821 39 H 6.776777 9.935851 11.167072 9.469453 10.413585 40 H 7.129247 9.155757 9.016909 9.036729 9.975721 41 H 4.920661 7.095854 6.719854 6.584381 7.511639 42 H 5.275678 6.510884 2.259383 3.356463 3.551138 43 H 4.719976 6.963457 3.799550 2.589458 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618922 6.142593 0.000000 10 N 15.688868 14.233523 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422442 12 C 1.321511 2.198775 1.341523 7.192209 14.598069 13 C 3.609480 2.431648 1.454621 4.895383 12.339106 14 C 4.488137 2.870349 2.438683 3.775505 11.377075 15 C 4.924409 3.711826 3.270467 3.608102 10.991680 16 C 5.565834 4.207835 4.201852 4.021682 11.134760 17 C 6.147586 5.150040 5.129419 4.815613 11.372502 18 C 6.398134 5.809598 5.488337 5.079274 11.233198 19 C 5.606525 5.273236 4.685774 5.041356 11.463917 20 C 4.703049 4.188590 3.472968 4.541482 11.511489 21 C 5.780639 4.331206 3.757642 2.409539 9.954887 22 C 7.087868 5.393830 5.042955 1.300279 8.874971 23 C 9.193834 7.252280 7.176968 2.307883 7.766439 24 C 9.304454 7.564462 7.249337 1.377683 6.863679 25 C 10.632738 8.976961 8.576167 2.459519 5.388706 26 C 11.809126 10.034565 9.738488 3.740808 4.831560 27 C 13.044715 11.337147 10.974272 4.879436 3.508943 28 C 13.219846 11.685834 11.179297 5.072689 2.596043 29 C 12.190249 10.801960 10.192239 4.226141 3.509797 30 C 10.861614 9.427694 8.851498 2.840422 4.833351 31 C 14.582157 13.094844 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182818 33 H 2.152160 3.226364 2.129239 7.332000 14.510173 34 H 5.894996 4.214735 4.477261 4.116579 11.220711 35 H 7.441454 6.894007 6.567418 5.477787 10.938702 36 H 6.024830 4.877574 4.033137 2.565617 9.716582 37 H 10.052837 8.029280 8.069306 3.351046 7.730372 38 H 11.846880 9.943953 9.783200 4.094971 5.635285 39 H 13.955646 12.176032 11.877794 5.845014 3.487529 40 H 12.512568 11.281426 10.571935 4.860836 3.489038 41 H 10.084628 8.801808 8.125690 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125108 43 H 4.147165 2.791327 2.085828 5.110486 12.428362 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647911 4.124066 2.680292 1.557452 0.000000 16 C 5.049924 5.058962 3.892551 2.586949 1.483312 17 C 5.760125 5.748454 4.984272 3.820741 2.455872 18 C 6.313670 5.870179 5.296404 4.363824 2.818295 19 C 5.746460 4.919461 4.477552 3.860360 2.418092 20 C 4.810184 3.856834 3.151130 2.664017 1.473462 21 C 5.480402 4.792418 2.596562 1.471149 1.575846 22 C 6.615747 6.176489 3.879455 2.616818 2.673011 23 C 8.507638 8.405158 6.081001 4.784747 4.870116 24 C 8.801966 8.378537 6.031585 4.829488 4.729146 25 C 10.202453 9.648819 7.308519 6.184285 5.972969 26 C 11.285513 10.869170 8.485111 7.328251 7.194294 27 C 12.578951 12.061830 9.689610 8.579905 8.373458 28 C 12.890049 12.166690 9.868005 8.845866 8.517311 29 C 11.964000 11.098966 8.885339 7.933998 7.524296 30 C 10.598089 9.794284 7.557684 6.563155 6.189228 31 C 14.290106 13.506023 11.229960 10.244081 9.880324 32 H 1.080290 3.136232 4.463325 4.878593 5.415062 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147549 5.493080 4.171406 2.767515 2.225507 35 H 7.380601 6.918979 6.322496 5.350970 3.796150 36 H 5.950128 4.885929 2.759037 2.183466 2.210291 37 H 9.279434 9.328201 7.024294 5.724353 5.842018 38 H 11.210372 10.981397 8.581500 7.379702 7.365462 39 H 13.431312 13.001474 10.604261 9.474266 9.314096 40 H 12.396164 11.381497 9.273430 8.418413 7.926518 41 H 9.922813 8.983630 6.847461 5.938798 5.480187 42 H 4.144538 2.665384 1.087203 2.176636 2.904768 43 H 3.898657 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730665 4.053863 3.626879 2.650190 22 C 3.092061 4.135606 4.650915 4.581422 3.877634 23 C 4.717871 5.570405 6.309110 6.613149 6.136977 24 C 4.832085 5.572783 6.002647 6.183068 5.778277 25 C 6.092422 6.659704 6.901201 7.105744 6.848086 26 C 7.170081 7.726116 8.081687 8.394964 8.155442 27 C 8.378338 8.831565 9.054271 9.368274 9.219861 28 C 8.653527 9.007895 9.004710 9.229045 9.165634 29 C 7.795569 8.123146 7.972070 8.082836 8.033433 30 C 6.481394 6.907563 6.852174 6.937593 6.791340 31 C 10.020879 10.304058 10.217786 10.446454 10.450541 32 H 5.575801 6.209444 6.889953 6.476526 5.649849 33 H 5.543325 6.148783 6.025354 4.906033 3.891011 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385975 4.370379 3.695232 2.727878 37 H 5.536806 6.331517 7.160065 7.571311 7.140292 38 H 7.223337 7.854035 8.393025 8.769623 8.466640 39 H 9.243764 9.698645 9.993581 10.365024 10.216812 40 H 8.290522 8.529879 8.197593 8.226358 8.252832 41 H 5.926692 6.327108 6.120584 6.070896 5.926312 42 H 4.311572 5.250154 5.265744 4.247091 2.947449 43 H 4.673253 5.868690 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307781 7.332216 9.053353 9.470006 10.900777 33 H 5.003436 6.454746 8.788991 8.599176 9.773287 34 H 2.963986 3.065765 4.268612 4.684817 6.032765 35 H 4.862150 5.264413 6.676013 6.282065 6.995306 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038673 2.675805 2.146679 42 H 2.751548 4.143828 6.478744 6.199404 7.343639 43 H 3.082647 4.110008 6.087920 6.127009 7.400645 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627516 12.754995 11.378662 33 H 11.051232 12.174178 12.159945 11.019238 9.770181 34 H 6.964202 8.243503 8.690989 7.976434 6.645867 35 H 8.124463 8.980908 8.850519 7.836048 6.842606 36 H 6.262164 7.326724 7.310498 6.225607 4.935242 37 H 2.912490 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716927 9.742159 8.658643 7.391385 43 H 8.490037 9.705113 9.958715 9.056264 7.743254 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088239 5.542237 6.116191 0.000000 35 H 9.977870 7.926815 7.016517 4.185972 0.000000 36 H 8.629794 6.874843 4.862095 3.974842 5.106794 37 H 6.624620 9.746139 9.766715 4.959507 7.468609 38 H 4.587105 11.773283 11.261080 6.856911 8.499989 39 H 2.673357 14.056239 13.152378 9.028182 9.903533 40 H 2.673816 13.231939 11.204433 8.591811 7.996050 41 H 4.601125 10.751192 8.889206 6.242751 6.149375 42 H 11.050376 5.193886 2.567921 4.796738 6.233320 43 H 11.319850 4.805309 3.522062 4.759614 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611051 2.251678 0.000000 39 H 8.325664 4.699121 2.460952 0.000000 40 H 6.548764 6.332369 4.958548 4.300514 0.000000 41 H 4.133207 4.785244 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829344 10.683400 8.927324 43 H 3.234451 6.967946 8.516908 10.571807 9.498277 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120486 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486647885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000013 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 857 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3233 3109. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000000239 -0.000000825 2 9 -0.000000313 0.000000617 0.000000406 3 9 -0.000000552 0.000001424 0.000000631 4 8 0.000000133 0.000000922 -0.000000816 5 1 0.000000110 0.000001272 -0.000000920 6 7 -0.000000521 0.000002760 -0.000000340 7 7 -0.000000126 0.000002017 -0.000000745 8 7 -0.000000230 0.000001852 -0.000000421 9 7 0.000000123 -0.000000599 0.000000005 10 7 0.000000424 -0.000003614 0.000000898 11 6 -0.000000298 0.000002576 -0.000000696 12 6 -0.000000405 0.000002294 -0.000000151 13 6 -0.000000130 0.000001353 -0.000000383 14 6 -0.000000016 0.000000877 -0.000000364 15 6 -0.000000235 0.000000840 0.000000139 16 6 -0.000000180 0.000000657 0.000000111 17 6 -0.000000386 0.000000797 0.000000471 18 6 -0.000000543 0.000000642 0.000000953 19 6 -0.000000649 0.000000929 0.000001006 20 6 -0.000000559 0.000001060 0.000000642 21 6 -0.000000037 0.000000360 -0.000000114 22 6 0.000000119 -0.000000162 -0.000000236 23 6 0.000000504 -0.000000920 -0.000000662 24 6 0.000000336 -0.000001041 -0.000000265 25 6 0.000000362 -0.000001607 -0.000000002 26 6 0.000000562 -0.000002074 -0.000000233 27 6 0.000000584 -0.000002547 -0.000000018 28 6 0.000000390 -0.000002635 0.000000492 29 6 0.000000173 -0.000002219 0.000000751 30 6 0.000000181 -0.000001661 0.000000489 31 6 0.000000435 -0.000003223 0.000000625 32 1 -0.000000258 0.000002794 -0.000000914 33 1 -0.000000569 0.000002295 0.000000132 34 1 -0.000000011 0.000000614 -0.000000288 35 1 -0.000000661 0.000000458 0.000001276 36 1 -0.000000139 0.000000325 0.000000168 37 1 0.000000663 -0.000001196 -0.000000919 38 1 0.000000718 -0.000002036 -0.000000630 39 1 0.000000744 -0.000002949 -0.000000224 40 1 0.000000047 -0.000002246 0.000001082 41 1 0.000000020 -0.000001318 0.000000676 42 1 -0.000000263 0.000001280 -0.000000055 43 1 0.000000026 0.000001270 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003614 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000036 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -1.82D-12 DEPred=-6.22D-12 R= 2.92D-01 Trust test= 2.92D-01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.58978995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68459 0.31541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 -0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 -0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 0.00000 -0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 -0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 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-0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.616148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318277 7.278276 2 9 0 -1.117584 7.949357 3.830002 3 9 0 3.886695 9.618561 3.858114 4 8 0 3.104096 5.630773 4.900762 5 1 0 3.259501 5.388348 3.966188 6 7 0 5.281247 7.428707 0.957491 7 7 0 4.376833 6.028880 2.470983 8 7 0 4.959886 7.077848 3.090271 9 7 0 2.045529 7.545526 8.477222 10 7 0 -0.362070 9.394117 15.463716 11 6 0 4.592462 6.286000 1.193334 12 6 0 5.490408 7.901365 2.173730 13 6 0 4.932935 7.176721 4.541278 14 6 0 3.528688 6.933775 5.059556 15 6 0 2.414500 8.012837 4.918588 16 6 0 1.056035 7.523326 4.579229 17 6 0 0.112345 8.380430 4.146406 18 6 0 0.347007 9.811562 4.260672 19 6 0 1.636145 10.187593 4.203199 20 6 0 2.660898 9.352325 4.356317 21 6 0 3.059346 7.586274 6.291726 22 6 0 2.276070 6.926762 7.357084 23 6 0 0.975927 5.536116 8.857419 24 6 0 1.308884 6.770027 9.345534 25 6 0 0.949585 7.317670 10.667250 26 6 0 0.334608 6.521073 11.642169 27 6 0 -0.006414 7.050537 12.876473 28 6 0 0.270965 8.394682 13.152907 29 6 0 0.890083 9.199491 12.190658 30 6 0 1.225459 8.659658 10.957986 31 6 0 -0.079693 8.948471 14.433017 32 1 0 4.240152 5.626635 0.413499 33 1 0 6.002618 8.815469 2.436784 34 1 0 0.824407 6.471841 4.695390 35 1 0 -0.477020 10.448587 4.576529 36 1 0 3.686048 8.378499 6.689136 37 1 0 0.399310 4.753533 9.328250 38 1 0 0.125886 5.475458 11.443461 39 1 0 -0.481490 6.430894 13.628529 40 1 0 1.103163 10.239261 12.412125 41 1 0 1.704726 9.273127 10.204448 42 1 0 5.314117 8.155708 4.821088 43 1 0 5.575876 6.399898 4.964203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122072 0.000000 3 F 5.948760 5.275400 0.000000 4 O 2.827018 4.934059 4.195478 0.000000 5 H 3.702183 5.073085 4.277822 0.977930 0.000000 6 N 7.609703 7.033308 3.892794 4.849942 4.159661 7 N 5.593562 5.976937 3.879456 2.771673 1.973411 8 N 5.646101 6.184042 2.862961 2.969151 2.552048 9 N 2.567210 5.636046 5.387349 4.192602 5.145539 10 N 9.353634 11.747402 12.360922 11.736825 12.702563 11 C 6.846679 6.505643 4.324942 4.048404 3.204885 12 C 6.914544 6.812569 2.890987 4.276305 3.808557 13 C 4.691263 6.140982 2.742976 2.421536 2.515827 14 C 3.350536 4.912336 2.963058 1.379605 1.912135 15 C 3.671664 3.696574 2.422873 2.479938 2.917025 16 C 3.528524 2.338260 3.594810 2.807080 3.128772 17 C 4.628054 1.341141 3.982688 4.132825 4.346220 18 C 5.557221 2.407968 3.567730 5.048788 5.304165 19 C 5.759097 3.568192 2.346882 4.837983 5.071904 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861960 3.276762 2.400160 3.206098 22 C 1.743937 5.000290 4.699222 2.898057 3.851238 23 C 1.714405 5.956630 7.080394 4.493684 5.400063 24 C 2.543601 6.140006 6.698585 4.927138 5.886536 25 C 3.989322 7.170787 7.764345 6.382783 7.345898 26 C 4.702002 8.073340 9.099630 7.342293 8.292089 27 C 6.078083 9.158669 10.152923 8.677729 9.634430 28 C 6.764621 9.436257 10.048113 9.152253 10.117569 29 C 6.301512 8.688737 8.864909 8.413097 9.369144 30 C 4.985031 7.536746 7.642634 7.028043 7.982733 31 C 8.198353 10.700439 11.314143 10.583361 11.548991 32 H 7.358983 6.765565 5.284485 4.628841 3.693245 33 H 7.415750 7.306741 2.672501 4.961341 4.648540 34 H 2.934995 2.589069 4.469954 2.438556 2.763219 35 H 6.161328 2.685847 4.499675 6.011726 6.319820 36 H 3.746357 5.606575 3.097209 3.329707 4.066619 37 H 2.445288 6.537966 8.108807 5.261946 6.110270 38 H 4.423423 8.101306 9.425842 7.190325 8.107820 39 H 6.776777 9.935868 11.167062 9.469453 10.413584 40 H 7.129247 9.155775 9.016897 9.036729 9.975720 41 H 4.920661 7.095870 6.719842 6.584381 7.511639 42 H 5.275677 6.510884 2.259379 3.356463 3.551138 43 H 4.719975 6.963450 3.799547 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618920 6.142592 0.000000 10 N 15.688863 14.233521 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431647 1.454621 4.895384 12.339108 14 C 4.488135 2.870348 2.438682 3.775505 11.377074 15 C 4.924402 3.711820 3.270465 3.608101 10.991679 16 C 5.565820 4.207823 4.201845 4.021684 11.134763 17 C 6.147560 5.150018 5.129405 4.815624 11.372517 18 C 6.398103 5.809576 5.488323 5.079290 11.233221 19 C 5.606499 5.273219 4.685763 5.041367 11.463931 20 C 4.703036 4.188581 3.472962 4.541482 11.511490 21 C 5.780634 4.331204 3.757641 2.409539 9.954887 22 C 7.087865 5.393828 5.042954 1.300279 8.874970 23 C 9.193831 7.252278 7.176967 2.307883 7.766438 24 C 9.304450 7.564461 7.249337 1.377683 6.863678 25 C 10.632734 8.976959 8.576166 2.459519 5.388706 26 C 11.809122 10.034564 9.738487 3.740808 4.831560 27 C 13.044711 11.337145 10.974271 4.879436 3.508943 28 C 13.219841 11.685832 11.179297 5.072689 2.596043 29 C 12.190244 10.801958 10.192238 4.226141 3.509796 30 C 10.861609 9.427691 8.851497 2.840422 4.833351 31 C 14.582152 13.094842 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182812 33 H 2.152160 3.226364 2.129239 7.331998 14.510170 34 H 5.894990 4.214728 4.477258 4.116575 11.220707 35 H 7.441421 6.893985 6.567404 5.477812 10.938737 36 H 6.024825 4.877572 4.033136 2.565618 9.716583 37 H 10.052834 8.029279 8.069305 3.351046 7.730372 38 H 11.846877 9.943953 9.783200 4.094971 5.635285 39 H 13.955642 12.176031 11.877794 5.845014 3.487529 40 H 12.512563 11.281424 10.571934 4.860836 3.489038 41 H 10.084622 8.801805 8.125689 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125110 43 H 4.147167 2.791326 2.085828 5.110491 12.428368 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647903 4.124062 2.680293 1.557454 0.000000 16 C 5.049909 5.058953 3.892549 2.586948 1.483311 17 C 5.760097 5.748436 4.984268 3.820739 2.455871 18 C 6.313639 5.870158 5.296402 4.363825 2.818296 19 C 5.746435 4.919444 4.477552 3.860362 2.418094 20 C 4.810171 3.856825 3.151130 2.664018 1.473462 21 C 5.480398 4.792415 2.596563 1.471149 1.575846 22 C 6.615744 6.176486 3.879456 2.616818 2.673011 23 C 8.507635 8.405156 6.081001 4.784747 4.870116 24 C 8.801962 8.378535 6.031586 4.829488 4.729146 25 C 10.202449 9.648816 7.308521 6.184284 5.972968 26 C 11.285509 10.869168 8.485113 7.328250 7.194293 27 C 12.578947 12.061827 9.689612 8.579905 8.373457 28 C 12.890045 12.166687 9.868007 8.845866 8.517310 29 C 11.963995 11.098963 8.885341 7.933998 7.524294 30 C 10.598084 9.794281 7.557686 6.563155 6.189226 31 C 14.290101 13.506020 11.229962 10.244080 9.880323 32 H 1.080290 3.136232 4.463325 4.878590 5.415053 33 H 3.151653 1.080343 2.873780 4.066944 4.436007 34 H 5.147540 5.493076 4.171404 2.767514 2.225507 35 H 7.380568 6.918958 6.322497 5.350973 3.796152 36 H 5.950124 4.885925 2.759039 2.183465 2.210291 37 H 9.279431 9.328199 7.024294 5.724353 5.842018 38 H 11.210370 10.981396 8.581501 7.379702 7.365461 39 H 13.431308 13.001472 10.604262 9.474265 9.314095 40 H 12.396158 11.381494 9.273432 8.418413 7.926516 41 H 9.922808 8.983627 6.847463 5.938798 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898657 3.169929 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730670 4.053871 3.626886 2.650190 22 C 3.092063 4.135615 4.650927 4.581431 3.877635 23 C 4.717873 5.570416 6.309125 6.613160 6.136978 24 C 4.832087 5.572795 6.002664 6.183079 5.778278 25 C 6.092424 6.659717 6.901220 7.105756 6.848086 26 C 7.170083 7.726129 8.081706 8.394977 8.155443 27 C 8.378340 8.831579 9.054291 9.368286 9.219861 28 C 8.653529 9.007909 9.004731 9.229058 9.165635 29 C 7.795571 8.123160 7.972092 8.082850 8.033433 30 C 6.481396 6.907576 6.852195 6.937607 6.791340 31 C 10.020881 10.304073 10.217808 10.446468 10.450542 32 H 5.575782 6.209410 6.889916 6.476497 5.649834 33 H 5.543319 6.148770 6.025338 4.906020 3.891004 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385981 4.370389 3.695241 2.727877 37 H 5.536808 6.331528 7.160080 7.571322 7.140293 38 H 7.223339 7.854048 8.393042 8.769634 8.466640 39 H 9.243766 9.698659 9.993601 10.365037 10.216813 40 H 8.290524 8.529893 8.197615 8.226372 8.252832 41 H 5.926694 6.327121 6.120604 6.070910 5.926312 42 H 4.311574 5.250155 5.265749 4.247096 2.947453 43 H 4.673250 5.868685 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307776 7.332211 9.053350 9.470002 10.900772 33 H 5.003434 6.454744 8.788989 8.599174 9.773285 34 H 2.963984 3.065761 4.268608 4.684813 6.032761 35 H 4.862162 5.264432 6.676035 6.282091 6.995336 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840253 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199404 7.343640 43 H 3.082650 4.110011 6.087921 6.127012 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627511 12.754989 11.378656 33 H 11.051230 12.174176 12.159942 11.019235 9.770179 34 H 6.964198 8.243498 8.690984 7.976430 6.645862 35 H 8.124492 8.980940 8.850552 7.836082 6.842638 36 H 6.262165 7.326725 7.310498 6.225608 4.935243 37 H 2.912490 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716928 9.742161 8.658645 7.391387 43 H 8.490041 9.705118 9.958721 9.056271 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088234 5.542227 6.116188 0.000000 35 H 9.977904 7.926775 7.016501 4.185971 0.000000 36 H 8.629795 6.874839 4.862092 3.974840 5.106810 37 H 6.624620 9.746136 9.766713 4.959504 7.468631 38 H 4.587105 11.773279 11.261078 6.856907 8.500016 39 H 2.673357 14.056235 13.152376 9.028178 9.903564 40 H 2.673816 13.231933 11.204430 8.591807 7.996084 41 H 4.601124 10.751185 8.889203 6.242747 6.149407 42 H 11.050377 5.193886 2.567922 4.796739 6.233328 43 H 11.319856 4.805309 3.522064 4.759611 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611052 2.251678 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548765 6.332369 4.958548 4.300514 0.000000 41 H 4.133209 4.785244 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829344 10.683401 8.927327 43 H 3.234456 6.967946 8.516911 10.571811 9.498285 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120493 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489281269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000007 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2270 211. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2496. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3335 3255. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000000228 -0.000000787 2 9 -0.000000317 0.000000650 0.000000435 3 9 -0.000000612 0.000001423 0.000000588 4 8 0.000000164 0.000000891 -0.000000811 5 1 0.000000088 0.000001304 -0.000000919 6 7 -0.000000431 0.000002729 -0.000000311 7 7 -0.000000130 0.000002033 -0.000000812 8 7 -0.000000238 0.000001913 -0.000000443 9 7 0.000000134 -0.000000609 -0.000000025 10 7 0.000000421 -0.000003622 0.000000872 11 6 -0.000000269 0.000002504 -0.000000677 12 6 -0.000000484 0.000002326 -0.000000179 13 6 -0.000000145 0.000001317 -0.000000387 14 6 -0.000000102 0.000000946 -0.000000355 15 6 -0.000000197 0.000000724 0.000000140 16 6 -0.000000203 0.000000740 0.000000005 17 6 -0.000000353 0.000000613 0.000000469 18 6 -0.000000603 0.000000789 0.000001037 19 6 -0.000000644 0.000000941 0.000001047 20 6 -0.000000459 0.000001014 0.000000596 21 6 -0.000000060 0.000000395 -0.000000066 22 6 0.000000180 -0.000000138 -0.000000273 23 6 0.000000503 -0.000000923 -0.000000684 24 6 0.000000327 -0.000001068 -0.000000198 25 6 0.000000363 -0.000001610 0.000000006 26 6 0.000000581 -0.000002070 -0.000000279 27 6 0.000000574 -0.000002660 -0.000000033 28 6 0.000000401 -0.000002672 0.000000414 29 6 0.000000222 -0.000002143 0.000000653 30 6 0.000000171 -0.000001698 0.000000473 31 6 0.000000402 -0.000003144 0.000000835 32 1 -0.000000211 0.000002761 -0.000000910 33 1 -0.000000571 0.000002296 0.000000146 34 1 0.000000001 0.000000621 -0.000000329 35 1 -0.000000649 0.000000440 0.000001334 36 1 -0.000000153 0.000000330 0.000000177 37 1 0.000000658 -0.000001188 -0.000000911 38 1 0.000000720 -0.000002024 -0.000000617 39 1 0.000000746 -0.000002950 -0.000000200 40 1 0.000000037 -0.000002231 0.000001097 41 1 0.000000007 -0.000001312 0.000000676 42 1 -0.000000276 0.000001301 -0.000000049 43 1 0.000000037 0.000001290 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000033 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 9.09D-13 DEPred=-5.62D-12 R=-1.62D-01 Trust test=-1.62D-01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.13040439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708491D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 -0.00000 0.00000 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-0.00000 -0.00574 D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12876 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.056620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606852 5.318268 7.278279 2 9 0 -1.117601 7.949371 3.830064 3 9 0 3.886677 9.618559 3.858080 4 8 0 3.104102 5.630771 4.900755 5 1 0 3.259503 5.388348 3.966181 6 7 0 5.281256 7.428695 0.957480 7 7 0 4.376836 6.028876 2.470975 8 7 0 4.959888 7.077847 3.090261 9 7 0 2.045537 7.545523 8.477218 10 7 0 -0.362105 9.394131 15.463693 11 6 0 4.592469 6.285990 1.193325 12 6 0 5.490414 7.901360 2.173717 13 6 0 4.932937 7.176726 4.541267 14 6 0 3.528692 6.933775 5.059548 15 6 0 2.414503 8.012833 4.918586 16 6 0 1.056032 7.523326 4.579241 17 6 0 0.112335 8.380437 4.146451 18 6 0 0.347001 9.811568 4.260735 19 6 0 1.636138 10.187594 4.203237 20 6 0 2.660894 9.352325 4.356319 21 6 0 3.059355 7.586271 6.291723 22 6 0 2.276083 6.926757 7.357082 23 6 0 0.975945 5.536108 8.857419 24 6 0 1.308895 6.770023 9.345532 25 6 0 0.949589 7.317669 10.667244 26 6 0 0.334597 6.521077 11.642157 27 6 0 -0.006434 7.050545 12.876458 28 6 0 0.270952 8.394688 13.152894 29 6 0 0.890084 9.199492 12.190650 30 6 0 1.225469 8.659655 10.957981 31 6 0 -0.079717 8.948482 14.432999 32 1 0 4.240162 5.626621 0.413493 33 1 0 6.002623 8.815463 2.436768 34 1 0 0.824408 6.471838 4.695390 35 1 0 -0.477017 10.448589 4.576623 36 1 0 3.686056 8.378497 6.689132 37 1 0 0.399333 4.753523 9.328253 38 1 0 0.125867 5.475464 11.443449 39 1 0 -0.481522 6.430906 13.628509 40 1 0 1.103169 10.239261 12.412117 41 1 0 1.704747 9.273120 10.204448 42 1 0 5.314113 8.155717 4.821072 43 1 0 5.575883 6.399909 4.964194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948769 5.275393 0.000000 4 O 2.827018 4.934072 4.195479 0.000000 5 H 3.702183 5.073106 4.277816 0.977930 0.000000 6 N 7.609707 7.033364 3.892793 4.849943 4.159661 7 N 5.593562 5.976977 3.879450 2.771673 1.973410 8 N 5.646102 6.184071 2.862961 2.969152 2.552048 9 N 2.567209 5.636007 5.387365 4.192603 5.145539 10 N 9.353634 11.747316 12.360937 11.736828 12.702564 11 C 6.846682 6.505699 4.324936 4.048405 3.204885 12 C 6.914547 6.812609 2.890990 4.276306 3.808558 13 C 4.691262 6.140994 2.742983 2.421538 2.515830 14 C 3.350536 4.912342 2.963063 1.379605 1.912135 15 C 3.671666 3.696575 2.422875 2.479936 2.917023 16 C 3.528525 2.338260 3.594805 2.807085 3.128779 17 C 4.628046 1.341141 3.982683 4.132833 4.346235 18 C 5.557207 2.407969 3.567729 5.048792 5.304178 19 C 5.759086 3.568190 2.346883 4.837984 5.071910 20 C 5.091411 4.064756 1.349692 3.787190 4.027859 21 C 2.868256 4.861951 3.276778 2.400161 3.206098 22 C 1.743937 5.000268 4.699236 2.898058 3.851237 23 C 1.714405 5.956599 7.080406 4.493685 5.400063 24 C 2.543601 6.139962 6.698600 4.927139 5.886536 25 C 3.989321 7.170729 7.764360 6.382785 7.345899 26 C 4.702002 8.073271 9.099644 7.342296 8.292091 27 C 6.078083 9.158593 10.152938 8.677732 9.634432 28 C 6.764621 9.436183 10.048128 9.152255 10.117569 29 C 6.301512 8.688671 8.864925 8.413097 9.369144 30 C 4.985031 7.536689 7.642651 7.028043 7.982732 31 C 8.198353 10.700358 11.314159 10.583363 11.548992 32 H 7.358987 6.765630 5.284478 4.628842 3.693245 33 H 7.415754 7.306777 2.672512 4.961343 4.648541 34 H 2.935005 2.589071 4.469947 2.438560 2.763220 35 H 6.161303 2.685850 4.499675 6.011726 6.319831 36 H 3.746356 5.606562 3.097233 3.329708 4.066620 37 H 2.445288 6.537936 8.108818 5.261946 6.110270 38 H 4.423423 8.101238 9.425855 7.190330 8.107823 39 H 6.776777 9.935787 11.167075 9.469456 10.413587 40 H 7.129247 9.155712 9.016914 9.036729 9.975719 41 H 4.920661 7.095825 6.719861 6.584379 7.511637 42 H 5.275677 6.510885 2.259388 3.356464 3.551139 43 H 4.719973 6.963463 3.799554 2.589459 2.717518 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187184 6.618921 6.142595 0.000000 10 N 15.688871 14.233524 13.667136 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422443 12 C 1.321511 2.198775 1.341523 7.192213 14.598076 13 C 3.609480 2.431648 1.454621 4.895386 12.339115 14 C 4.488139 2.870349 2.438683 3.775506 11.377077 15 C 4.924414 3.711823 3.270468 3.608098 10.991670 16 C 5.565844 4.207838 4.201858 4.021671 11.134735 17 C 6.147609 5.150051 5.129430 4.815588 11.372451 18 C 6.398160 5.809610 5.488349 5.079244 11.233137 19 C 5.606545 5.273243 4.685783 5.041335 11.463875 20 C 4.703058 4.188590 3.472971 4.541476 11.511474 21 C 5.780642 4.331206 3.757643 2.409539 9.954888 22 C 7.087871 5.393829 5.042956 1.300279 8.874971 23 C 9.193837 7.252279 7.176969 2.307883 7.766439 24 C 9.304457 7.564462 7.249340 1.377683 6.863679 25 C 10.632741 8.976961 8.576170 2.459519 5.388707 26 C 11.809130 10.034567 9.738493 3.740809 4.831560 27 C 13.044719 11.337148 10.974277 4.879437 3.508943 28 C 13.219849 11.685835 11.179302 5.072690 2.596043 29 C 12.190251 10.801959 10.192241 4.226140 3.509797 30 C 10.861616 9.427692 8.851499 2.840421 4.833351 31 C 14.582160 13.094845 12.552076 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182816 33 H 2.152160 3.226364 2.129239 7.332006 14.510183 34 H 5.895002 4.214734 4.477263 4.116573 11.220693 35 H 7.441482 6.894019 6.567429 5.477747 10.938619 36 H 6.024833 4.877575 4.033139 2.565619 9.716587 37 H 10.052838 8.029278 8.069306 3.351046 7.730372 38 H 11.846885 9.943957 9.783207 4.094973 5.635285 39 H 13.955651 12.176035 11.877801 5.845015 3.487529 40 H 12.512570 11.281424 10.571936 4.860835 3.489038 41 H 10.084629 8.801805 8.125689 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125119 43 H 4.147164 2.791330 2.085828 5.110490 12.428376 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621132 1.516426 0.000000 15 C 4.647912 4.124071 2.680290 1.557451 0.000000 16 C 5.049932 5.058972 3.892553 2.586950 1.483312 17 C 5.760144 5.748472 4.984276 3.820742 2.455872 18 C 6.313691 5.870199 5.296405 4.363823 2.818294 19 C 5.746475 4.919478 4.477553 3.860358 2.418091 20 C 4.810189 3.856843 3.151130 2.664017 1.473462 21 C 5.480403 4.792421 2.596562 1.471149 1.575847 22 C 6.615748 6.176492 3.879456 2.616818 2.673010 23 C 8.507638 8.405160 6.081002 4.784748 4.870115 24 C 8.801966 8.378541 6.031588 4.829489 4.729143 25 C 10.202454 9.648823 7.308524 6.184286 5.972963 26 C 11.285514 10.869177 8.485120 7.328254 7.194286 27 C 12.578952 12.061836 9.689620 8.579908 8.373450 28 C 12.890050 12.166696 9.868012 8.845868 8.517303 29 C 11.964000 11.098970 8.885342 7.933998 7.524289 30 C 10.598088 9.794287 7.557687 6.563155 6.189222 31 C 14.290106 13.506029 11.229969 10.244083 9.880315 32 H 1.080290 3.136232 4.463326 4.878594 5.415063 33 H 3.151653 1.080343 2.873779 4.066948 4.436017 34 H 5.147551 5.493085 4.171407 2.767516 2.225508 35 H 7.380625 6.919000 6.322496 5.350966 3.796148 36 H 5.950130 4.885933 2.759038 2.183467 2.210292 37 H 9.279434 9.328203 7.024295 5.724353 5.842018 38 H 11.210375 10.981405 8.581511 7.379706 7.365455 39 H 13.431313 13.001482 10.604272 9.474269 9.314087 40 H 12.396163 11.381500 9.273432 8.418412 7.926512 41 H 9.922812 8.983632 6.847459 5.938796 5.480183 42 H 4.144538 2.665384 1.087203 2.176636 2.904766 43 H 3.898658 3.169925 1.093477 2.117805 3.549356 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364533 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730659 4.053853 3.626872 2.650190 22 C 3.092057 4.135594 4.650899 4.581410 3.877632 23 C 4.717866 5.570391 6.309092 6.613137 6.136975 24 C 4.832073 5.572758 6.002616 6.183047 5.778272 25 C 6.092405 6.659670 6.901160 7.105716 6.848077 26 C 7.170060 7.726075 8.081639 8.394932 8.155431 27 C 8.378315 8.831520 9.054217 9.368237 9.219848 28 C 8.653505 9.007851 9.004656 9.229008 9.165621 29 C 7.795551 8.123108 7.972022 8.082803 8.033422 30 C 6.481379 6.907530 6.852133 6.937565 6.791331 31 C 10.020855 10.304010 10.217728 10.446415 10.450527 32 H 5.575808 6.209464 6.889975 6.476541 5.649853 33 H 5.543336 6.148802 6.025375 4.906053 3.891022 34 H 1.082944 2.109771 3.401564 3.835096 3.432907 35 H 3.302637 2.193089 1.088387 2.161703 3.331188 36 H 3.478503 4.385968 4.370366 3.695222 2.727877 37 H 5.536802 6.331504 7.160049 7.571301 7.140291 38 H 7.223316 7.853994 8.392978 8.769592 8.466629 39 H 9.243739 9.698596 9.993524 10.364986 10.216798 40 H 8.290505 8.529843 8.197546 8.226326 8.252820 41 H 5.926682 6.327084 6.120550 6.070873 5.926306 42 H 4.311572 5.250154 5.265742 4.247087 2.947447 43 H 4.673255 5.868693 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306093 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127305 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307782 7.332216 9.053353 9.470006 10.900776 33 H 5.003441 6.454751 8.788994 8.599182 9.773294 34 H 2.963988 3.065765 4.268611 4.684811 6.032755 35 H 4.862136 5.264391 6.675986 6.282024 6.995251 36 H 1.085500 2.131134 4.486128 3.910824 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951564 6.156443 5.896754 4.634855 3.406445 41 H 4.471000 3.733541 4.038675 2.675805 2.146679 42 H 2.751548 4.143829 6.478746 6.199408 7.343645 43 H 3.082645 4.110008 6.087921 6.127013 7.400653 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243362 13.627515 12.754993 11.378660 33 H 11.051241 12.174187 12.159953 11.019244 9.770187 34 H 6.964188 8.243486 8.690974 7.976423 6.645859 35 H 8.124399 8.980836 8.850446 7.835983 6.842549 36 H 6.262169 7.326729 7.310501 6.225608 4.935242 37 H 2.912489 4.246259 5.282276 5.310442 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602025 9.716937 9.742168 8.658648 7.391388 43 H 8.490050 9.705128 9.958727 9.056271 7.743257 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450729 4.167569 0.000000 34 H 10.088222 5.542239 6.116197 0.000000 35 H 9.977791 7.926841 7.016539 4.185972 0.000000 36 H 8.629798 6.874845 4.862100 3.974844 5.106776 37 H 6.624621 9.746138 9.766718 4.959507 7.468585 38 H 4.587105 11.773283 11.261090 6.856895 8.499926 39 H 2.673357 14.056238 13.152389 9.028164 9.903457 40 H 2.673816 13.231937 11.204438 8.591802 7.995985 41 H 4.601125 10.751190 8.889209 6.242747 6.149329 42 H 11.050386 5.193886 2.567921 4.796738 6.233315 43 H 11.319863 4.805311 3.522058 4.759617 7.292436 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611058 2.251674 0.000000 39 H 8.325670 4.699119 2.460951 0.000000 40 H 6.548764 6.332371 4.958548 4.300514 0.000000 41 H 4.133205 4.785246 4.295367 4.958039 2.483773 42 H 2.487940 7.486299 8.829356 10.683413 8.927327 43 H 3.234450 6.967946 8.516925 10.571825 9.498281 41 42 43 41 H 0.000000 42 H 6.576994 0.000000 43 H 7.120484 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267963 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490964657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000016 -0.000014 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2103 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1852 687. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000000251 -0.000000889 2 9 -0.000000329 0.000000610 0.000000372 3 9 -0.000000585 0.000001408 0.000000635 4 8 0.000000176 0.000000950 -0.000000865 5 1 0.000000133 0.000001268 -0.000000854 6 7 -0.000000511 0.000002832 -0.000000408 7 7 -0.000000083 0.000001947 -0.000000695 8 7 -0.000000367 0.000001854 -0.000000412 9 7 0.000000145 -0.000000591 0.000000018 10 7 0.000000493 -0.000003626 0.000000931 11 6 -0.000000236 0.000002619 -0.000000583 12 6 -0.000000382 0.000002225 -0.000000201 13 6 -0.000000151 0.000001368 -0.000000432 14 6 0.000000013 0.000000682 -0.000000413 15 6 -0.000000268 0.000001007 0.000000251 16 6 -0.000000177 0.000000653 0.000000149 17 6 -0.000000378 0.000000713 0.000000528 18 6 -0.000000604 0.000000657 0.000000910 19 6 -0.000000564 0.000000982 0.000000962 20 6 -0.000000517 0.000001045 0.000000672 21 6 -0.000000068 0.000000352 -0.000000212 22 6 0.000000046 -0.000000195 -0.000000164 23 6 0.000000523 -0.000000908 -0.000000718 24 6 0.000000358 -0.000001010 -0.000000276 25 6 0.000000338 -0.000001576 -0.000000001 26 6 0.000000584 -0.000002081 -0.000000256 27 6 0.000000586 -0.000002497 0.000000035 28 6 0.000000425 -0.000002653 0.000000462 29 6 0.000000153 -0.000002211 0.000000790 30 6 0.000000144 -0.000001693 0.000000469 31 6 0.000000356 -0.000003229 0.000000594 32 1 -0.000000254 0.000002797 -0.000000909 33 1 -0.000000588 0.000002314 0.000000137 34 1 -0.000000020 0.000000636 -0.000000285 35 1 -0.000000675 0.000000468 0.000001268 36 1 -0.000000104 0.000000311 0.000000181 37 1 0.000000672 -0.000001189 -0.000000923 38 1 0.000000741 -0.000002036 -0.000000622 39 1 0.000000768 -0.000002943 -0.000000217 40 1 0.000000042 -0.000002263 0.000001084 41 1 0.000000018 -0.000001314 0.000000659 42 1 -0.000000276 0.000001306 -0.000000049 43 1 0.000000031 0.000001262 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000044 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -1.09D-11 DEPred=-1.06D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.42200748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28375 0.71625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 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-0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.272253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606818 5.318283 7.278268 2 9 0 -1.117596 7.949367 3.830018 3 9 0 3.886681 9.618560 3.858088 4 8 0 3.104094 5.630775 4.900759 5 1 0 3.259504 5.388348 3.966187 6 7 0 5.281269 7.428690 0.957492 7 7 0 4.376850 6.028869 2.470987 8 7 0 4.959892 7.077845 3.090273 9 7 0 2.045525 7.545528 8.477218 10 7 0 -0.362058 9.394110 15.463720 11 6 0 4.592488 6.285982 1.193338 12 6 0 5.490418 7.901359 2.173729 13 6 0 4.932932 7.176727 4.541278 14 6 0 3.528683 6.933779 5.059552 15 6 0 2.414495 8.012838 4.918581 16 6 0 1.056028 7.523329 4.579225 17 6 0 0.112335 8.380437 4.146417 18 6 0 0.346999 9.811568 4.260692 19 6 0 1.636137 10.187596 4.203209 20 6 0 2.660891 9.352327 4.356310 21 6 0 3.059339 7.586278 6.291721 22 6 0 2.276063 6.926766 7.357079 23 6 0 0.975917 5.536121 8.857412 24 6 0 1.308879 6.770029 9.345530 25 6 0 0.949584 7.317671 10.667247 26 6 0 0.334611 6.521071 11.642167 27 6 0 -0.006409 7.050534 12.876473 28 6 0 0.270971 8.394679 13.152908 29 6 0 0.890084 9.199490 12.190658 30 6 0 1.225457 8.659659 10.957984 31 6 0 -0.079684 8.948467 14.433020 32 1 0 4.240190 5.626608 0.413505 33 1 0 6.002621 8.815466 2.436782 34 1 0 0.824402 6.471842 4.695379 35 1 0 -0.477023 10.448592 4.576564 36 1 0 3.686040 8.378504 6.689132 37 1 0 0.399298 4.753539 9.328243 38 1 0 0.125890 5.475457 11.443459 39 1 0 -0.481480 6.430890 13.628530 40 1 0 1.103164 10.239260 12.412125 41 1 0 1.704721 9.273128 10.204446 42 1 0 5.314107 8.155719 4.821084 43 1 0 5.575875 6.399911 4.964212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122057 0.000000 3 F 5.948764 5.275394 0.000000 4 O 2.827019 4.934068 4.195478 0.000000 5 H 3.702184 5.073102 4.277819 0.977930 0.000000 6 N 7.609705 7.033348 3.892796 4.849942 4.159660 7 N 5.593564 5.976974 3.879458 2.771674 1.973411 8 N 5.646102 6.184063 2.862963 2.969151 2.552047 9 N 2.567210 5.636034 5.387363 4.192602 5.145539 10 N 9.353634 11.747388 12.360941 11.736825 12.702563 11 C 6.846681 6.505690 4.324944 4.048405 3.204884 12 C 6.914546 6.812595 2.890989 4.276304 3.808556 13 C 4.691265 6.140990 2.742980 2.421537 2.515828 14 C 3.350536 4.912340 2.963061 1.379605 1.912135 15 C 3.671661 3.696575 2.422875 2.479937 2.917026 16 C 3.528517 2.338260 3.594806 2.807084 3.128780 17 C 4.628040 1.341141 3.982684 4.132831 4.346233 18 C 5.557205 2.407969 3.567729 5.048791 5.304177 19 C 5.759085 3.568191 2.346883 4.837984 5.071910 20 C 5.091407 4.064756 1.349692 3.787189 4.027861 21 C 2.868256 4.861954 3.276773 2.400160 3.206099 22 C 1.743937 5.000279 4.699232 2.898057 3.851238 23 C 1.714405 5.956613 7.080403 4.493685 5.400064 24 C 2.543601 6.139991 6.698598 4.927138 5.886537 25 C 3.989322 7.170772 7.764360 6.382783 7.345899 26 C 4.702002 8.073326 9.099644 7.342292 8.292089 27 C 6.078083 9.158656 10.152939 8.677728 9.634430 28 C 6.764621 9.436243 10.048131 9.152252 10.117569 29 C 6.301511 8.688721 8.864928 8.413097 9.369145 30 C 4.985031 7.536730 7.642652 7.028043 7.982734 31 C 8.198353 10.700425 11.314162 10.583361 11.548992 32 H 7.358987 6.765622 5.284487 4.628842 3.693245 33 H 7.415751 7.306759 2.672503 4.961340 4.648538 34 H 2.934994 2.589070 4.469949 2.438559 2.763223 35 H 6.161305 2.685849 4.499675 6.011727 6.319831 36 H 3.746357 5.606568 3.097226 3.329707 4.066619 37 H 2.445288 6.537948 8.108814 5.261946 6.110271 38 H 4.423423 8.101295 9.425854 7.190324 8.107819 39 H 6.776777 9.935856 11.167077 9.469452 10.413584 40 H 7.129247 9.155760 9.016917 9.036729 9.975722 41 H 4.920661 7.095854 6.719861 6.584381 7.511640 42 H 5.275678 6.510883 2.259383 3.356463 3.551138 43 H 4.719978 6.963459 3.799551 2.589459 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618923 6.142592 0.000000 10 N 15.688871 14.233524 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422445 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895381 12.339102 14 C 4.488138 2.870351 2.438683 3.775505 11.377074 15 C 4.924413 3.711830 3.270469 3.608104 10.991684 16 C 5.565839 4.207842 4.201856 4.021684 11.134766 17 C 6.147596 5.150050 5.129424 4.815613 11.372508 18 C 6.398145 5.809609 5.488343 5.079274 11.233204 19 C 5.606534 5.273244 4.685779 5.041356 11.463922 20 C 4.703055 4.188595 3.472971 4.541484 11.511495 21 C 5.780640 4.331208 3.757643 2.409539 9.954888 22 C 7.087870 5.393831 5.042955 1.300279 8.874971 23 C 9.193835 7.252280 7.176968 2.307883 7.766439 24 C 9.304455 7.564463 7.249337 1.377683 6.863679 25 C 10.632740 8.976962 8.576166 2.459519 5.388707 26 C 11.809126 10.034565 9.738486 3.740807 4.831560 27 C 13.044717 11.337146 10.974270 4.879436 3.508943 28 C 13.219848 11.685835 11.179296 5.072689 2.596043 29 C 12.190252 10.801962 10.192239 4.226141 3.509797 30 C 10.861617 9.427695 8.851498 2.840422 4.833351 31 C 14.582160 13.094845 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574513 16.182822 33 H 2.152160 3.226364 2.129239 7.332000 14.510172 34 H 5.895000 4.214740 4.477263 4.116582 11.220718 35 H 7.441466 6.894018 6.567423 5.477785 10.938707 36 H 6.024831 4.877576 4.033138 2.565616 9.716581 37 H 10.052837 8.029280 8.069305 3.351046 7.730372 38 H 11.846880 9.943952 9.783198 4.094971 5.635285 39 H 13.955646 12.176032 11.877792 5.845014 3.487529 40 H 12.512572 11.281428 10.571936 4.860836 3.489038 41 H 10.084631 8.801810 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125105 43 H 4.147165 2.791326 2.085828 5.110482 12.428353 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061888 3.621130 1.516426 0.000000 15 C 4.647916 4.124068 2.680292 1.557452 0.000000 16 C 5.049932 5.058965 3.892552 2.586949 1.483312 17 C 5.760138 5.748459 4.984274 3.820742 2.455872 18 C 6.313684 5.870185 5.296404 4.363824 2.818295 19 C 5.746471 4.919466 4.477552 3.860360 2.418092 20 C 4.810191 3.856837 3.151130 2.664017 1.473462 21 C 5.480404 4.792419 2.596562 1.471149 1.575846 22 C 6.615749 6.176489 3.879454 2.616818 2.673011 23 C 8.507638 8.405158 6.081000 4.784747 4.870116 24 C 8.801967 8.378538 6.031583 4.829488 4.729148 25 C 10.202455 9.648819 7.308517 6.184284 5.972971 26 C 11.285513 10.869169 8.485108 7.328250 7.194296 27 C 12.578952 12.061829 9.689607 8.579905 8.373461 28 C 12.890052 12.166690 9.868002 8.845866 8.517314 29 C 11.964003 11.098967 8.885336 7.933998 7.524299 30 C 10.598092 9.794286 7.557682 6.563156 6.189230 31 C 14.290108 13.506024 11.229957 10.244081 9.880328 32 H 1.080290 3.136232 4.463325 4.878594 5.415068 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147554 5.493081 4.171406 2.767516 2.225507 35 H 7.380616 6.918986 6.322496 5.350969 3.796149 36 H 5.950130 4.885930 2.759036 2.183466 2.210291 37 H 9.279434 9.328201 7.024294 5.724353 5.842018 38 H 11.210372 10.981396 8.581496 7.379701 7.365464 39 H 13.431312 13.001473 10.604257 9.474265 9.314099 40 H 12.396168 11.381499 9.273427 8.418413 7.926522 41 H 9.922817 8.983632 6.847460 5.938798 5.480189 42 H 4.144538 2.665384 1.087203 2.176636 2.904766 43 H 3.898656 3.169927 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730663 4.053861 3.626878 2.650190 22 C 3.092061 4.135604 4.650912 4.581420 3.877635 23 C 4.717870 5.570402 6.309106 6.613147 6.136977 24 C 4.832086 5.572782 6.002645 6.183067 5.778279 25 C 6.092425 6.659706 6.901201 7.105745 6.848089 26 C 7.170084 7.726119 8.081689 8.394967 8.155446 27 C 8.378343 8.831569 9.054274 9.368277 9.219865 28 C 8.653531 9.007899 9.004713 9.229049 9.165639 29 C 7.795573 8.123149 7.972073 8.082839 8.033438 30 C 6.481397 6.907564 6.852175 6.937595 6.791344 31 C 10.020884 10.304063 10.217791 10.446459 10.450547 32 H 5.575810 6.209459 6.889969 6.476539 5.649857 33 H 5.543326 6.148786 6.025357 4.906035 3.891011 34 H 1.082944 2.109770 3.401564 3.835097 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385974 4.370376 3.695230 2.727878 37 H 5.536804 6.331513 7.160061 7.571308 7.140292 38 H 7.223341 7.854038 8.393027 8.769625 8.466643 39 H 9.243769 9.698650 9.993585 10.365028 10.216817 40 H 8.290526 8.529882 8.197595 8.226362 8.252837 41 H 5.926694 6.327108 6.120583 6.070897 5.926316 42 H 4.311571 5.250153 5.265742 4.247088 2.947447 43 H 4.673254 5.868691 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421893 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307784 7.332218 9.053354 9.470008 10.900780 33 H 5.003436 6.454746 8.788990 8.599176 9.773287 34 H 2.963987 3.065766 4.268612 4.684820 6.032769 35 H 4.862146 5.264409 6.676007 6.282062 6.995305 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751547 4.143827 6.478744 6.199402 7.343637 43 H 3.082645 4.110006 6.087919 6.127005 7.400640 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922099 13.243365 13.627520 12.755000 11.378666 33 H 11.051231 12.174176 12.159944 11.019238 9.770182 34 H 6.964207 8.243508 8.690994 7.976439 6.645871 35 H 8.124464 8.980911 8.850521 7.836049 6.842605 36 H 6.262163 7.326723 7.310496 6.225606 4.935242 37 H 2.912490 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716923 9.742156 8.658640 7.391383 43 H 8.490030 9.705106 9.958708 9.056258 7.743249 31 32 33 34 35 31 C 0.000000 32 H 15.041371 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088245 5.542244 6.116190 0.000000 35 H 9.977874 7.926833 7.016520 4.185972 0.000000 36 H 8.629793 6.874846 4.862095 3.974843 5.106790 37 H 6.624620 9.746140 9.766715 4.959507 7.468602 38 H 4.587105 11.773283 11.261078 6.856915 8.499990 39 H 2.673357 14.056241 13.152376 9.028188 9.903536 40 H 2.673816 13.231945 11.204434 8.591816 7.996051 41 H 4.601125 10.751196 8.889207 6.242754 6.149372 42 H 11.050373 5.193886 2.567921 4.796738 6.233317 43 H 11.319842 4.805308 3.522062 4.759616 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548764 6.332369 4.958548 4.300514 0.000000 41 H 4.133208 4.785243 4.295367 4.958039 2.483773 42 H 2.487938 7.486297 8.829340 10.683396 8.927322 43 H 3.234448 6.967945 8.516901 10.571799 9.498271 41 42 43 41 H 0.000000 42 H 6.576994 0.000000 43 H 7.120482 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484163170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000033 0.000021 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3270 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3266 346. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000000243 -0.000000762 2 9 -0.000000205 0.000000648 0.000000456 3 9 -0.000000490 0.000001432 0.000000579 4 8 0.000000100 0.000000948 -0.000000789 5 1 0.000000118 0.000001240 -0.000000974 6 7 -0.000000506 0.000002692 -0.000000331 7 7 -0.000000124 0.000002110 -0.000000718 8 7 -0.000000224 0.000001831 -0.000000415 9 7 0.000000099 -0.000000541 0.000000011 10 7 0.000000372 -0.000003597 0.000000884 11 6 -0.000000320 0.000002551 -0.000000786 12 6 -0.000000417 0.000002317 -0.000000076 13 6 -0.000000136 0.000001329 -0.000000383 14 6 0.000000012 0.000000960 -0.000000372 15 6 -0.000000127 0.000000707 0.000000135 16 6 -0.000000205 0.000000667 0.000000034 17 6 -0.000000522 0.000000988 0.000000402 18 6 -0.000000527 0.000000553 0.000001035 19 6 -0.000000809 0.000000892 0.000001051 20 6 -0.000000575 0.000001136 0.000000623 21 6 -0.000000005 0.000000353 -0.000000107 22 6 0.000000108 -0.000000171 -0.000000269 23 6 0.000000488 -0.000000945 -0.000000635 24 6 0.000000328 -0.000001112 -0.000000296 25 6 0.000000380 -0.000001618 -0.000000003 26 6 0.000000515 -0.000002085 -0.000000147 27 6 0.000000596 -0.000002476 -0.000000035 28 6 0.000000363 -0.000002604 0.000000569 29 6 0.000000138 -0.000002288 0.000000820 30 6 0.000000214 -0.000001588 0.000000528 31 6 0.000000523 -0.000003295 0.000000466 32 1 -0.000000267 0.000002790 -0.000000927 33 1 -0.000000565 0.000002302 0.000000122 34 1 -0.000000020 0.000000540 -0.000000289 35 1 -0.000000593 0.000000420 0.000001294 36 1 -0.000000133 0.000000339 0.000000172 37 1 0.000000671 -0.000001189 -0.000000926 38 1 0.000000703 -0.000002038 -0.000000644 39 1 0.000000733 -0.000002942 -0.000000255 40 1 0.000000056 -0.000002253 0.000001068 41 1 0.000000037 -0.000001321 0.000000678 42 1 -0.000000244 0.000001277 -0.000000060 43 1 0.000000004 0.000001285 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000068 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 2.32D-11 DEPred=-1.27D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.00939820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26337 0.73663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 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D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.206571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606853 5.318268 7.278282 2 9 0 -1.117588 7.949360 3.830034 3 9 0 3.886691 9.618560 3.858105 4 8 0 3.104102 5.630771 4.900760 5 1 0 3.259503 5.388348 3.966185 6 7 0 5.281238 7.428708 0.957483 7 7 0 4.376827 6.028882 2.470977 8 7 0 4.959884 7.077848 3.090264 9 7 0 2.045537 7.545523 8.477221 10 7 0 -0.362099 9.394128 15.463699 11 6 0 4.592451 6.286003 1.193327 12 6 0 5.490404 7.901365 2.173721 13 6 0 4.932939 7.176721 4.541270 14 6 0 3.528693 6.933774 5.059554 15 6 0 2.414504 8.012835 4.918591 16 6 0 1.056037 7.523325 4.579240 17 6 0 0.112344 8.380431 4.146430 18 6 0 0.347007 9.811563 4.260701 19 6 0 1.636145 10.187592 4.203218 20 6 0 2.660899 9.352324 4.356322 21 6 0 3.059356 7.586270 6.291727 22 6 0 2.276083 6.926758 7.357086 23 6 0 0.975945 5.536109 8.857423 24 6 0 1.308894 6.770023 9.345535 25 6 0 0.949588 7.317669 10.667247 26 6 0 0.334598 6.521076 11.642161 27 6 0 -0.006433 7.050544 12.876462 28 6 0 0.270953 8.394687 13.152898 29 6 0 0.890084 9.199491 12.190654 30 6 0 1.225468 8.659656 10.957984 31 6 0 -0.079714 8.948480 14.433004 32 1 0 4.240138 5.626638 0.413493 33 1 0 6.002616 8.815468 2.436773 34 1 0 0.824410 6.471839 4.695399 35 1 0 -0.477016 10.448587 4.576570 36 1 0 3.686059 8.378496 6.689135 37 1 0 0.399333 4.753523 9.328256 38 1 0 0.125868 5.475463 11.443452 39 1 0 -0.481519 6.430905 13.628514 40 1 0 1.103169 10.239261 12.412121 41 1 0 1.704745 9.273121 10.204451 42 1 0 5.314121 8.155708 4.821079 43 1 0 5.575882 6.399899 4.964193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122074 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827017 4.934063 4.195478 0.000000 5 H 3.702181 5.073091 4.277820 0.977930 0.000000 6 N 7.609702 7.033321 3.892791 4.849942 4.159660 7 N 5.593560 5.976945 3.879452 2.771672 1.973409 8 N 5.646099 6.184049 2.862960 2.969151 2.552048 9 N 2.567209 5.636026 5.387352 4.192602 5.145538 10 N 9.353634 11.747352 12.360922 11.736826 12.702563 11 C 6.846677 6.505654 4.324937 4.048404 3.204884 12 C 6.914543 6.812580 2.890987 4.276305 3.808557 13 C 4.691261 6.140986 2.742978 2.421537 2.515828 14 C 3.350535 4.912338 2.963059 1.379605 1.912135 15 C 3.671666 3.696574 2.422874 2.479937 2.917024 16 C 3.528527 2.338260 3.594809 2.807081 3.128774 17 C 4.628056 1.341141 3.982686 4.132827 4.346224 18 C 5.557221 2.407968 3.567730 5.048789 5.304169 19 C 5.759097 3.568192 2.346883 4.837983 5.071906 20 C 5.091412 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000281 4.699226 2.898057 3.851237 23 C 1.714405 5.956618 7.080397 4.493683 5.400062 24 C 2.543601 6.139984 6.698588 4.927138 5.886536 25 C 3.989322 7.170755 7.764347 6.382784 7.345898 26 C 4.702002 8.073299 9.099632 7.342294 8.292090 27 C 6.078083 9.158624 10.152925 8.677730 9.634431 28 C 6.764621 9.436215 10.048114 9.152254 10.117569 29 C 6.301512 8.688701 8.864911 8.413097 9.369143 30 C 4.985031 7.536717 7.642636 7.028042 7.982732 31 C 8.198353 10.700392 11.314144 10.583362 11.548991 32 H 7.358981 6.765576 5.284479 4.628840 3.693244 33 H 7.415750 7.306752 2.672505 4.961342 4.648540 34 H 2.935001 2.589070 4.469953 2.438557 2.763219 35 H 6.161326 2.685848 4.499675 6.011726 6.319823 36 H 3.746356 5.606571 3.097216 3.329708 4.066619 37 H 2.445288 6.537956 8.108810 5.261944 6.110268 38 H 4.423423 8.101264 9.425844 7.190328 8.107822 39 H 6.776777 9.935819 11.167063 9.469455 10.413585 40 H 7.129247 9.155742 9.016898 9.036728 9.975719 41 H 4.920661 7.095850 6.719845 6.584379 7.511637 42 H 5.275675 6.510886 2.259383 3.356463 3.551138 43 H 4.719971 6.963454 3.799550 2.589455 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618919 6.142593 0.000000 10 N 15.688864 14.233521 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192208 14.598071 13 C 3.609480 2.431648 1.454621 4.895387 12.339116 14 C 4.488135 2.870347 2.438682 3.775506 11.377076 15 C 4.924403 3.711818 3.270464 3.608097 10.991670 16 C 5.565824 4.207823 4.201848 4.021674 11.134741 17 C 6.147571 5.150024 5.129411 4.815606 11.372478 18 C 6.398115 5.809581 5.488329 5.079270 11.233176 19 C 5.606509 5.273222 4.685768 5.041353 11.463900 20 C 4.703040 4.188580 3.472964 4.541477 11.511477 21 C 5.780635 4.331203 3.757641 2.409539 9.954887 22 C 7.087865 5.393827 5.042954 1.300279 8.874970 23 C 9.193831 7.252276 7.176967 2.307883 7.766439 24 C 9.304450 7.564459 7.249338 1.377683 6.863678 25 C 10.632735 8.976958 8.576168 2.459519 5.388706 26 C 11.809123 10.034565 9.738492 3.740808 4.831560 27 C 13.044713 11.337146 10.974276 4.879436 3.508943 28 C 13.219842 11.685832 11.179300 5.072689 2.596043 29 C 12.190244 10.801956 10.192239 4.226140 3.509796 30 C 10.861608 9.427690 8.851497 2.840421 4.833351 31 C 14.582153 13.094842 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574503 16.182808 33 H 2.152160 3.226364 2.129239 7.332002 14.510177 34 H 5.894991 4.214727 4.477259 4.116568 11.220689 35 H 7.441434 6.893990 6.567409 5.477785 10.938678 36 H 6.024827 4.877572 4.033137 2.565620 9.716587 37 H 10.052833 8.029276 8.069304 3.351046 7.730373 38 H 11.846880 9.943955 9.783205 4.094973 5.635285 39 H 13.955644 12.176033 11.877799 5.845015 3.487529 40 H 12.512562 11.281422 10.571935 4.860835 3.489038 41 H 10.084621 8.801802 8.125688 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.941998 12.125119 43 H 4.147166 2.791328 2.085828 5.110495 12.428381 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647902 4.124063 2.680293 1.557453 0.000000 16 C 5.049911 5.058958 3.892550 2.586948 1.483311 17 C 5.760105 5.748445 4.984271 3.820740 2.455871 18 C 6.313648 5.870168 5.296403 4.363824 2.818295 19 C 5.746442 4.919452 4.477553 3.860361 2.418093 20 C 4.810172 3.856829 3.151130 2.664017 1.473462 21 C 5.480397 4.792416 2.596563 1.471149 1.575847 22 C 6.615743 6.176488 3.879457 2.616818 2.673010 23 C 8.507633 8.405156 6.081001 4.784746 4.870115 24 C 8.801961 8.378537 6.031588 4.829488 4.729142 25 C 10.202448 9.648819 7.308525 6.184285 5.972963 26 C 11.285509 10.869172 8.485120 7.328253 7.194286 27 C 12.578947 12.061832 9.689620 8.579907 8.373449 28 C 12.890044 12.166691 9.868013 8.845867 8.517302 29 C 11.963993 11.098965 8.885344 7.933998 7.524288 30 C 10.598082 9.794283 7.557689 6.563155 6.189221 31 C 14.290100 13.506024 11.229969 10.244082 9.880314 32 H 1.080290 3.136232 4.463325 4.878589 5.415051 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147541 5.493078 4.171405 2.767515 2.225507 35 H 7.380578 6.918969 6.322497 5.350971 3.796150 36 H 5.950125 4.885927 2.759039 2.183466 2.210291 37 H 9.279429 9.328199 7.024294 5.724352 5.842018 38 H 11.210370 10.981401 8.581510 7.379705 7.365455 39 H 13.431308 13.001477 10.604272 9.474268 9.314087 40 H 12.396156 11.381495 9.273434 8.418412 7.926510 41 H 9.922806 8.983627 6.847462 5.938796 5.480182 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898658 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626883 2.650190 22 C 3.092060 4.135607 4.650918 4.581424 3.877634 23 C 4.717869 5.570407 6.309114 6.613153 6.136976 24 C 4.832077 5.572777 6.002643 6.183065 5.778273 25 C 6.092410 6.659692 6.901192 7.105737 6.848079 26 C 7.170065 7.726097 8.081671 8.394953 8.155434 27 C 8.378321 8.831544 9.054252 9.368260 9.219850 28 C 8.653510 9.007876 9.004692 9.229032 9.165624 29 C 7.795556 8.123132 7.972059 8.082827 8.033424 30 C 6.481384 6.907553 6.852167 6.937587 6.791333 31 C 10.020861 10.304036 10.217766 10.446439 10.450529 32 H 5.575784 6.209418 6.889925 6.476503 5.649835 33 H 5.543324 6.148780 6.025349 4.906030 3.891010 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370382 3.695235 2.727877 37 H 5.536805 6.331520 7.160071 7.571316 7.140293 38 H 7.223321 7.854015 8.393008 8.769612 8.466631 39 H 9.243745 9.698620 9.993559 10.365009 10.216801 40 H 8.290510 8.529867 8.197582 8.226350 8.252823 41 H 5.926686 6.327105 6.120583 6.070895 5.926307 42 H 4.311575 5.250156 5.265748 4.247095 2.947453 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401154 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307776 7.332210 9.053347 9.469999 10.900769 33 H 5.003436 6.454747 8.788991 8.599178 9.773290 34 H 2.963984 3.065760 4.268606 4.684806 6.032750 35 H 4.862155 5.264419 6.676020 6.282065 6.995298 36 H 1.085500 2.131134 4.486129 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038675 2.675805 2.146679 42 H 2.751550 4.143830 6.478745 6.199408 7.343646 43 H 3.082649 4.110011 6.087921 6.127017 7.400657 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922091 13.243355 13.627507 12.754985 11.378652 33 H 11.051237 12.174183 12.159948 11.019240 9.770182 34 H 6.964183 8.243482 8.690970 7.976418 6.645853 35 H 8.124447 8.980888 8.850501 7.836037 6.842600 36 H 6.262169 7.326729 7.310502 6.225610 4.935244 37 H 2.912489 4.246259 5.282277 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602025 9.716937 9.742169 8.658650 7.391390 43 H 8.490053 9.705132 9.958732 9.056277 7.743264 31 32 33 34 35 31 C 0.000000 32 H 15.041357 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088218 5.542226 6.116192 0.000000 35 H 9.977848 7.926786 7.016512 4.185971 0.000000 36 H 8.629799 6.874839 4.862095 3.974840 5.106800 37 H 6.624621 9.746133 9.766714 4.959502 7.468618 38 H 4.587105 11.773277 11.261086 6.856891 8.499971 39 H 2.673357 14.056232 13.152384 9.028160 9.903508 40 H 2.673816 13.231928 11.204434 8.591797 7.996041 41 H 4.601124 10.751181 8.889204 6.242742 6.149378 42 H 11.050386 5.193886 2.567922 4.796740 6.233325 43 H 11.319868 4.805311 3.522062 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611058 2.251674 0.000000 39 H 8.325670 4.699120 2.460952 0.000000 40 H 6.548766 6.332371 4.958548 4.300514 0.000000 41 H 4.133207 4.785246 4.295367 4.958039 2.483773 42 H 2.487942 7.486297 8.829354 10.683412 8.927330 43 H 3.234456 6.967945 8.516926 10.571827 9.498289 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267966 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5494121984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000038 -0.000020 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3145 2955. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2281 1520. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000000261 -0.000000804 2 9 -0.000000380 0.000000627 0.000000401 3 9 -0.000000589 0.000001428 0.000000645 4 8 0.000000213 0.000000912 -0.000000855 5 1 0.000000074 0.000001329 -0.000000869 6 7 -0.000000448 0.000002802 -0.000000332 7 7 -0.000000122 0.000001957 -0.000000878 8 7 -0.000000202 0.000001954 -0.000000462 9 7 0.000000098 -0.000000610 -0.000000052 10 7 0.000000438 -0.000003607 0.000000930 11 6 -0.000000306 0.000002524 -0.000000597 12 6 -0.000000452 0.000002283 -0.000000231 13 6 -0.000000170 0.000001362 -0.000000375 14 6 -0.000000165 0.000000807 -0.000000337 15 6 -0.000000182 0.000000865 0.000000213 16 6 -0.000000218 0.000000737 0.000000066 17 6 -0.000000250 0.000000478 0.000000485 18 6 -0.000000505 0.000000925 0.000000986 19 6 -0.000000612 0.000000856 0.000001034 20 6 -0.000000583 0.000000993 0.000000572 21 6 -0.000000031 0.000000432 -0.000000147 22 6 0.000000185 -0.000000131 -0.000000210 23 6 0.000000517 -0.000000916 -0.000000727 24 6 0.000000362 -0.000001046 -0.000000171 25 6 0.000000356 -0.000001602 -0.000000010 26 6 0.000000587 -0.000002090 -0.000000296 27 6 0.000000577 -0.000002549 0.000000039 28 6 0.000000388 -0.000002641 0.000000465 29 6 0.000000178 -0.000002165 0.000000728 30 6 0.000000153 -0.000001700 0.000000479 31 6 0.000000426 -0.000003232 0.000000660 32 1 -0.000000199 0.000002758 -0.000000898 33 1 -0.000000567 0.000002288 0.000000162 34 1 0.000000003 0.000000660 -0.000000325 35 1 -0.000000696 0.000000450 0.000001309 36 1 -0.000000155 0.000000300 0.000000190 37 1 0.000000654 -0.000001187 -0.000000901 38 1 0.000000733 -0.000002027 -0.000000615 39 1 0.000000763 -0.000002953 -0.000000214 40 1 0.000000039 -0.000002257 0.000001083 41 1 0.000000009 -0.000001314 0.000000660 42 1 -0.000000306 0.000001292 -0.000000052 43 1 0.000000072 0.000001272 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003607 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000037 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.32D-11 DEPred=-2.21D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.64769475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77096 0.22904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 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-0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.318032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606843 5.318271 7.278278 2 9 0 -1.117592 7.949363 3.830033 3 9 0 3.886687 9.618560 3.858099 4 8 0 3.104099 5.630772 4.900758 5 1 0 3.259503 5.388348 3.966184 6 7 0 5.281249 7.428703 0.957485 7 7 0 4.376834 6.028879 2.470978 8 7 0 4.959887 7.077848 3.090265 9 7 0 2.045533 7.545524 8.477220 10 7 0 -0.362088 9.394125 15.463704 11 6 0 4.592464 6.285997 1.193329 12 6 0 5.490410 7.901364 2.173723 13 6 0 4.932937 7.176723 4.541272 14 6 0 3.528690 6.933775 5.059552 15 6 0 2.414501 8.012835 4.918588 16 6 0 1.056034 7.523326 4.579236 17 6 0 0.112340 8.380433 4.146429 18 6 0 0.347004 9.811564 4.260703 19 6 0 1.636141 10.187593 4.203218 20 6 0 2.660896 9.352325 4.356319 21 6 0 3.059351 7.586271 6.291725 22 6 0 2.276077 6.926759 7.357084 23 6 0 0.975937 5.536111 8.857420 24 6 0 1.308890 6.770024 9.345533 25 6 0 0.949587 7.317670 10.667247 26 6 0 0.334601 6.521075 11.642163 27 6 0 -0.006427 7.050542 12.876465 28 6 0 0.270958 8.394686 13.152900 29 6 0 0.890085 9.199491 12.190654 30 6 0 1.225466 8.659656 10.957984 31 6 0 -0.079706 8.948478 14.433007 32 1 0 4.240156 5.626630 0.413495 33 1 0 6.002620 8.815467 2.436776 34 1 0 0.824408 6.471839 4.695392 35 1 0 -0.477019 10.448587 4.576575 36 1 0 3.686053 8.378497 6.689134 37 1 0 0.399323 4.753527 9.328253 38 1 0 0.125873 5.475462 11.443454 39 1 0 -0.481509 6.430902 13.628518 40 1 0 1.103169 10.239261 12.412121 41 1 0 1.704740 9.273122 10.204449 42 1 0 5.314116 8.155712 4.821080 43 1 0 5.575880 6.399903 4.964197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948764 5.275397 0.000000 4 O 2.827019 4.934065 4.195478 0.000000 5 H 3.702184 5.073095 4.277819 0.977930 0.000000 6 N 7.609705 7.033334 3.892793 4.849943 4.159661 7 N 5.593563 5.976956 3.879454 2.771673 1.973411 8 N 5.646102 6.184055 2.862961 2.969152 2.552048 9 N 2.567209 5.636026 5.387356 4.192603 5.145539 10 N 9.353634 11.747358 12.360927 11.736827 12.702564 11 C 6.846681 6.505669 4.324939 4.048405 3.204885 12 C 6.914546 6.812588 2.890989 4.276305 3.808558 13 C 4.691263 6.140987 2.742979 2.421537 2.515828 14 C 3.350536 4.912339 2.963060 1.379605 1.912135 15 C 3.671665 3.696575 2.422874 2.479937 2.917024 16 C 3.528525 2.338260 3.594808 2.807082 3.128776 17 C 4.628051 1.341141 3.982686 4.132829 4.346227 18 C 5.557215 2.407968 3.567730 5.048789 5.304171 19 C 5.759093 3.568191 2.346883 4.837983 5.071907 20 C 5.091411 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861956 3.276769 2.400160 3.206098 22 C 1.743937 5.000279 4.699229 2.898058 3.851238 23 C 1.714405 5.956615 7.080399 4.493685 5.400064 24 C 2.543601 6.139984 6.698591 4.927139 5.886537 25 C 3.989322 7.170758 7.764351 6.382785 7.345899 26 C 4.702002 8.073304 9.099636 7.342295 8.292091 27 C 6.078083 9.158630 10.152929 8.677731 9.634432 28 C 6.764621 9.436219 10.048118 9.152254 10.117570 29 C 6.301512 8.688704 8.864915 8.413097 9.369144 30 C 4.985031 7.536718 7.642641 7.028043 7.982733 31 C 8.198353 10.700397 11.314149 10.583363 11.548992 32 H 7.358986 6.765595 5.284481 4.628841 3.693245 33 H 7.415752 7.306758 2.672506 4.961342 4.648540 34 H 2.935000 2.589070 4.469951 2.438558 2.763220 35 H 6.161317 2.685849 4.499675 6.011726 6.319825 36 H 3.746356 5.606569 3.097220 3.329708 4.066619 37 H 2.445288 6.537952 8.108812 5.261946 6.110270 38 H 4.423423 8.101270 9.425847 7.190328 8.107823 39 H 6.776777 9.935826 11.167067 9.469455 10.413586 40 H 7.129247 9.155744 9.016903 9.036729 9.975720 41 H 4.920661 7.095849 6.719849 6.584380 7.511638 42 H 5.275677 6.510885 2.259383 3.356463 3.551138 43 H 4.719974 6.963456 3.799550 2.589457 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618921 6.142594 0.000000 10 N 15.688866 14.233523 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895386 12.339112 14 C 4.488137 2.870348 2.438683 3.775506 11.377075 15 C 4.924407 3.711822 3.270466 3.608099 10.991673 16 C 5.565832 4.207830 4.201851 4.021676 11.134747 17 C 6.147583 5.150033 5.129417 4.815606 11.372483 18 C 6.398129 5.809591 5.488335 5.079268 11.233179 19 C 5.606520 5.273230 4.685772 5.041351 11.463902 20 C 4.703046 4.188585 3.472967 4.541478 11.511480 21 C 5.780638 4.331205 3.757642 2.409539 9.954887 22 C 7.087868 5.393829 5.042955 1.300279 8.874970 23 C 9.193834 7.252279 7.176968 2.307883 7.766439 24 C 9.304453 7.564462 7.249338 1.377683 6.863678 25 C 10.632737 8.976961 8.576169 2.459519 5.388706 26 C 11.809126 10.034567 9.738491 3.740808 4.831560 27 C 13.044715 11.337148 10.974275 4.879436 3.508943 28 C 13.219845 11.685834 11.179299 5.072689 2.596043 29 C 12.190247 10.801958 10.192239 4.226141 3.509796 30 C 10.861611 9.427692 8.851498 2.840421 4.833351 31 C 14.582155 13.094844 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182813 33 H 2.152160 3.226364 2.129239 7.332002 14.510175 34 H 5.894996 4.214731 4.477261 4.116573 11.220698 35 H 7.441449 6.894001 6.567415 5.477781 10.938678 36 H 6.024829 4.877573 4.033137 2.565619 9.716585 37 H 10.052837 8.029279 8.069306 3.351046 7.730372 38 H 11.846882 9.943956 9.783205 4.094972 5.635285 39 H 13.955646 12.176034 11.877798 5.845015 3.487529 40 H 12.512565 11.281424 10.571935 4.860835 3.489038 41 H 10.084624 8.801805 8.125689 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125114 43 H 4.147166 2.791328 2.085828 5.110492 12.428373 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647907 4.124066 2.680292 1.557452 0.000000 16 C 5.049919 5.058962 3.892551 2.586949 1.483312 17 C 5.760119 5.748453 4.984272 3.820741 2.455871 18 C 6.313663 5.870177 5.296403 4.363824 2.818295 19 C 5.746453 4.919459 4.477553 3.860360 2.418092 20 C 4.810179 3.856833 3.151130 2.664017 1.473462 21 C 5.480400 4.792418 2.596563 1.471149 1.575846 22 C 6.615746 6.176489 3.879456 2.616818 2.673010 23 C 8.507637 8.405158 6.081002 4.784747 4.870115 24 C 8.801964 8.378538 6.031587 4.829488 4.729144 25 C 10.202452 9.648820 7.308523 6.184285 5.972965 26 C 11.285512 10.869173 8.485117 7.328252 7.194289 27 C 12.578950 12.061832 9.689617 8.579907 8.373452 28 C 12.890048 12.166691 9.868010 8.845867 8.517305 29 C 11.963997 11.098966 8.885342 7.933998 7.524291 30 C 10.598086 9.794284 7.557686 6.563155 6.189223 31 C 14.290103 13.506024 11.229966 10.244082 9.880317 32 H 1.080290 3.136232 4.463326 4.878592 5.415058 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147546 5.493080 4.171405 2.767515 2.225507 35 H 7.380594 6.918977 6.322496 5.350970 3.796150 36 H 5.950127 4.885929 2.759038 2.183466 2.210291 37 H 9.279433 9.328201 7.024295 5.724353 5.842018 38 H 11.210373 10.981401 8.581507 7.379705 7.365457 39 H 13.431311 13.001477 10.604269 9.474268 9.314090 40 H 12.396160 11.381496 9.273431 8.418412 7.926513 41 H 9.922810 8.983628 6.847461 5.938796 5.480184 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898658 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730665 4.053863 3.626880 2.650190 22 C 3.092060 4.135605 4.650914 4.581421 3.877634 23 C 4.717870 5.570404 6.309110 6.613149 6.136976 24 C 4.832079 5.572776 6.002641 6.183063 5.778274 25 C 6.092414 6.659694 6.901190 7.105736 6.848081 26 C 7.170070 7.726101 8.081672 8.394954 8.155436 27 C 8.378326 8.831548 9.054254 9.368261 9.219853 28 C 8.653515 9.007879 9.004693 9.229033 9.165627 29 C 7.795560 8.123134 7.972058 8.082826 8.033426 30 C 6.481387 6.907554 6.852165 6.937586 6.791335 31 C 10.020867 10.304041 10.217768 10.446441 10.450533 32 H 5.575794 6.209435 6.889943 6.476517 5.649843 33 H 5.543327 6.148785 6.025355 4.906035 3.891013 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385975 4.370379 3.695233 2.727877 37 H 5.536805 6.331516 7.160066 7.571312 7.140292 38 H 7.223326 7.854019 8.393009 8.769613 8.466634 39 H 9.243751 9.698626 9.993561 10.365010 10.216804 40 H 8.290514 8.529869 8.197581 8.226349 8.252825 41 H 5.926688 6.327104 6.120579 6.070892 5.926308 42 H 4.311573 5.250155 5.265745 4.247092 2.947450 43 H 4.673252 5.868689 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332214 9.053352 9.470004 10.900775 33 H 5.003437 6.454747 8.788992 8.599178 9.773289 34 H 2.963985 3.065762 4.268609 4.684811 6.032757 35 H 4.862150 5.264413 6.676012 6.282059 6.995294 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751549 4.143829 6.478745 6.199406 7.343643 43 H 3.082648 4.110010 6.087922 6.127014 7.400652 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627513 12.754991 11.378658 33 H 11.051236 12.174181 12.159947 11.019239 9.770182 34 H 6.964191 8.243490 8.690978 7.976425 6.645860 35 H 8.124445 8.980887 8.850499 7.836034 6.842595 36 H 6.262167 7.326727 7.310500 6.225608 4.935243 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602021 9.716933 9.742165 8.658646 7.391387 43 H 8.490048 9.705125 9.958725 9.056272 7.743259 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088226 5.542234 6.116193 0.000000 35 H 9.977848 7.926805 7.016519 4.185971 0.000000 36 H 8.629797 6.874842 4.862095 3.974842 5.106794 37 H 6.624620 9.746138 9.766716 4.959505 7.468610 38 H 4.587105 11.773282 11.261085 6.856899 8.499970 39 H 2.673357 14.056237 13.152382 9.028169 9.903509 40 H 2.673816 13.231934 11.204433 8.591803 7.996037 41 H 4.601124 10.751187 8.889205 6.242746 6.149371 42 H 11.050381 5.193886 2.567922 4.796739 6.233322 43 H 11.319861 4.805310 3.522061 4.759613 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611055 2.251675 0.000000 39 H 8.325668 4.699120 2.460952 0.000000 40 H 6.548764 6.332370 4.958548 4.300514 0.000000 41 H 4.133206 4.785245 4.295367 4.958039 2.483773 42 H 2.487940 7.486298 8.829351 10.683407 8.927326 43 H 3.234453 6.967946 8.516920 10.571820 9.498283 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120488 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490339658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000010 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1763 1304. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2020 750. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000000220 -0.000000848 2 9 -0.000000491 0.000000589 0.000000359 3 9 -0.000000619 0.000001420 0.000000639 4 8 0.000000199 0.000000912 -0.000000828 5 1 0.000000084 0.000001293 -0.000000879 6 7 -0.000000542 0.000002781 -0.000000235 7 7 -0.000000167 0.000001857 -0.000000807 8 7 -0.000000176 0.000001967 -0.000000382 9 7 0.000000119 -0.000000624 -0.000000033 10 7 0.000000410 -0.000003598 0.000000922 11 6 -0.000000283 0.000002642 -0.000000710 12 6 -0.000000377 0.000002287 -0.000000318 13 6 -0.000000140 0.000001343 -0.000000290 14 6 -0.000000128 0.000000846 -0.000000367 15 6 -0.000000336 0.000000908 0.000000089 16 6 -0.000000079 0.000000677 0.000000160 17 6 -0.000000177 0.000000595 0.000000555 18 6 -0.000000582 0.000000779 0.000000935 19 6 -0.000000552 0.000000999 0.000000965 20 6 -0.000000503 0.000000925 0.000000693 21 6 -0.000000044 0.000000366 -0.000000172 22 6 0.000000152 -0.000000150 -0.000000236 23 6 0.000000521 -0.000000949 -0.000000676 24 6 0.000000322 -0.000000973 -0.000000216 25 6 0.000000367 -0.000001602 -0.000000017 26 6 0.000000567 -0.000002079 -0.000000262 27 6 0.000000575 -0.000002512 0.000000012 28 6 0.000000391 -0.000002607 0.000000519 29 6 0.000000165 -0.000002231 0.000000768 30 6 0.000000182 -0.000001682 0.000000498 31 6 0.000000451 -0.000003264 0.000000555 32 1 -0.000000263 0.000002800 -0.000000883 33 1 -0.000000585 0.000002267 0.000000152 34 1 -0.000000015 0.000000696 -0.000000305 35 1 -0.000000704 0.000000469 0.000001285 36 1 -0.000000150 0.000000303 0.000000173 37 1 0.000000655 -0.000001211 -0.000000902 38 1 0.000000713 -0.000002039 -0.000000628 39 1 0.000000739 -0.000002951 -0.000000230 40 1 0.000000050 -0.000002257 0.000001078 41 1 0.000000027 -0.000001320 0.000000674 42 1 -0.000000273 0.000001285 -0.000000065 43 1 0.000000050 0.000001260 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000052 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -5.00D-12 DEPred=-2.32D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.71798212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38885 0.61115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 -0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 -0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 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-0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.858327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606848 5.318269 7.278282 2 9 0 -1.117585 7.949357 3.830022 3 9 0 3.886694 9.618560 3.858112 4 8 0 3.104100 5.630771 4.900760 5 1 0 3.259502 5.388348 3.966186 6 7 0 5.281238 7.428711 0.957485 7 7 0 4.376827 6.028883 2.470977 8 7 0 4.959884 7.077849 3.090266 9 7 0 2.045535 7.545524 8.477222 10 7 0 -0.362092 9.394126 15.463704 11 6 0 4.592452 6.286006 1.193328 12 6 0 5.490404 7.901367 2.173724 13 6 0 4.932938 7.176720 4.541272 14 6 0 3.528692 6.933773 5.059555 15 6 0 2.414503 8.012835 4.918591 16 6 0 1.056037 7.523325 4.579237 17 6 0 0.112345 8.380429 4.146421 18 6 0 0.347008 9.811561 4.260688 19 6 0 1.636145 10.187592 4.203210 20 6 0 2.660899 9.352324 4.356321 21 6 0 3.059354 7.586270 6.291727 22 6 0 2.276080 6.926758 7.357086 23 6 0 0.975941 5.536110 8.857423 24 6 0 1.308892 6.770024 9.345536 25 6 0 0.949588 7.317670 10.667249 26 6 0 0.334600 6.521076 11.642164 27 6 0 -0.006429 7.050543 12.876465 28 6 0 0.270956 8.394687 13.152901 29 6 0 0.890085 9.199491 12.190656 30 6 0 1.225467 8.659656 10.957986 31 6 0 -0.079709 8.948479 14.433007 32 1 0 4.240139 5.626641 0.413493 33 1 0 6.002616 8.815469 2.436778 34 1 0 0.824410 6.471839 4.695398 35 1 0 -0.477017 10.448586 4.576551 36 1 0 3.686056 8.378496 6.689136 37 1 0 0.399328 4.753525 9.328256 38 1 0 0.125872 5.475462 11.443455 39 1 0 -0.481513 6.430903 13.628518 40 1 0 1.103169 10.239261 12.412123 41 1 0 1.704742 9.273122 10.204451 42 1 0 5.314121 8.155706 4.821083 43 1 0 5.575880 6.399896 4.964194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122076 0.000000 3 F 5.948761 5.275399 0.000000 4 O 2.827018 4.934060 4.195478 0.000000 5 H 3.702182 5.073086 4.277821 0.977930 0.000000 6 N 7.609703 7.033312 3.892792 4.849942 4.159661 7 N 5.593562 5.976938 3.879453 2.771673 1.973411 8 N 5.646101 6.184044 2.862960 2.969152 2.552048 9 N 2.567209 5.636034 5.387349 4.192602 5.145539 10 N 9.353634 11.747369 12.360918 11.736827 12.702563 11 C 6.846679 6.505645 4.324938 4.048405 3.204885 12 C 6.914544 6.812573 2.890987 4.276305 3.808558 13 C 4.691261 6.140983 2.742977 2.421536 2.515827 14 C 3.350535 4.912337 2.963058 1.379605 1.912135 15 C 3.671666 3.696574 2.422873 2.479938 2.917024 16 C 3.528527 2.338260 3.594809 2.807080 3.128772 17 C 4.628057 1.341142 3.982687 4.132825 4.346220 18 C 5.557224 2.407968 3.567730 5.048788 5.304165 19 C 5.759099 3.568192 2.346882 4.837983 5.071904 20 C 5.091412 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861959 3.276763 2.400160 3.206098 22 C 1.743937 5.000286 4.699223 2.898057 3.851237 23 C 1.714405 5.956624 7.080395 4.493684 5.400063 24 C 2.543601 6.139993 6.698585 4.927139 5.886536 25 C 3.989322 7.170767 7.764344 6.382784 7.345898 26 C 4.702002 8.073313 9.099629 7.342295 8.292090 27 C 6.078083 9.158639 10.152921 8.677731 9.634431 28 C 6.764621 9.436230 10.048110 9.152254 10.117569 29 C 6.301512 8.688715 8.864907 8.413097 9.369144 30 C 4.985031 7.536729 7.642633 7.028043 7.982732 31 C 8.198353 10.700408 11.314140 10.583362 11.548992 32 H 7.358984 6.765566 5.284481 4.628841 3.693245 33 H 7.415750 7.306747 2.672503 4.961342 4.648540 34 H 2.934999 2.589070 4.469954 2.438556 2.763218 35 H 6.161330 2.685848 4.499675 6.011726 6.319820 36 H 3.746356 5.606573 3.097210 3.329707 4.066619 37 H 2.445288 6.537962 8.108808 5.261945 6.110269 38 H 4.423423 8.101278 9.425841 7.190328 8.107822 39 H 6.776777 9.935835 11.167059 9.469455 10.413586 40 H 7.129247 9.155756 9.016894 9.036729 9.975719 41 H 4.920661 7.095860 6.719841 6.584380 7.511638 42 H 5.275675 6.510885 2.259381 3.356463 3.551138 43 H 4.719972 6.963451 3.799548 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618920 6.142593 0.000000 10 N 15.688862 14.233522 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422436 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431648 1.454621 4.895387 12.339114 14 C 4.488135 2.870347 2.438682 3.775506 11.377075 15 C 4.924402 3.711818 3.270464 3.608098 10.991672 16 C 5.565821 4.207822 4.201846 4.021677 11.134747 17 C 6.147563 5.150018 5.129407 4.815613 11.372491 18 C 6.398106 5.809575 5.488324 5.079279 11.233193 19 C 5.606501 5.273217 4.685764 5.041359 11.463911 20 C 4.703036 4.188578 3.472962 4.541478 11.511480 21 C 5.780634 4.331203 3.757641 2.409539 9.954887 22 C 7.087865 5.393828 5.042955 1.300279 8.874970 23 C 9.193831 7.252278 7.176967 2.307883 7.766438 24 C 9.304450 7.564461 7.249338 1.377683 6.863678 25 C 10.632734 8.976959 8.576168 2.459519 5.388706 26 C 11.809123 10.034566 9.738491 3.740808 4.831559 27 C 13.044712 11.337147 10.974275 4.879436 3.508943 28 C 13.219841 11.685833 11.179299 5.072689 2.596043 29 C 12.190243 10.801957 10.192239 4.226141 3.509796 30 C 10.861607 9.427690 8.851497 2.840421 4.833351 31 C 14.582152 13.094843 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182809 33 H 2.152160 3.226364 2.129239 7.332000 14.510174 34 H 5.894991 4.214727 4.477259 4.116568 11.220693 35 H 7.441424 6.893984 6.567405 5.477798 10.938701 36 H 6.024825 4.877572 4.033136 2.565620 9.716586 37 H 10.052834 8.029278 8.069305 3.351046 7.730372 38 H 11.846879 9.943955 9.783205 4.094972 5.635285 39 H 13.955644 12.176034 11.877799 5.845015 3.487529 40 H 12.512561 11.281422 10.571934 4.860835 3.489038 41 H 10.084620 8.801803 8.125688 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125116 43 H 4.147167 2.791327 2.085828 5.110495 12.428380 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647901 4.124062 2.680293 1.557453 0.000000 16 C 5.049908 5.058955 3.892549 2.586948 1.483311 17 C 5.760098 5.748439 4.984269 3.820740 2.455871 18 C 6.313639 5.870161 5.296402 4.363825 2.818296 19 C 5.746435 4.919446 4.477552 3.860361 2.418094 20 C 4.810170 3.856826 3.151130 2.664017 1.473461 21 C 5.480397 4.792416 2.596563 1.471149 1.575846 22 C 6.615743 6.176487 3.879457 2.616818 2.673010 23 C 8.507634 8.405156 6.081001 4.784747 4.870115 24 C 8.801962 8.378536 6.031588 4.829488 4.729143 25 C 10.202449 9.648818 7.308524 6.184285 5.972964 26 C 11.285510 10.869171 8.485119 7.328252 7.194287 27 C 12.578947 12.061830 9.689618 8.579907 8.373451 28 C 12.890044 12.166689 9.868012 8.845867 8.517304 29 C 11.963994 11.098964 8.885344 7.933998 7.524289 30 C 10.598082 9.794282 7.557688 6.563155 6.189222 31 C 14.290100 13.506022 11.229968 10.244081 9.880316 32 H 1.080290 3.136232 4.463325 4.878590 5.415051 33 H 3.151653 1.080343 2.873780 4.066945 4.436009 34 H 5.147540 5.493077 4.171404 2.767514 2.225507 35 H 7.380569 6.918961 6.322497 5.350972 3.796151 36 H 5.950124 4.885926 2.759039 2.183465 2.210291 37 H 9.279431 9.328199 7.024294 5.724352 5.842018 38 H 11.210371 10.981400 8.581508 7.379704 7.365456 39 H 13.431309 13.001476 10.604270 9.474268 9.314088 40 H 12.396156 11.381494 9.273434 8.418412 7.926512 41 H 9.922806 8.983626 6.847463 5.938796 5.480183 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898658 3.169928 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053870 3.626885 2.650190 22 C 3.092061 4.135611 4.650924 4.581428 3.877634 23 C 4.717871 5.570412 6.309121 6.613157 6.136977 24 C 4.832080 5.572784 6.002653 6.183072 5.778274 25 C 6.092414 6.659702 6.901204 7.105745 6.848081 26 C 7.170070 7.726108 8.081685 8.394962 8.155436 27 C 8.378326 8.831556 9.054267 9.368270 9.219853 28 C 8.653515 9.007888 9.004708 9.229042 9.165626 29 C 7.795561 8.123143 7.972073 8.082836 8.033426 30 C 6.481388 6.907563 6.852180 6.937596 6.791335 31 C 10.020867 10.304049 10.217782 10.446450 10.450532 32 H 5.575781 6.209410 6.889915 6.476496 5.649832 33 H 5.543322 6.148775 6.025343 4.906024 3.891007 34 H 1.082943 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385979 4.370387 3.695239 2.727877 37 H 5.536807 6.331525 7.160077 7.571320 7.140293 38 H 7.223325 7.854026 8.393020 8.769620 8.466634 39 H 9.243750 9.698633 9.993574 10.365019 10.216804 40 H 8.290514 8.529878 8.197597 8.226359 8.252825 41 H 5.926689 6.327113 6.120595 6.070903 5.926309 42 H 4.311575 5.250156 5.265749 4.247096 2.947454 43 H 4.673250 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307776 7.332211 9.053349 9.470001 10.900771 33 H 5.003435 6.454745 8.788990 8.599176 9.773288 34 H 2.963983 3.065759 4.268606 4.684807 6.032752 35 H 4.862160 5.264427 6.676029 6.282078 6.995315 36 H 1.085500 2.131134 4.486128 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199407 7.343644 43 H 3.082650 4.110012 6.087922 6.127017 7.400657 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922092 13.243357 13.627509 12.754986 11.378653 33 H 11.051234 12.174180 12.159946 11.019237 9.770180 34 H 6.964186 8.243485 8.690972 7.976421 6.645855 35 H 8.124465 8.980908 8.850522 7.836057 6.842618 36 H 6.262168 7.326728 7.310501 6.225609 4.935244 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602022 9.716935 9.742167 8.658648 7.391389 43 H 8.490052 9.705130 9.958731 9.056277 7.743265 31 32 33 34 35 31 C 0.000000 32 H 15.041358 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088221 5.542227 6.116191 0.000000 35 H 9.977871 7.926775 7.016506 4.185971 0.000000 36 H 8.629798 6.874838 4.862093 3.974840 5.106806 37 H 6.624620 9.746136 9.766714 4.959503 7.468627 38 H 4.587105 11.773279 11.261084 6.856894 8.499988 39 H 2.673357 14.056234 13.152381 9.028163 9.903529 40 H 2.673816 13.231929 11.204431 8.591799 7.996061 41 H 4.601124 10.751182 8.889202 6.242743 6.149394 42 H 11.050384 5.193886 2.567922 4.796740 6.233328 43 H 11.319867 4.805310 3.522063 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611056 2.251675 0.000000 39 H 8.325669 4.699120 2.460952 0.000000 40 H 6.548766 6.332371 4.958548 4.300514 0.000000 41 H 4.133207 4.785246 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829352 10.683409 8.927329 43 H 3.234457 6.967946 8.516924 10.571825 9.498289 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120493 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637219 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492725633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000007 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2450 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3266 346. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000000257 -0.000000795 2 9 -0.000000249 0.000000662 0.000000440 3 9 -0.000000571 0.000001418 0.000000572 4 8 0.000000183 0.000000889 -0.000000817 5 1 0.000000085 0.000001309 -0.000000906 6 7 -0.000000404 0.000002762 -0.000000361 7 7 -0.000000088 0.000002053 -0.000000788 8 7 -0.000000297 0.000001904 -0.000000447 9 7 0.000000137 -0.000000600 0.000000017 10 7 0.000000446 -0.000003626 0.000000879 11 6 -0.000000282 0.000002490 -0.000000622 12 6 -0.000000492 0.000002283 -0.000000154 13 6 -0.000000122 0.000001312 -0.000000434 14 6 -0.000000087 0.000000856 -0.000000370 15 6 -0.000000113 0.000000770 0.000000196 16 6 -0.000000255 0.000000750 -0.000000001 17 6 -0.000000443 0.000000662 0.000000444 18 6 -0.000000553 0.000000796 0.000001043 19 6 -0.000000717 0.000000899 0.000001039 20 6 -0.000000493 0.000001078 0.000000617 21 6 -0.000000052 0.000000394 -0.000000124 22 6 0.000000143 -0.000000133 -0.000000238 23 6 0.000000513 -0.000000923 -0.000000696 24 6 0.000000329 -0.000001065 -0.000000238 25 6 0.000000355 -0.000001610 -0.000000001 26 6 0.000000584 -0.000002078 -0.000000284 27 6 0.000000573 -0.000002678 -0.000000028 28 6 0.000000415 -0.000002680 0.000000410 29 6 0.000000231 -0.000002128 0.000000637 30 6 0.000000164 -0.000001702 0.000000462 31 6 0.000000362 -0.000003131 0.000000858 32 1 -0.000000223 0.000002759 -0.000000921 33 1 -0.000000566 0.000002313 0.000000151 34 1 -0.000000011 0.000000565 -0.000000317 35 1 -0.000000636 0.000000414 0.000001313 36 1 -0.000000134 0.000000337 0.000000191 37 1 0.000000671 -0.000001175 -0.000000920 38 1 0.000000725 -0.000002015 -0.000000612 39 1 0.000000752 -0.000002948 -0.000000197 40 1 0.000000038 -0.000002228 0.000001101 41 1 0.000000004 -0.000001314 0.000000674 42 1 -0.000000282 0.000001316 -0.000000041 43 1 0.000000022 0.000001301 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000034 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 9.09D-12 DEPred=-6.86D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.86181118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75349 0.24651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 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0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.721417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606854 5.318267 7.278281 2 9 0 -1.117595 7.949365 3.830049 3 9 0 3.886684 9.618559 3.858093 4 8 0 3.104102 5.630771 4.900758 5 1 0 3.259503 5.388348 3.966183 6 7 0 5.281246 7.428703 0.957481 7 7 0 4.376831 6.028880 2.470976 8 7 0 4.959886 7.077848 3.090262 9 7 0 2.045537 7.545523 8.477220 10 7 0 -0.362102 9.394130 15.463696 11 6 0 4.592460 6.285998 1.193326 12 6 0 5.490409 7.901363 2.173719 13 6 0 4.932938 7.176723 4.541268 14 6 0 3.528692 6.933774 5.059551 15 6 0 2.414504 8.012834 4.918589 16 6 0 1.056035 7.523325 4.579241 17 6 0 0.112339 8.380433 4.146441 18 6 0 0.347003 9.811565 4.260717 19 6 0 1.636141 10.187593 4.203227 20 6 0 2.660896 9.352324 4.356320 21 6 0 3.059356 7.586270 6.291725 22 6 0 2.276083 6.926757 7.357084 23 6 0 0.975947 5.536108 8.857422 24 6 0 1.308895 6.770023 9.345533 25 6 0 0.949589 7.317669 10.667246 26 6 0 0.334596 6.521077 11.642159 27 6 0 -0.006435 7.050545 12.876459 28 6 0 0.270952 8.394688 13.152896 29 6 0 0.890086 9.199491 12.190652 30 6 0 1.225470 8.659655 10.957983 31 6 0 -0.079716 8.948481 14.433001 32 1 0 4.240149 5.626631 0.413493 33 1 0 6.002620 8.815466 2.436771 34 1 0 0.824409 6.471838 4.695396 35 1 0 -0.477017 10.448587 4.576595 36 1 0 3.686058 8.378496 6.689133 37 1 0 0.399334 4.753523 9.328255 38 1 0 0.125865 5.475464 11.443449 39 1 0 -0.481524 6.430907 13.628510 40 1 0 1.103172 10.239260 12.412120 41 1 0 1.704749 9.273119 10.204451 42 1 0 5.314117 8.155713 4.821076 43 1 0 5.575883 6.399904 4.964193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948766 5.275395 0.000000 4 O 2.827018 4.934067 4.195478 0.000000 5 H 3.702182 5.073098 4.277818 0.977930 0.000000 6 N 7.609705 7.033342 3.892791 4.849943 4.159661 7 N 5.593561 5.976960 3.879450 2.771673 1.973410 8 N 5.646101 6.184060 2.862960 2.969152 2.552048 9 N 2.567209 5.636016 5.387359 4.192603 5.145539 10 N 9.353634 11.747334 12.360929 11.736827 12.702563 11 C 6.846680 6.505676 4.324936 4.048405 3.204885 12 C 6.914546 6.812595 2.890988 4.276306 3.808558 13 C 4.691261 6.140990 2.742980 2.421537 2.515829 14 C 3.350535 4.912340 2.963061 1.379605 1.912135 15 C 3.671666 3.696575 2.422874 2.479937 2.917023 16 C 3.528526 2.338260 3.594807 2.807083 3.128776 17 C 4.628051 1.341141 3.982685 4.132830 4.346229 18 C 5.557215 2.407968 3.567729 5.048790 5.304173 19 C 5.759092 3.568191 2.346883 4.837984 5.071907 20 C 5.091411 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861954 3.276772 2.400160 3.206098 22 C 1.743937 5.000275 4.699231 2.898057 3.851237 23 C 1.714405 5.956609 7.080401 4.493684 5.400063 24 C 2.543601 6.139973 6.698594 4.927139 5.886536 25 C 3.989322 7.170742 7.764353 6.382785 7.345898 26 C 4.702002 8.073284 9.099638 7.342295 8.292090 27 C 6.078083 9.158607 10.152931 8.677731 9.634432 28 C 6.764621 9.436198 10.048121 9.152254 10.117569 29 C 6.301512 8.688687 8.864918 8.413097 9.369143 30 C 4.985031 7.536704 7.642644 7.028043 7.982732 31 C 8.198353 10.700374 11.314151 10.583363 11.548992 32 H 7.358984 6.765602 5.284477 4.628841 3.693245 33 H 7.415752 7.306765 2.672509 4.961342 4.648541 34 H 2.935003 2.589071 4.469950 2.438559 2.763220 35 H 6.161316 2.685849 4.499675 6.011726 6.319827 36 H 3.746356 5.606567 3.097224 3.329708 4.066619 37 H 2.445288 6.537947 8.108814 5.261945 6.110269 38 H 4.423423 8.101249 9.425849 7.190329 8.107823 39 H 6.776777 9.935801 11.167069 9.469456 10.413586 40 H 7.129247 9.155728 9.016906 9.036728 9.975719 41 H 4.920661 7.095840 6.719853 6.584379 7.511637 42 H 5.275675 6.510885 2.259385 3.356463 3.551139 43 H 4.719971 6.963458 3.799552 2.589457 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618920 6.142594 0.000000 10 N 15.688867 14.233523 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422439 12 C 1.321511 2.198775 1.341523 7.192211 14.598073 13 C 3.609480 2.431648 1.454621 4.895387 12.339115 14 C 4.488138 2.870348 2.438683 3.775506 11.377076 15 C 4.924408 3.711821 3.270466 3.608098 10.991670 16 C 5.565835 4.207831 4.201853 4.021672 11.134737 17 C 6.147589 5.150037 5.129420 4.815597 11.372464 18 C 6.398137 5.809595 5.488338 5.079257 11.233157 19 C 5.606526 5.273231 4.685775 5.041344 11.463888 20 C 4.703048 4.188584 3.472967 4.541476 11.511475 21 C 5.780639 4.331204 3.757642 2.409539 9.954888 22 C 7.087868 5.393828 5.042955 1.300279 8.874971 23 C 9.193834 7.252278 7.176968 2.307883 7.766439 24 C 9.304454 7.564461 7.249339 1.377683 6.863679 25 C 10.632738 8.976960 8.576169 2.459519 5.388707 26 C 11.809127 10.034566 9.738493 3.740809 4.831560 27 C 13.044716 11.337148 10.974277 4.879437 3.508943 28 C 13.219845 11.685834 11.179301 5.072689 2.596043 29 C 12.190247 10.801958 10.192240 4.226140 3.509797 30 C 10.861612 9.427691 8.851498 2.840421 4.833351 31 C 14.582156 13.094844 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182812 33 H 2.152160 3.226364 2.129239 7.332004 14.510180 34 H 5.894997 4.214731 4.477262 4.116569 11.220690 35 H 7.441457 6.894004 6.567419 5.477767 10.938649 36 H 6.024830 4.877573 4.033138 2.565620 9.716587 37 H 10.052836 8.029278 8.069305 3.351046 7.730372 38 H 11.846883 9.943956 9.783207 4.094973 5.635285 39 H 13.955648 12.176035 11.877801 5.845015 3.487529 40 H 12.512566 11.281423 10.571935 4.860835 3.489038 41 H 10.084624 8.801803 8.125688 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125119 43 H 4.147165 2.791329 2.085828 5.110493 12.428379 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621131 1.516426 0.000000 15 C 4.647907 4.124068 2.680292 1.557452 0.000000 16 C 5.049921 5.058965 3.892551 2.586949 1.483312 17 C 5.760124 5.748459 4.984273 3.820741 2.455871 18 C 6.313668 5.870183 5.296404 4.363824 2.818295 19 C 5.746457 4.919465 4.477553 3.860360 2.418092 20 C 4.810180 3.856836 3.151130 2.664017 1.473462 21 C 5.480400 4.792419 2.596563 1.471149 1.575847 22 C 6.615746 6.176490 3.879456 2.616818 2.673010 23 C 8.507636 8.405159 6.081002 4.784747 4.870115 24 C 8.801964 8.378539 6.031588 4.829489 4.729142 25 C 10.202451 9.648821 7.308525 6.184286 5.972963 26 C 11.285512 10.869175 8.485120 7.328253 7.194286 27 C 12.578950 12.061834 9.689620 8.579908 8.373449 28 C 12.890047 12.166693 9.868013 8.845867 8.517302 29 C 11.963996 11.098967 8.885343 7.933998 7.524288 30 C 10.598085 9.794285 7.557687 6.563155 6.189222 31 C 14.290103 13.506027 11.229969 10.244082 9.880314 32 H 1.080290 3.136232 4.463326 4.878591 5.415057 33 H 3.151653 1.080343 2.873779 4.066947 4.436014 34 H 5.147546 5.493082 4.171406 2.767515 2.225507 35 H 7.380600 6.918984 6.322496 5.350969 3.796149 36 H 5.950127 4.885930 2.759038 2.183466 2.210291 37 H 9.279432 9.328201 7.024294 5.724353 5.842018 38 H 11.210373 10.981404 8.581511 7.379706 7.365454 39 H 13.431311 13.001480 10.604273 9.474269 9.314086 40 H 12.396159 11.381497 9.273432 8.418412 7.926511 41 H 9.922809 8.983629 6.847460 5.938796 5.480183 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898658 3.169926 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730663 4.053860 3.626878 2.650190 22 C 3.092058 4.135601 4.650909 4.581418 3.877633 23 C 4.717867 5.570399 6.309104 6.613146 6.136976 24 C 4.832075 5.572767 6.002630 6.183057 5.778272 25 C 6.092407 6.659681 6.901176 7.105727 6.848078 26 C 7.170061 7.726085 8.081655 8.394943 8.155432 27 C 8.378317 8.831531 9.054234 9.368249 9.219849 28 C 8.653507 9.007863 9.004675 9.229020 9.165622 29 C 7.795553 8.123121 7.972042 8.082816 8.033423 30 C 6.481381 6.907542 6.852151 6.937577 6.791332 31 C 10.020857 10.304023 10.217747 10.446427 10.450528 32 H 5.575796 6.209440 6.889949 6.476521 5.649843 33 H 5.543331 6.148792 6.025363 4.906041 3.891016 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478503 4.385973 4.370375 3.695230 2.727877 37 H 5.536804 6.331512 7.160061 7.571309 7.140292 38 H 7.223317 7.854003 8.392992 8.769601 8.466630 39 H 9.243740 9.698607 9.993541 10.364997 10.216799 40 H 8.290508 8.529856 8.197566 8.226339 8.252822 41 H 5.926685 6.327096 6.120569 6.070886 5.926307 42 H 4.311573 5.250155 5.265745 4.247091 2.947450 43 H 4.673253 5.868690 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127305 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332213 9.053350 9.470003 10.900773 33 H 5.003438 6.454749 8.788993 8.599180 9.773292 34 H 2.963986 3.065762 4.268608 4.684808 6.032752 35 H 4.862146 5.264406 6.676004 6.282045 6.995275 36 H 1.085500 2.131134 4.486128 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292944 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156442 5.896754 4.634855 3.406445 41 H 4.471000 3.733541 4.038675 2.675805 2.146679 42 H 2.751549 4.143829 6.478745 6.199408 7.343645 43 H 3.082647 4.110010 6.087921 6.127015 7.400655 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627511 12.754989 11.378656 33 H 11.051239 12.174185 12.159951 11.019242 9.770184 34 H 6.964184 8.243483 8.690971 7.976420 6.645856 35 H 8.124423 8.980862 8.850474 7.836012 6.842577 36 H 6.262169 7.326729 7.310501 6.225609 4.935243 37 H 2.912488 4.246259 5.282276 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602025 9.716938 9.742168 8.658648 7.391389 43 H 8.490053 9.705131 9.958730 9.056274 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450727 4.167569 0.000000 34 H 10.088219 5.542233 6.116195 0.000000 35 H 9.977821 7.926812 7.016526 4.185972 0.000000 36 H 8.629799 6.874842 4.862097 3.974842 5.106789 37 H 6.624621 9.746136 9.766716 4.959504 7.468603 38 H 4.587105 11.773281 11.261089 6.856891 8.499947 39 H 2.673357 14.056235 13.152387 9.028160 9.903482 40 H 2.673816 13.231933 11.204436 8.591799 7.996016 41 H 4.601125 10.751185 8.889206 6.242745 6.149357 42 H 11.050386 5.193886 2.567921 4.796739 6.233320 43 H 11.319866 4.805311 3.522060 4.759614 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611058 2.251673 0.000000 39 H 8.325671 4.699119 2.460951 0.000000 40 H 6.548765 6.332371 4.958548 4.300514 0.000000 41 H 4.133206 4.785246 4.295367 4.958039 2.483773 42 H 2.487941 7.486298 8.829356 10.683413 8.927328 43 H 3.234453 6.967945 8.516927 10.571827 9.498285 41 42 43 41 H 0.000000 42 H 6.576994 0.000000 43 H 7.120487 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492573448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000003 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 429. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2778 1327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 429. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3208 3165. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000000211 -0.000000817 2 9 -0.000000242 0.000000628 0.000000399 3 9 -0.000000557 0.000001434 0.000000671 4 8 0.000000169 0.000000953 -0.000000843 5 1 0.000000111 0.000001272 -0.000000900 6 7 -0.000000499 0.000002804 -0.000000426 7 7 -0.000000045 0.000002048 -0.000000728 8 7 -0.000000301 0.000001830 -0.000000436 9 7 0.000000171 -0.000000577 -0.000000067 10 7 0.000000475 -0.000003628 0.000000918 11 6 -0.000000295 0.000002557 -0.000000619 12 6 -0.000000437 0.000002238 -0.000000119 13 6 -0.000000143 0.000001360 -0.000000444 14 6 -0.000000006 0.000000771 -0.000000330 15 6 -0.000000175 0.000000952 0.000000227 16 6 -0.000000226 0.000000690 0.000000119 17 6 -0.000000445 0.000000787 0.000000453 18 6 -0.000000588 0.000000614 0.000000936 19 6 -0.000000641 0.000000965 0.000000987 20 6 -0.000000544 0.000000990 0.000000644 21 6 -0.000000053 0.000000358 -0.000000153 22 6 0.000000110 -0.000000161 -0.000000217 23 6 0.000000500 -0.000000950 -0.000000725 24 6 0.000000337 -0.000001084 -0.000000241 25 6 0.000000345 -0.000001587 0.000000009 26 6 0.000000553 -0.000002097 -0.000000199 27 6 0.000000607 -0.000002481 0.000000028 28 6 0.000000404 -0.000002656 0.000000488 29 6 0.000000138 -0.000002227 0.000000799 30 6 0.000000155 -0.000001630 0.000000492 31 6 0.000000399 -0.000003239 0.000000564 32 1 -0.000000242 0.000002777 -0.000000924 33 1 -0.000000569 0.000002323 0.000000141 34 1 -0.000000019 0.000000599 -0.000000278 35 1 -0.000000649 0.000000448 0.000001243 36 1 -0.000000138 0.000000305 0.000000173 37 1 0.000000663 -0.000001184 -0.000000914 38 1 0.000000737 -0.000002038 -0.000000628 39 1 0.000000776 -0.000002945 -0.000000229 40 1 0.000000039 -0.000002260 0.000001075 41 1 0.000000011 -0.000001311 0.000000650 42 1 -0.000000284 0.000001284 -0.000000050 43 1 0.000000028 0.000001278 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000041 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.59D-11 DEPred=-5.72D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.08969343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708432D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05451 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00001 0.00001 2.94317 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 -0.00001 -0.00001 2.97791 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87049 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 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0.00000 0.00000 -0.00002 -0.00002 -0.19980 D60 -2.55438 -0.00000 0.00000 -0.00002 -0.00002 -2.55440 D61 2.32393 0.00000 0.00000 0.00001 0.00001 2.32394 D62 -0.03066 0.00000 0.00000 0.00001 0.00001 -0.03066 D63 3.13572 -0.00000 0.00000 -0.00001 -0.00001 3.13571 D64 -0.20761 -0.00000 0.00000 -0.00001 -0.00001 -0.20762 D65 -0.02066 -0.00000 0.00000 0.00000 0.00000 -0.02066 D66 2.91919 0.00000 0.00000 0.00000 0.00000 2.91920 D67 -2.82812 0.00000 0.00000 -0.00000 -0.00000 -2.82813 D68 0.52135 0.00000 0.00000 -0.00001 -0.00001 0.52134 D69 0.51100 -0.00000 0.00000 -0.00000 -0.00000 0.51099 D70 -2.42272 -0.00000 0.00000 -0.00001 -0.00001 -2.42272 D71 -0.27566 0.00000 0.00000 0.00000 0.00000 -0.27565 D72 2.64233 0.00000 0.00000 0.00001 0.00001 2.64233 D73 2.73402 -0.00000 0.00000 0.00001 0.00001 2.73403 D74 -0.25440 -0.00000 0.00000 0.00001 0.00001 -0.25440 D75 -0.12950 -0.00000 0.00000 -0.00007 -0.00007 -0.12958 D76 2.99916 -0.00000 0.00000 -0.00008 -0.00008 2.99908 D77 1.18853 -0.00000 0.00000 -0.00006 -0.00006 1.18847 D78 -1.96599 -0.00000 0.00000 -0.00006 -0.00006 -1.96605 D79 -2.74431 0.00000 0.00000 -0.00005 -0.00005 -2.74437 D80 0.38435 -0.00000 0.00000 -0.00006 -0.00006 0.38429 D81 0.01034 0.00000 0.00000 0.00001 0.00001 0.01035 D82 -3.13917 0.00000 0.00000 0.00001 0.00001 -3.13916 D83 -3.12633 -0.00000 0.00000 0.00001 0.00001 -3.12632 D84 0.00735 0.00000 0.00000 0.00001 0.00001 0.00736 D85 -3.01468 0.00000 0.00000 0.00010 0.00010 -3.01457 D86 0.12777 0.00000 0.00000 0.00009 0.00009 0.12786 D87 0.13517 0.00000 0.00000 0.00010 0.00010 0.13527 D88 -3.00557 -0.00000 0.00000 0.00009 0.00009 -3.00548 D89 -3.13349 -0.00000 0.00000 -0.00001 -0.00001 -3.13350 D90 0.01732 -0.00000 0.00000 0.00000 0.00000 0.01733 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00001 0.00001 -3.12511 D93 3.13501 0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00518 D95 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00375 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12876 -0.00000 0.00000 -0.00001 -0.00001 3.12874 D100 -0.00834 -0.00000 0.00000 -0.00001 -0.00001 -0.00835 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14038 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00001 -0.00001 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000507 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-4.288881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606690 5.318336 7.278233 2 9 0 -1.117574 7.949348 3.829835 3 9 0 3.886702 9.618568 3.858129 4 8 0 3.104062 5.630788 4.900770 5 1 0 3.259504 5.388348 3.966208 6 7 0 5.281315 7.428679 0.957542 7 7 0 4.376898 6.028848 2.471030 8 7 0 4.959905 7.077841 3.090319 9 7 0 2.045480 7.545546 8.477219 10 7 0 -0.361883 9.394036 15.463821 11 6 0 4.592555 6.285957 1.193383 12 6 0 5.490432 7.901359 2.173780 13 6 0 4.932912 7.176732 4.541322 14 6 0 3.528651 6.933790 5.059565 15 6 0 2.414466 8.012856 4.918563 16 6 0 1.056013 7.523339 4.579164 17 6 0 0.112341 8.380431 4.146281 18 6 0 0.346995 9.811566 4.260523 19 6 0 1.636135 10.187599 4.203099 20 6 0 2.660882 9.352336 4.356280 21 6 0 3.059279 7.586301 6.291716 22 6 0 2.275987 6.926796 7.357067 23 6 0 0.975811 5.536166 8.857386 24 6 0 1.308821 6.770054 9.345525 25 6 0 0.949566 7.317677 10.667261 26 6 0 0.334664 6.521052 11.642205 27 6 0 -0.006312 7.050497 12.876531 28 6 0 0.271042 8.394647 13.152963 29 6 0 0.890085 9.199483 12.190689 30 6 0 1.225414 8.659671 10.957994 31 6 0 -0.079558 8.948411 14.433099 32 1 0 4.240285 5.626570 0.413548 33 1 0 6.002609 8.815480 2.436836 34 1 0 0.824381 6.471856 4.695337 35 1 0 -0.477048 10.448597 4.576327 36 1 0 3.685976 8.378525 6.689135 37 1 0 0.399168 4.753596 9.328208 38 1 0 0.125973 5.475430 11.443502 39 1 0 -0.481326 6.430832 13.628607 40 1 0 1.103148 10.239257 12.412154 41 1 0 1.704626 9.273159 10.204438 42 1 0 5.314083 8.155723 4.821133 43 1 0 5.575844 6.399915 4.964274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122039 0.000000 3 F 5.948744 5.275402 0.000000 4 O 2.827026 4.934048 4.195476 0.000000 5 H 3.702190 5.073079 4.277829 0.977930 0.000000 6 N 7.609701 7.033274 3.892810 4.849938 4.159656 7 N 5.593575 5.976947 3.879489 2.771679 1.973415 8 N 5.646108 6.184025 2.862969 2.969150 2.552045 9 N 2.567210 5.636146 5.387347 4.192599 5.145540 10 N 9.353634 11.747673 12.360945 11.736816 12.702562 11 C 6.846684 6.505637 4.324974 4.048404 3.204884 12 C 6.914543 6.812530 2.890984 4.276299 3.808551 13 C 4.691275 6.140972 2.742968 2.421536 2.515823 14 C 3.350539 4.912331 2.963053 1.379603 1.912135 15 C 3.671646 3.696575 2.422872 2.479941 2.917038 16 C 3.528492 2.338260 3.594812 2.807077 3.128781 17 C 4.628026 1.341142 3.982690 4.132818 4.346219 18 C 5.557205 2.407968 3.567729 5.048786 5.304167 19 C 5.759083 3.568194 2.346881 4.837983 5.071908 20 C 5.091393 4.064756 1.349692 3.787188 4.027865 21 C 2.868256 4.861971 3.276749 2.400160 3.206100 22 C 1.743937 5.000323 4.699213 2.898058 3.851241 23 C 1.714405 5.956675 7.080386 4.493686 5.400068 24 C 2.543601 6.140111 6.698583 4.927135 5.886538 25 C 3.989322 7.170946 7.764351 6.382779 7.345900 26 C 4.702002 8.073546 9.099638 7.342280 8.292083 27 C 6.078083 9.158905 10.152937 8.677716 9.634426 28 C 6.764621 9.436485 10.048130 9.152245 10.117569 29 C 6.301511 8.688924 8.864925 8.413096 9.369151 30 C 4.985030 7.536896 7.642645 7.028044 7.982741 31 C 8.198353 10.700692 11.314164 10.583353 11.548991 32 H 7.358990 6.765572 5.284525 4.628843 3.693247 33 H 7.415743 7.306684 2.672469 4.961331 4.648530 34 H 2.934956 2.589066 4.469958 2.438554 2.763231 35 H 6.161318 2.685846 4.499674 6.011730 6.319825 36 H 3.746361 5.606593 3.097191 3.329705 4.066617 37 H 2.445289 6.537999 8.108798 5.261950 6.110277 38 H 4.423422 8.101518 9.425845 7.190305 8.107807 39 H 6.776777 9.936128 11.167075 9.469436 10.413575 40 H 7.129247 9.155954 9.016916 9.036732 9.975731 41 H 4.920660 7.095974 6.719851 6.584389 7.511652 42 H 5.275686 6.510874 2.259361 3.356461 3.551134 43 H 4.720000 6.963442 3.799537 2.589458 2.717505 6 7 8 9 10 6 N 0.000000 7 N 2.251254 0.000000 8 N 2.185207 1.350483 0.000000 9 N 8.187175 6.618928 6.142583 0.000000 10 N 15.688864 14.233523 13.667105 7.617408 0.000000 11 C 1.354927 1.320982 2.088155 7.818467 15.422451 12 C 1.321511 2.198776 1.341523 7.192194 14.598043 13 C 3.609480 2.431646 1.454620 4.895363 12.339055 14 C 4.488133 2.870358 2.438682 3.775501 11.377065 15 C 4.924406 3.711853 3.270473 3.608125 10.991735 16 C 5.565814 4.207851 4.201845 4.021738 11.134886 17 C 6.147535 5.150035 5.129394 4.815712 11.372730 18 C 6.398074 5.809592 5.488312 5.079393 11.233465 19 C 5.606480 5.273240 4.685757 5.041440 11.464104 20 C 4.703036 4.188610 3.472966 4.541514 11.511573 21 C 5.780632 4.331215 3.757640 2.409538 9.954886 22 C 7.087863 5.393839 5.042953 1.300279 8.874970 23 C 9.193830 7.252288 7.176966 2.307883 7.766438 24 C 9.304449 7.564468 7.249328 1.377683 6.863678 25 C 10.632733 8.976965 8.576153 2.459519 5.388706 26 C 11.809113 10.034559 9.738461 3.740803 4.831560 27 C 13.044705 11.337141 10.974243 4.879433 3.508943 28 C 13.219842 11.685836 11.179276 5.072689 2.596043 29 C 12.190252 10.801971 10.192230 4.226145 3.509796 30 C 10.861617 9.427706 8.851493 2.840427 4.833351 31 C 14.582153 13.094845 12.552047 6.477370 1.157876 32 H 2.151109 2.100885 3.128760 8.574522 16.182845 33 H 2.152160 3.226364 2.129239 7.331973 14.510128 34 H 5.894988 4.214757 4.477261 4.116616 11.220811 35 H 7.441388 6.894001 6.567395 5.477939 10.939054 36 H 6.024822 4.877579 4.033132 2.565605 9.716560 37 H 10.052834 8.029290 8.069306 3.351046 7.730370 38 H 11.846860 9.943937 9.783164 4.094963 5.635286 39 H 13.955631 12.176020 11.877759 5.845009 3.487529 40 H 12.512577 11.281443 10.571932 4.860841 3.489037 41 H 10.084637 8.801829 8.125697 2.466599 5.652095 42 H 3.931540 3.305284 2.069539 4.941969 12.125049 43 H 4.147168 2.791313 2.085826 5.110453 12.428268 11 12 13 14 15 11 C 0.000000 12 C 2.092100 0.000000 13 C 3.481095 2.537946 0.000000 14 C 4.061889 3.621123 1.516425 0.000000 15 C 4.647926 4.124055 2.680296 1.557458 0.000000 16 C 5.049926 5.058937 3.892546 2.586946 1.483311 17 C 5.760100 5.748403 4.984261 3.820737 2.455872 18 C 6.313640 5.870122 5.296399 4.363829 2.818299 19 C 5.746444 4.919414 4.477550 3.860366 2.418097 20 C 4.810193 3.856811 3.151129 2.664019 1.473461 21 C 5.480404 4.792407 2.596561 1.471148 1.575844 22 C 6.615751 6.176479 3.879450 2.616817 2.673014 23 C 8.507642 8.405149 6.080996 4.784746 4.870118 24 C 8.801970 8.378524 6.031566 4.829484 4.729165 25 C 10.202459 9.648802 7.308491 6.184279 5.973001 26 C 11.285512 10.869142 8.485065 7.328237 7.194332 27 C 12.578952 12.061801 9.689560 8.579892 8.373503 28 C 12.890058 12.166668 9.867963 8.845858 8.517357 29 C 11.964015 11.098954 8.885313 7.933998 7.524336 30 C 10.598103 9.794276 7.557667 6.563157 6.189260 31 C 14.290115 13.505999 11.229913 10.244072 9.880375 32 H 1.080290 3.136231 4.463323 4.878598 5.415084 33 H 3.151653 1.080343 2.873779 4.066931 4.435983 34 H 5.147560 5.493065 4.171403 2.767512 2.225507 35 H 7.380566 6.918921 6.322499 5.350982 3.796157 36 H 5.950128 4.885917 2.759032 2.183463 2.210290 37 H 9.279439 9.328195 7.024293 5.724353 5.842018 38 H 11.210363 10.981361 8.581443 7.379680 7.365498 39 H 13.431309 13.001439 10.604201 9.474248 9.314144 40 H 12.396184 11.381491 9.273411 8.418417 7.926558 41 H 9.922833 8.983631 6.847460 5.938808 5.480211 42 H 4.144538 2.665385 1.087202 2.176635 2.904770 43 H 3.898648 3.169935 1.093477 2.117805 3.549363 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752499 2.364536 1.344091 0.000000 20 C 2.443462 2.735646 2.360961 1.330878 0.000000 21 C 2.636261 3.730680 4.053892 3.626902 2.650191 22 C 3.092078 4.135646 4.650967 4.581459 3.877642 23 C 4.717889 5.570452 6.309169 6.613188 6.136984 24 C 4.832137 5.572882 6.002763 6.183147 5.778306 25 C 6.092500 6.659847 6.901367 7.105859 6.848133 26 C 7.170179 7.726292 8.081885 8.395099 8.155498 27 C 8.378449 8.831764 9.054498 9.368430 9.219928 28 C 8.653634 9.008091 9.004939 9.229205 9.165704 29 C 7.795659 8.123314 7.972273 8.082980 8.033496 30 C 6.481467 6.907701 6.852343 6.937713 6.791390 31 C 10.020997 10.304273 10.218038 10.446631 10.450620 32 H 5.575812 6.209426 6.889928 6.476517 5.649865 33 H 5.543285 6.148718 6.025279 4.905965 3.890966 34 H 1.082943 2.109768 3.401562 3.835100 3.432908 35 H 3.302638 2.193086 1.088387 2.161703 3.331188 36 H 3.478509 4.385998 4.370419 3.695264 2.727882 37 H 5.536816 6.331553 7.160113 7.571342 7.140295 38 H 7.223437 7.854212 8.393219 8.769753 8.466692 39 H 9.243885 9.698860 9.993823 10.365190 10.216884 40 H 8.290607 8.530040 8.197792 8.226502 8.252895 41 H 5.926742 6.327211 6.120717 6.070994 5.926352 42 H 4.311568 5.250147 5.265745 4.247092 2.947448 43 H 4.673249 5.868681 6.282952 5.517902 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889287 2.423895 0.000000 24 C 3.613324 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098033 4.721839 3.022628 2.507134 1.401153 27 C 7.283181 5.974000 4.405824 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488886 5.518127 4.953599 3.764628 2.421892 30 C 5.127312 4.131977 3.772418 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230830 32 H 6.307787 7.332224 9.053362 9.470019 10.900794 33 H 5.003416 6.454727 8.788974 8.599151 9.773257 34 H 2.963981 3.065769 4.268618 4.684854 6.032824 35 H 4.862192 5.264485 6.676095 6.282218 6.995525 36 H 1.085501 2.131131 4.486125 3.910813 4.943564 37 H 4.931601 3.482908 1.080095 2.212209 2.944573 38 H 6.292929 4.840245 2.722849 2.734353 2.162112 39 H 8.228060 6.868841 5.068355 4.654513 3.406394 40 H 6.951574 6.156448 5.896749 4.634855 3.406445 41 H 4.471014 3.733550 4.038668 2.675805 2.146679 42 H 2.751545 4.143821 6.478736 6.199382 7.343606 43 H 3.082647 4.110002 6.087913 6.126977 7.400594 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400028 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386860 0.000000 31 C 3.721927 2.455677 1.438167 2.455941 3.723262 32 H 11.922110 13.243379 13.627539 12.755022 11.378686 33 H 11.051190 12.174133 12.159906 11.019211 9.770159 34 H 6.964281 8.243592 8.691073 7.976501 6.645919 35 H 8.124723 8.981207 8.850821 7.836316 6.842829 36 H 6.262140 7.326699 7.310479 6.225598 4.935237 37 H 2.912497 4.246264 5.282273 5.310433 4.312343 38 H 1.084601 2.133520 3.386019 3.874368 3.403509 39 H 2.149366 1.084086 2.156123 3.407903 3.874643 40 H 3.874072 3.408040 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601964 9.716870 9.742111 8.658611 7.391363 43 H 8.489959 9.705026 9.958639 9.056213 7.743218 31 32 33 34 35 31 C 0.000000 32 H 15.041392 0.000000 33 H 13.450679 4.167568 0.000000 34 H 10.088332 5.542258 6.116163 0.000000 35 H 9.978202 7.926784 7.016441 4.185971 0.000000 36 H 8.629774 6.874846 4.862074 3.974839 5.106851 37 H 6.624618 9.746149 9.766701 4.959507 7.468679 38 H 4.587105 11.773287 11.261030 6.856994 8.500242 39 H 2.673355 14.056253 13.152327 9.028282 9.903850 40 H 2.673816 13.231971 11.204411 8.591873 7.996314 41 H 4.601125 10.751219 8.889194 6.242782 6.149552 42 H 11.050322 5.193887 2.567921 4.796735 6.233330 43 H 11.319764 4.805297 3.522076 4.759611 7.292449 36 37 38 39 40 36 H 0.000000 37 H 5.559489 0.000000 38 H 6.611020 2.251699 0.000000 39 H 8.325635 4.699130 2.460953 0.000000 40 H 6.548761 6.332360 4.958548 4.300513 0.000000 41 H 4.133216 4.785232 4.295366 4.958039 2.483774 42 H 2.487932 7.486293 8.829282 10.683334 8.927301 43 H 3.234446 6.967945 8.516816 10.571705 9.498235 41 42 43 41 H 0.000000 42 H 6.576991 0.000000 43 H 7.120476 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267918 0.0637214 0.0618059 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5458215938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000159 0.000099 -0.000069 Rot= 1.000000 -0.000002 -0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1326 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3204 1150. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000000062 -0.000000586 2 9 -0.000000243 0.000000702 0.000000498 3 9 -0.000000510 0.000001486 0.000000558 4 8 -0.000000221 0.000000689 -0.000000568 5 1 0.000000132 0.000001203 -0.000001276 6 7 -0.000000468 0.000002186 0.000000187 7 7 -0.000000276 0.000002362 -0.000000837 8 7 0.000000148 0.000001884 -0.000000347 9 7 0.000000161 -0.000000749 0.000000065 10 7 0.000000242 -0.000003654 0.000000728 11 6 -0.000000438 0.000002324 -0.000001506 12 6 -0.000000596 0.000002859 0.000000109 13 6 0.000000258 0.000001231 -0.000000316 14 6 -0.000000059 0.000001793 -0.000000282 15 6 -0.000000540 0.000000027 -0.000000432 16 6 0.000000028 0.000000614 -0.000000014 17 6 -0.000000448 0.000001094 0.000000293 18 6 -0.000000654 0.000000333 0.000001129 19 6 -0.000000710 0.000000802 0.000001191 20 6 -0.000000387 0.000001320 0.000000470 21 6 -0.000000029 0.000000403 0.000000625 22 6 0.000000301 -0.000000022 -0.000000646 23 6 0.000000273 -0.000000934 -0.000000253 24 6 0.000000263 -0.000001141 -0.000000282 25 6 0.000000445 -0.000001810 -0.000000025 26 6 0.000000507 -0.000001967 -0.000000090 27 6 0.000000672 -0.000003098 -0.000000407 28 6 0.000000343 -0.000002588 0.000000552 29 6 0.000000332 -0.000002231 0.000000367 30 6 0.000000272 -0.000001486 0.000000557 31 6 0.000000597 -0.000002960 0.000000996 32 1 -0.000000268 0.000002758 -0.000000953 33 1 -0.000000590 0.000002232 0.000000054 34 1 0.000000012 0.000000560 -0.000000297 35 1 -0.000000633 0.000000523 0.000001347 36 1 -0.000000219 0.000000431 0.000000069 37 1 0.000000606 -0.000001241 -0.000000937 38 1 0.000000625 -0.000002045 -0.000000643 39 1 0.000000684 -0.000002994 -0.000000172 40 1 0.000000024 -0.000002095 0.000001091 41 1 -0.000000065 -0.000001301 0.000000767 42 1 -0.000000124 0.000001226 -0.000000077 43 1 -0.000000144 0.000001337 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000156 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 9.41D-11 DEPred=-4.29D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 2.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.94569927D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24694 0.75306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74883 R13 2.45717 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0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 -0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A7 2.27459 0.00000 -0.00000 0.00000 -0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 -0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 -0.00000 -0.00000 -0.00000 1.92478 A13 2.21651 0.00000 -0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 -0.00000 -0.00000 -0.00000 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D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.421089D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606824 5.318279 7.278276 2 9 0 -1.117578 7.949352 3.829981 3 9 0 3.886701 9.618563 3.858126 4 8 0 3.104094 5.630773 4.900763 5 1 0 3.259500 5.388348 3.966190 6 7 0 5.281244 7.428712 0.957495 7 7 0 4.376833 6.028881 2.470985 8 7 0 4.959886 7.077849 3.090275 9 7 0 2.045526 7.545527 8.477223 10 7 0 -0.362059 9.394113 15.463723 11 6 0 4.592460 6.286004 1.193336 12 6 0 5.490406 7.901368 2.173734 13 6 0 4.932935 7.176719 4.541281 14 6 0 3.528686 6.933775 5.059558 15 6 0 2.414498 8.012838 4.918588 16 6 0 1.056035 7.523326 4.579225 17 6 0 0.112348 8.380428 4.146391 18 6 0 0.347009 9.811560 4.260652 19 6 0 1.636147 10.187592 4.203188 20 6 0 2.660899 9.352325 4.356317 21 6 0 3.059342 7.586274 6.291727 22 6 0 2.276065 6.926763 7.357085 23 6 0 0.975921 5.536118 8.857419 24 6 0 1.308881 6.770028 9.345535 25 6 0 0.949584 7.317670 10.667252 26 6 0 0.334611 6.521072 11.642172 27 6 0 -0.006409 7.050536 12.876478 28 6 0 0.270970 8.394681 13.152912 29 6 0 0.890084 9.199491 12.190661 30 6 0 1.225457 8.659659 10.957987 31 6 0 -0.079685 8.948469 14.433023 32 1 0 4.240151 5.626639 0.413501 33 1 0 6.002614 8.815472 2.436790 34 1 0 0.824407 6.471841 4.695390 35 1 0 -0.477021 10.448586 4.576499 36 1 0 3.686045 8.378499 6.689138 37 1 0 0.399303 4.753536 9.328250 38 1 0 0.125890 5.475457 11.443465 39 1 0 -0.481481 6.430892 13.628535 40 1 0 1.103163 10.239261 12.412127 41 1 0 1.704721 9.273128 10.204449 42 1 0 5.314118 8.155705 4.821094 43 1 0 5.575874 6.399895 4.964205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122075 0.000000 3 F 5.948757 5.275402 0.000000 4 O 2.827019 4.934055 4.195478 0.000000 5 H 3.702184 5.073077 4.277824 0.977930 0.000000 6 N 7.609702 7.033290 3.892795 4.849941 4.159661 7 N 5.593564 5.976925 3.879459 2.771674 1.973411 8 N 5.646102 6.184032 2.862962 2.969151 2.552048 9 N 2.567210 5.636059 5.387343 4.192602 5.145539 10 N 9.353634 11.747429 12.360915 11.736825 12.702563 11 C 6.846679 6.505625 4.324945 4.048404 3.204885 12 C 6.914544 6.812555 2.890986 4.276304 3.808557 13 C 4.691264 6.140978 2.742974 2.421536 2.515827 14 C 3.350536 4.912334 2.963056 1.379604 1.912135 15 C 3.671664 3.696574 2.422873 2.479938 2.917026 16 C 3.528524 2.338260 3.594811 2.807078 3.128770 17 C 4.628057 1.341141 3.982689 4.132822 4.346214 18 C 5.557226 2.407968 3.567730 5.048786 5.304161 19 C 5.759101 3.568193 2.346882 4.837983 5.071902 20 C 5.091410 4.064757 1.349692 3.787188 4.027858 21 C 2.868256 4.861963 3.276757 2.400160 3.206098 22 C 1.743937 5.000297 4.699218 2.898058 3.851238 23 C 1.714405 5.956641 7.080390 4.493685 5.400064 24 C 2.543601 6.140020 6.698580 4.927138 5.886537 25 C 3.989322 7.170806 7.764339 6.382784 7.345899 26 C 4.702002 8.073362 9.099625 7.342293 8.292089 27 C 6.078083 9.158694 10.152918 8.677729 9.634431 28 C 6.764621 9.436282 10.048106 9.152253 10.117569 29 C 6.301512 8.688758 8.864902 8.413097 9.369145 30 C 4.985031 7.536765 7.642627 7.028043 7.982734 31 C 8.198353 10.700465 11.314137 10.583361 11.548992 32 H 7.358984 6.765545 5.284489 4.628841 3.693245 33 H 7.415749 7.306729 2.672497 4.961340 4.648539 34 H 2.934993 2.589069 4.469957 2.438554 2.763218 35 H 6.161336 2.685846 4.499675 6.011726 6.319816 36 H 3.746357 5.606580 3.097200 3.329707 4.066618 37 H 2.445288 6.537976 8.108804 5.261947 6.110271 38 H 4.423423 8.101328 9.425837 7.190325 8.107820 39 H 6.776777 9.935894 11.167056 9.469452 10.413584 40 H 7.129247 9.155796 9.016889 9.036729 9.975721 41 H 4.920661 7.095886 6.719835 6.584381 7.511639 42 H 5.275677 6.510883 2.259376 3.356462 3.551138 43 H 4.719976 6.963446 3.799545 2.589454 2.717507 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187174 6.618920 6.142591 0.000000 10 N 15.688860 14.233521 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422436 12 C 1.321511 2.198775 1.341523 7.192204 14.598063 13 C 3.609480 2.431647 1.454621 4.895384 12.339105 14 C 4.488134 2.870348 2.438681 3.775505 11.377073 15 C 4.924398 3.711820 3.270464 3.608102 10.991681 16 C 5.565812 4.207819 4.201841 4.021688 11.134771 17 C 6.147544 5.150008 5.129397 4.815635 11.372538 18 C 6.398085 5.809566 5.488315 5.079305 11.233247 19 C 5.606485 5.273212 4.685757 5.041376 11.463947 20 C 4.703030 4.188578 3.472960 4.541483 11.511494 21 C 5.780632 4.331203 3.757640 2.409539 9.954887 22 C 7.087863 5.393829 5.042954 1.300279 8.874970 23 C 9.193830 7.252279 7.176967 2.307883 7.766439 24 C 9.304448 7.564461 7.249336 1.377683 6.863678 25 C 10.632732 8.976960 8.576165 2.459519 5.388706 26 C 11.809120 10.034564 9.738486 3.740807 4.831559 27 C 13.044709 11.337145 10.974270 4.879436 3.508943 28 C 13.219838 11.685832 11.179295 5.072689 2.596043 29 C 12.190241 10.801958 10.192237 4.226141 3.509796 30 C 10.861606 9.427692 8.851496 2.840422 4.833351 31 C 14.582149 13.094842 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182811 33 H 2.152160 3.226364 2.129239 7.331995 14.510165 34 H 5.894986 4.214727 4.477257 4.116575 11.220711 35 H 7.441401 6.893974 6.567396 5.477832 10.938773 36 H 6.024822 4.877571 4.033135 2.565618 9.716582 37 H 10.052834 8.029280 8.069305 3.351046 7.730372 38 H 11.846875 9.943953 9.783198 4.094971 5.635285 39 H 13.955640 12.176031 11.877792 5.845014 3.487529 40 H 12.512559 11.281424 10.571933 4.860836 3.489038 41 H 10.084619 8.801806 8.125689 2.466590 5.652095 42 H 3.931539 3.305283 2.069538 4.941993 12.125106 43 H 4.147168 2.791325 2.085828 5.110491 12.428365 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621127 1.516426 0.000000 15 C 4.647900 4.124059 2.680294 1.557455 0.000000 16 C 5.049902 5.058947 3.892547 2.586947 1.483311 17 C 5.760082 5.748424 4.984266 3.820738 2.455871 18 C 6.313622 5.870144 5.296400 4.363825 2.818296 19 C 5.746423 4.919432 4.477552 3.860363 2.418095 20 C 4.810167 3.856819 3.151130 2.664018 1.473461 21 C 5.480396 4.792413 2.596564 1.471149 1.575846 22 C 6.615743 6.176485 3.879456 2.616818 2.673011 23 C 8.507635 8.405155 6.081001 4.784747 4.870116 24 C 8.801961 8.378533 6.031585 4.829487 4.729146 25 C 10.202449 9.648814 7.308520 6.184284 5.972969 26 C 11.285509 10.869165 8.485111 7.328250 7.194295 27 C 12.578947 12.061824 9.689610 8.579904 8.373459 28 C 12.890044 12.166684 9.868005 8.845865 8.517311 29 C 11.963994 11.098960 8.885340 7.933998 7.524296 30 C 10.598083 9.794279 7.557686 6.563155 6.189227 31 C 14.290100 13.506017 11.229960 10.244080 9.880325 32 H 1.080290 3.136232 4.463325 4.878590 5.415050 33 H 3.151653 1.080343 2.873780 4.066942 4.436003 34 H 5.147538 5.493072 4.171403 2.767513 2.225507 35 H 7.380550 6.918944 6.322498 5.350975 3.796153 36 H 5.950122 4.885923 2.759039 2.183465 2.210290 37 H 9.279432 9.328198 7.024294 5.724353 5.842019 38 H 11.210369 10.981393 8.581499 7.379701 7.365463 39 H 13.431308 13.001469 10.604260 9.474264 9.314097 40 H 12.396157 11.381491 9.273431 8.418413 7.926518 41 H 9.922807 8.983625 6.847464 5.938798 5.480186 42 H 4.144538 2.665385 1.087202 2.176637 2.904774 43 H 3.898657 3.169930 1.093477 2.117805 3.549361 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344091 0.000000 20 C 2.443463 2.735647 2.360961 1.330878 0.000000 21 C 2.636260 3.730673 4.053877 3.626891 2.650190 22 C 3.092065 4.135621 4.650936 4.581437 3.877635 23 C 4.717877 5.570425 6.309136 6.613167 6.136979 24 C 4.832091 5.572807 6.002679 6.183089 5.778279 25 C 6.092430 6.659733 6.901239 7.105768 6.848089 26 C 7.170090 7.726146 8.081727 8.394990 8.155446 27 C 8.378348 8.831598 9.054314 9.368301 9.219865 28 C 8.653536 9.007928 9.004755 9.229073 9.165638 29 C 7.795578 8.123178 7.972114 8.082864 8.033436 30 C 6.481402 6.907591 6.852215 6.937619 6.791342 31 C 10.020890 10.304093 10.217833 10.446484 10.450545 32 H 5.575775 6.209394 6.889898 6.476485 5.649830 33 H 5.543312 6.148759 6.025325 4.906008 3.890997 34 H 1.082944 2.109770 3.401563 3.835100 3.432909 35 H 3.302638 2.193086 1.088387 2.161703 3.331187 36 H 3.478506 4.385985 4.370397 3.695247 2.727878 37 H 5.536811 6.331536 7.160091 7.571329 7.140294 38 H 7.223347 7.854064 8.393062 8.769647 8.466643 39 H 9.243775 9.698678 9.993625 10.365052 10.216817 40 H 8.290530 8.529910 8.197637 8.226386 8.252834 41 H 5.926698 6.327134 6.120622 6.070921 5.926314 42 H 4.311574 5.250155 5.265750 4.247098 2.947455 43 H 4.673248 5.868683 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307775 7.332211 9.053350 9.470001 10.900772 33 H 5.003431 6.454742 8.788987 8.599171 9.773282 34 H 2.963982 3.065760 4.268609 4.684814 6.032763 35 H 4.862171 5.264445 6.676051 6.282113 6.995363 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751550 4.143828 6.478743 6.199403 7.343638 43 H 3.082651 4.110012 6.087922 6.127013 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243359 13.627510 12.754988 11.378655 33 H 11.051226 12.174171 12.159938 11.019231 9.770175 34 H 6.964202 8.243503 8.690988 7.976433 6.645864 35 H 8.124521 8.980972 8.850586 7.836114 6.842666 36 H 6.262164 7.326723 7.310497 6.225607 4.935243 37 H 2.912491 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602013 9.716924 9.742158 8.658643 7.391386 43 H 8.490039 9.705116 9.958719 9.056270 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450712 4.167569 0.000000 34 H 10.088239 5.542224 6.116185 0.000000 35 H 9.977940 7.926755 7.016488 4.185970 0.000000 36 H 8.629794 6.874837 4.862089 3.974839 5.106821 37 H 6.624620 9.746137 9.766712 4.959504 7.468646 38 H 4.587105 11.773280 11.261074 6.856911 8.500043 39 H 2.673357 14.056235 13.152371 9.028183 9.903597 40 H 2.673816 13.231932 11.204426 8.591810 7.996116 41 H 4.601124 10.751184 8.889199 6.242747 6.149432 42 H 11.050374 5.193886 2.567922 4.796739 6.233332 43 H 11.319853 4.805309 3.522066 4.759609 7.292445 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548765 6.332369 4.958548 4.300514 0.000000 41 H 4.133209 4.785243 4.295367 4.958039 2.483773 42 H 2.487941 7.486296 8.829340 10.683397 8.927325 43 H 3.234458 6.967946 8.516908 10.571807 9.498285 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120495 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488115874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000134 -0.000080 0.000055 Rot= 1.000000 0.000002 0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2103 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2494 2417. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000000259 -0.000000811 2 9 -0.000000265 0.000000654 0.000000448 3 9 -0.000000575 0.000001415 0.000000572 4 8 0.000000121 0.000000858 -0.000000794 5 1 0.000000095 0.000001307 -0.000000939 6 7 -0.000000438 0.000002736 -0.000000333 7 7 -0.000000158 0.000002032 -0.000000802 8 7 -0.000000220 0.000001879 -0.000000434 9 7 0.000000169 -0.000000646 0.000000129 10 7 0.000000452 -0.000003642 0.000000884 11 6 -0.000000286 0.000002481 -0.000000684 12 6 -0.000000474 0.000002365 -0.000000136 13 6 -0.000000127 0.000001340 -0.000000401 14 6 -0.000000033 0.000001016 -0.000000369 15 6 -0.000000238 0.000000616 0.000000139 16 6 -0.000000247 0.000000696 0.000000028 17 6 -0.000000410 0.000000694 0.000000431 18 6 -0.000000554 0.000000768 0.000001023 19 6 -0.000000727 0.000000891 0.000001041 20 6 -0.000000428 0.000001123 0.000000603 21 6 -0.000000063 0.000000387 -0.000000000 22 6 0.000000151 -0.000000154 -0.000000315 23 6 0.000000499 -0.000000859 -0.000000654 24 6 0.000000322 -0.000001045 -0.000000254 25 6 0.000000361 -0.000001626 0.000000007 26 6 0.000000609 -0.000002038 -0.000000318 27 6 0.000000587 -0.000002689 -0.000000046 28 6 0.000000396 -0.000002682 0.000000393 29 6 0.000000229 -0.000002132 0.000000626 30 6 0.000000159 -0.000001731 0.000000461 31 6 0.000000373 -0.000003102 0.000000869 32 1 -0.000000208 0.000002767 -0.000000915 33 1 -0.000000570 0.000002294 0.000000133 34 1 0.000000014 0.000000609 -0.000000318 35 1 -0.000000644 0.000000448 0.000001300 36 1 -0.000000142 0.000000369 0.000000167 37 1 0.000000658 -0.000001188 -0.000000926 38 1 0.000000724 -0.000002028 -0.000000611 39 1 0.000000758 -0.000002960 -0.000000181 40 1 0.000000025 -0.000002222 0.000001096 41 1 -0.000000018 -0.000001307 0.000000679 42 1 -0.000000266 0.000001293 -0.000000041 43 1 0.000000033 0.000001271 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000031 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -7.28D-11 DEPred=-1.42D-10 R= 5.12D-01 Trust test= 5.12D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.57607812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84540 0.15460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 -0.00000 0.00000 0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 0.00000 -0.00000 2.86563 R19 2.05451 0.00000 -0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 -0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 0.00000 -0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 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1.79457 0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 0.00000 -0.00000 0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 -0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 0.00000 -0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 0.00000 1.99928 A10 2.15903 0.00000 -0.00000 0.00000 -0.00000 2.15903 A11 2.12487 0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 -0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 0.00000 -0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 -0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 -0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 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0.00000 0.01732 D91 0.00725 -0.00000 0.00000 -0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12512 D93 3.13502 0.00000 0.00000 -0.00000 0.00000 3.13502 D94 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 -0.00000 0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.374083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606800 5.318290 7.278265 2 9 0 -1.117588 7.949362 3.829984 3 9 0 3.886690 9.618561 3.858102 4 8 0 3.104089 5.630775 4.900761 5 1 0 3.259500 5.388349 3.966190 6 7 0 5.281271 7.428695 0.957500 7 7 0 4.376849 6.028872 2.470991 8 7 0 4.959892 7.077845 3.090279 9 7 0 2.045519 7.545530 8.477220 10 7 0 -0.362033 9.394101 15.463735 11 6 0 4.592488 6.285987 1.193343 12 6 0 5.490420 7.901360 2.173738 13 6 0 4.932930 7.176724 4.541285 14 6 0 3.528679 6.933778 5.059555 15 6 0 2.414493 8.012840 4.918580 16 6 0 1.056028 7.523330 4.579217 17 6 0 0.112340 8.380434 4.146392 18 6 0 0.347002 9.811567 4.260659 19 6 0 1.636141 10.187595 4.203189 20 6 0 2.660893 9.352327 4.356308 21 6 0 3.059332 7.586279 6.291722 22 6 0 2.276053 6.926769 7.357079 23 6 0 0.975901 5.536127 8.857410 24 6 0 1.308871 6.770033 9.345531 25 6 0 0.949581 7.317672 10.667250 26 6 0 0.334623 6.521067 11.642176 27 6 0 -0.006390 7.050528 12.876484 28 6 0 0.270980 8.394675 13.152917 29 6 0 0.890078 9.199491 12.190661 30 6 0 1.225445 8.659662 10.957984 31 6 0 -0.079667 8.948459 14.433032 32 1 0 4.240189 5.626615 0.413508 33 1 0 6.002624 8.815466 2.436793 34 1 0 0.824400 6.471844 4.695376 35 1 0 -0.477024 10.448592 4.576515 36 1 0 3.686033 8.378504 6.689134 37 1 0 0.399277 4.753548 9.328239 38 1 0 0.125911 5.475450 11.443470 39 1 0 -0.481450 6.430880 13.628546 40 1 0 1.103152 10.239263 12.412126 41 1 0 1.704698 9.273135 10.204442 42 1 0 5.314107 8.155714 4.821094 43 1 0 5.575871 6.399906 4.964218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122057 0.000000 3 F 5.948760 5.275397 0.000000 4 O 2.827021 4.934061 4.195478 0.000000 5 H 3.702185 5.073090 4.277820 0.977930 0.000000 6 N 7.609705 7.033324 3.892796 4.849943 4.159661 7 N 5.593566 5.976954 3.879459 2.771675 1.973412 8 N 5.646104 6.184049 2.862962 2.969152 2.552048 9 N 2.567210 5.636056 5.387357 4.192602 5.145539 10 N 9.353634 11.747438 12.360937 11.736824 12.702563 11 C 6.846682 6.505664 4.324944 4.048405 3.204885 12 C 6.914546 6.812578 2.890988 4.276305 3.808557 13 C 4.691267 6.140984 2.742977 2.421537 2.515828 14 C 3.350537 4.912337 2.963059 1.379604 1.912134 15 C 3.671659 3.696575 2.422874 2.479938 2.917026 16 C 3.528514 2.338260 3.594808 2.807081 3.128775 17 C 4.628041 1.341141 3.982686 4.132827 4.346224 18 C 5.557209 2.407968 3.567729 5.048789 5.304169 19 C 5.759087 3.568191 2.346882 4.837983 5.071905 20 C 5.091405 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861959 3.276766 2.400160 3.206098 22 C 1.743937 5.000289 4.699227 2.898058 3.851238 23 C 1.714405 5.956628 7.080398 4.493685 5.400065 24 C 2.543601 6.140014 6.698592 4.927138 5.886537 25 C 3.989321 7.170804 7.764355 6.382783 7.345899 26 C 4.702002 8.073369 9.099640 7.342290 8.292087 27 C 6.078083 9.158703 10.152935 8.677726 9.634429 28 C 6.764621 9.436286 10.048126 9.152252 10.117569 29 C 6.301511 8.688755 8.864922 8.413097 9.369146 30 C 4.985031 7.536758 7.642646 7.028044 7.982735 31 C 8.198353 10.700472 11.314158 10.583360 11.548992 32 H 7.358987 6.765592 5.284488 4.628842 3.693246 33 H 7.415751 7.306746 2.672500 4.961340 4.648539 34 H 2.934988 2.589070 4.469952 2.438557 2.763220 35 H 6.161313 2.685848 4.499675 6.011727 6.319824 36 H 3.746358 5.606574 3.097216 3.329707 4.066619 37 H 2.445289 6.537960 8.108810 5.261948 6.110272 38 H 4.423422 8.101340 9.425850 7.190321 8.107817 39 H 6.776777 9.935908 11.167073 9.469449 10.413582 40 H 7.129247 9.155790 9.016911 9.036731 9.975723 41 H 4.920660 7.095871 6.719854 6.584383 7.511642 42 H 5.275680 6.510882 2.259379 3.356463 3.551138 43 H 4.719982 6.963454 3.799548 2.589458 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618922 6.142591 0.000000 10 N 15.688867 14.233523 13.667126 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192207 14.598065 13 C 3.609480 2.431648 1.454621 4.895380 12.339097 14 C 4.488137 2.870350 2.438683 3.775505 11.377073 15 C 4.924409 3.711828 3.270468 3.608107 10.991691 16 C 5.565830 4.207834 4.201850 4.021693 11.134785 17 C 6.147575 5.150033 5.129412 4.815633 11.372547 18 C 6.398120 5.809591 5.488331 5.079298 11.233251 19 C 5.606514 5.273231 4.685769 5.041373 11.463954 20 C 4.703045 4.188589 3.472966 4.541489 11.511507 21 C 5.780637 4.331207 3.757642 2.409539 9.954887 22 C 7.087868 5.393831 5.042955 1.300279 8.874971 23 C 9.193834 7.252281 7.176968 2.307883 7.766438 24 C 9.304453 7.564463 7.249336 1.377683 6.863678 25 C 10.632738 8.976961 8.576165 2.459519 5.388707 26 C 11.809123 10.034563 9.738482 3.740806 4.831560 27 C 13.044714 11.337145 10.974266 4.879435 3.508943 28 C 13.219845 11.685834 11.179294 5.072689 2.596043 29 C 12.190250 10.801961 10.192238 4.226142 3.509797 30 C 10.861615 9.427696 8.851498 2.840423 4.833351 31 C 14.582157 13.094844 12.552067 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574512 16.182822 33 H 2.152160 3.226364 2.129239 7.331996 14.510166 34 H 5.894996 4.214736 4.477261 4.116586 11.220730 35 H 7.441439 6.894000 6.567411 5.477818 10.938772 36 H 6.024828 4.877574 4.033136 2.565615 9.716579 37 H 10.052837 8.029282 8.069306 3.351046 7.730371 38 H 11.846876 9.943949 9.783192 4.094969 5.635285 39 H 13.955643 12.176029 11.877787 5.845013 3.487529 40 H 12.512570 11.281429 10.571936 4.860837 3.489038 41 H 10.084630 8.801812 8.125693 2.466592 5.652096 42 H 3.931538 3.305283 2.069538 4.941988 12.125097 43 H 4.147165 2.791326 2.085828 5.110481 12.428345 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621130 1.516426 0.000000 15 C 4.647912 4.124065 2.680293 1.557453 0.000000 16 C 5.049921 5.058959 3.892550 2.586948 1.483312 17 C 5.760116 5.748445 4.984270 3.820740 2.455872 18 C 6.313659 5.870168 5.296402 4.363825 2.818296 19 C 5.746452 4.919452 4.477552 3.860361 2.418093 20 C 4.810182 3.856830 3.151130 2.664018 1.473462 21 C 5.480402 4.792416 2.596562 1.471149 1.575846 22 C 6.615748 6.176488 3.879455 2.616818 2.673011 23 C 8.507638 8.405157 6.081001 4.784747 4.870116 24 C 8.801966 8.378536 6.031582 4.829487 4.729150 25 C 10.202454 9.648816 7.308515 6.184284 5.972975 26 C 11.285512 10.869165 8.485102 7.328248 7.194301 27 C 12.578951 12.061824 9.689600 8.579903 8.373467 28 C 12.890051 12.166687 9.867998 8.845865 8.517320 29 C 11.964002 11.098965 8.885335 7.933999 7.524303 30 C 10.598091 9.794284 7.557683 6.563156 6.189233 31 C 14.290107 13.506019 11.229952 10.244080 9.880334 32 H 1.080290 3.136232 4.463325 4.878593 5.415063 33 H 3.151653 1.080343 2.873779 4.066944 4.436008 34 H 5.147549 5.493078 4.171405 2.767514 2.225507 35 H 7.380589 6.918968 6.322497 5.350972 3.796151 36 H 5.950127 4.885927 2.759037 2.183465 2.210291 37 H 9.279435 9.328201 7.024295 5.724353 5.842017 38 H 11.210370 10.981390 8.581488 7.379697 7.365470 39 H 13.431311 13.001467 10.604249 9.474262 9.314106 40 H 12.396167 11.381498 9.273428 8.418415 7.926525 41 H 9.922817 8.983632 6.847464 5.938801 5.480190 42 H 4.144538 2.665385 1.087203 2.176636 2.904768 43 H 3.898656 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092064 4.135614 4.650925 4.581429 3.877636 23 C 4.717874 5.570414 6.309122 6.613157 6.136978 24 C 4.832094 5.572802 6.002669 6.183083 5.778283 25 C 6.092436 6.659732 6.901234 7.105766 6.848095 26 C 7.170101 7.726152 8.081728 8.394992 8.155454 27 C 8.378361 8.831606 9.054318 9.368306 9.219875 28 C 8.653547 9.007933 9.004755 9.229077 9.165648 29 C 7.795585 8.123177 7.972108 8.082863 8.033445 30 C 6.481406 6.907587 6.852205 6.937615 6.791349 31 C 10.020902 10.304100 10.217836 10.446490 10.450557 32 H 5.575799 6.209434 6.889941 6.476518 5.649847 33 H 5.543321 6.148774 6.025343 4.906023 3.891005 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385980 4.370387 3.695239 2.727879 37 H 5.536807 6.331523 7.160074 7.571317 7.140293 38 H 7.223359 7.854074 8.393067 8.769651 8.466652 39 H 9.243789 9.698690 9.993632 10.365059 10.216828 40 H 8.290535 8.529907 8.197628 8.226384 8.252843 41 H 5.926698 6.327123 6.120604 6.070912 5.926318 42 H 4.311571 5.250152 5.265744 4.247091 2.947449 43 H 4.673252 5.868688 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307781 7.332217 9.053355 9.470008 10.900780 33 H 5.003434 6.454744 8.788989 8.599173 9.773283 34 H 2.963985 3.065765 4.268612 4.684823 6.032775 35 H 4.862158 5.264428 6.676029 6.282096 6.995350 36 H 1.085500 2.131133 4.486127 3.910821 4.943576 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292938 4.840251 2.722843 2.734354 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199400 7.343633 43 H 3.082647 4.110008 6.087920 6.127004 7.400637 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922099 13.243366 13.627520 12.754999 11.378665 33 H 11.051224 12.174170 12.159939 11.019235 9.770179 34 H 6.964218 8.243520 8.691004 7.976445 6.645874 35 H 8.124517 8.980970 8.850579 7.836098 6.842647 36 H 6.262159 7.326719 7.310494 6.225606 4.935242 37 H 2.912492 4.246261 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602004 9.716915 9.742151 8.658638 7.391382 43 H 8.490022 9.705097 9.958702 9.056258 7.743250 31 32 33 34 35 31 C 0.000000 32 H 15.041371 0.000000 33 H 13.450714 4.167569 0.000000 34 H 10.088256 5.542239 6.116188 0.000000 35 H 9.977936 7.926802 7.016506 4.185971 0.000000 36 H 8.629791 6.874843 4.862092 3.974842 5.106806 37 H 6.624619 9.746141 9.766714 4.959505 7.468622 38 H 4.587105 11.773283 11.261070 6.856929 8.500044 39 H 2.673357 14.056241 13.152368 9.028203 9.903600 40 H 2.673816 13.231944 11.204432 8.591820 7.996097 41 H 4.601125 10.751195 8.889206 6.242753 6.149404 42 H 11.050366 5.193886 2.567921 4.796737 6.233323 43 H 11.319835 4.805308 3.522063 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611044 2.251683 0.000000 39 H 8.325658 4.699123 2.460952 0.000000 40 H 6.548765 6.332366 4.958548 4.300514 0.000000 41 H 4.133211 4.785241 4.295367 4.958039 2.483773 42 H 2.487938 7.486297 8.829330 10.683386 8.927322 43 H 3.234451 6.967947 8.516889 10.571786 9.498274 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120489 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267951 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5481867818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000029 0.000015 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 2270 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3149 470. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000000131 -0.000000761 2 9 -0.000000385 0.000000601 0.000000382 3 9 -0.000000636 0.000001434 0.000000681 4 8 0.000000085 0.000000906 -0.000000783 5 1 0.000000124 0.000001218 -0.000000980 6 7 -0.000000585 0.000002663 -0.000000279 7 7 -0.000000135 0.000002106 -0.000000703 8 7 -0.000000147 0.000001812 -0.000000395 9 7 0.000000149 -0.000000601 -0.000000162 10 7 0.000000365 -0.000003608 0.000000844 11 6 -0.000000257 0.000002558 -0.000000852 12 6 -0.000000445 0.000002346 -0.000000082 13 6 -0.000000125 0.000001323 -0.000000355 14 6 0.000000032 0.000001135 -0.000000339 15 6 -0.000000396 0.000000771 -0.000000064 16 6 -0.000000066 0.000000661 0.000000116 17 6 -0.000000304 0.000000896 0.000000513 18 6 -0.000000679 0.000000449 0.000000954 19 6 -0.000000530 0.000001039 0.000001017 20 6 -0.000000466 0.000000963 0.000000648 21 6 -0.000000058 0.000000309 0.000000085 22 6 0.000000167 -0.000000145 -0.000000328 23 6 0.000000437 -0.000001002 -0.000000621 24 6 0.000000340 -0.000001069 -0.000000243 25 6 0.000000376 -0.000001602 0.000000015 26 6 0.000000509 -0.000002077 -0.000000113 27 6 0.000000603 -0.000002462 -0.000000044 28 6 0.000000372 -0.000002625 0.000000543 29 6 0.000000136 -0.000002312 0.000000845 30 6 0.000000209 -0.000001582 0.000000526 31 6 0.000000537 -0.000003272 0.000000514 32 1 -0.000000287 0.000002808 -0.000000932 33 1 -0.000000570 0.000002292 0.000000108 34 1 -0.000000017 0.000000648 -0.000000296 35 1 -0.000000654 0.000000494 0.000001292 36 1 -0.000000173 0.000000314 0.000000116 37 1 0.000000644 -0.000001226 -0.000000910 38 1 0.000000691 -0.000002056 -0.000000654 39 1 0.000000724 -0.000002940 -0.000000257 40 1 0.000000057 -0.000002249 0.000001069 41 1 0.000000045 -0.000001314 0.000000675 42 1 -0.000000225 0.000001258 -0.000000067 43 1 -0.000000007 0.000001269 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003608 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000073 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.55D-11 DEPred=-8.37D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.05265343D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23456 0.76544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 -0.00000 0.00000 0.00000 2.74883 R13 2.45717 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-0.00105 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.812002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606820 5.318281 7.278273 2 9 0 -1.117584 7.949358 3.829995 3 9 0 3.886694 9.618561 3.858110 4 8 0 3.104094 5.630773 4.900762 5 1 0 3.259500 5.388348 3.966189 6 7 0 5.281254 7.428704 0.957494 7 7 0 4.376837 6.028878 2.470985 8 7 0 4.959888 7.077847 3.090274 9 7 0 2.045526 7.545527 8.477221 10 7 0 -0.362057 9.394111 15.463723 11 6 0 4.592469 6.285997 1.193336 12 6 0 5.490412 7.901364 2.173733 13 6 0 4.932934 7.176722 4.541280 14 6 0 3.528685 6.933776 5.059556 15 6 0 2.414498 8.012838 4.918586 16 6 0 1.056033 7.523327 4.579225 17 6 0 0.112344 8.380431 4.146401 18 6 0 0.347006 9.811563 4.260667 19 6 0 1.636144 10.187593 4.203195 20 6 0 2.660897 9.352326 4.356314 21 6 0 3.059342 7.586275 6.291725 22 6 0 2.276064 6.926764 7.357083 23 6 0 0.975918 5.536120 8.857416 24 6 0 1.308880 6.770029 9.345533 25 6 0 0.949584 7.317671 10.667250 26 6 0 0.334614 6.521071 11.642171 27 6 0 -0.006406 7.050534 12.876477 28 6 0 0.270970 8.394680 13.152910 29 6 0 0.890081 9.199491 12.190659 30 6 0 1.225454 8.659660 10.957985 31 6 0 -0.079684 8.948468 14.433022 32 1 0 4.240163 5.626630 0.413502 33 1 0 6.002620 8.815468 2.436787 34 1 0 0.824405 6.471841 4.695386 35 1 0 -0.477021 10.448588 4.576523 36 1 0 3.686043 8.378500 6.689136 37 1 0 0.399298 4.753539 9.328246 38 1 0 0.125894 5.475455 11.443465 39 1 0 -0.481476 6.430890 13.628535 40 1 0 1.103159 10.239262 12.412125 41 1 0 1.704716 9.273130 10.204446 42 1 0 5.314114 8.155709 4.821091 43 1 0 5.575875 6.399900 4.964207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948760 5.275399 0.000000 4 O 2.827019 4.934060 4.195478 0.000000 5 H 3.702184 5.073085 4.277821 0.977930 0.000000 6 N 7.609704 7.033312 3.892794 4.849942 4.159661 7 N 5.593564 5.976941 3.879456 2.771674 1.973411 8 N 5.646102 6.184043 2.862961 2.969152 2.552048 9 N 2.567210 5.636050 5.387352 4.192602 5.145539 10 N 9.353634 11.747414 12.360927 11.736825 12.702563 11 C 6.846680 6.505648 4.324942 4.048405 3.204885 12 C 6.914545 6.812571 2.890987 4.276305 3.808558 13 C 4.691265 6.140983 2.742976 2.421537 2.515828 14 C 3.350536 4.912336 2.963058 1.379605 1.912134 15 C 3.671662 3.696574 2.422874 2.479938 2.917025 16 C 3.528520 2.338260 3.594809 2.807080 3.128772 17 C 4.628049 1.341141 3.982687 4.132825 4.346220 18 C 5.557217 2.407968 3.567730 5.048788 5.304165 19 C 5.759093 3.568192 2.346882 4.837983 5.071904 20 C 5.091408 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861960 3.276764 2.400160 3.206098 22 C 1.743937 5.000289 4.699224 2.898058 3.851238 23 C 1.714405 5.956629 7.080395 4.493685 5.400064 24 C 2.543601 6.140009 6.698587 4.927138 5.886536 25 C 3.989321 7.170793 7.764348 6.382783 7.345898 26 C 4.702002 8.073350 9.099633 7.342292 8.292088 27 C 6.078083 9.158681 10.152927 8.677728 9.634430 28 C 6.764621 9.436267 10.048117 9.152253 10.117569 29 C 6.301511 8.688743 8.864913 8.413097 9.369145 30 C 4.985031 7.536749 7.642638 7.028043 7.982734 31 C 8.198353 10.700450 11.314148 10.583361 11.548992 32 H 7.358985 6.765571 5.284485 4.628841 3.693245 33 H 7.415750 7.306743 2.672501 4.961341 4.648540 34 H 2.934992 2.589069 4.469954 2.438556 2.763218 35 H 6.161323 2.685847 4.499675 6.011727 6.319820 36 H 3.746357 5.606575 3.097211 3.329707 4.066619 37 H 2.445288 6.537963 8.108808 5.261947 6.110270 38 H 4.423423 8.101318 9.425844 7.190324 8.107819 39 H 6.776777 9.935882 11.167065 9.469452 10.413584 40 H 7.129247 9.155780 9.016901 9.036730 9.975721 41 H 4.920661 7.095870 6.719846 6.584382 7.511640 42 H 5.275678 6.510883 2.259379 3.356463 3.551138 43 H 4.719978 6.963451 3.799547 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688864 14.233522 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431648 1.454621 4.895383 12.339104 14 C 4.488136 2.870348 2.438682 3.775505 11.377074 15 C 4.924403 3.711822 3.270465 3.608103 10.991683 16 C 5.565822 4.207825 4.201846 4.021687 11.134770 17 C 6.147564 5.150022 5.129407 4.815627 11.372527 18 C 6.398107 5.809579 5.488325 5.079294 11.233232 19 C 5.606503 5.273221 4.685764 5.041369 11.463939 20 C 4.703038 4.188582 3.472963 4.541484 11.511495 21 C 5.780635 4.331204 3.757641 2.409539 9.954887 22 C 7.087866 5.393829 5.042955 1.300279 8.874970 23 C 9.193832 7.252279 7.176968 2.307883 7.766438 24 C 9.304451 7.564461 7.249337 1.377683 6.863678 25 C 10.632735 8.976960 8.576166 2.459519 5.388706 26 C 11.809122 10.034564 9.738486 3.740807 4.831560 27 C 13.044712 11.337145 10.974270 4.879436 3.508943 28 C 13.219842 11.685833 11.179296 5.072689 2.596043 29 C 12.190245 10.801959 10.192238 4.226141 3.509797 30 C 10.861610 9.427693 8.851497 2.840422 4.833351 31 C 14.582153 13.094843 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182815 33 H 2.152160 3.226364 2.129239 7.331997 14.510169 34 H 5.894991 4.214730 4.477259 4.116578 11.220714 35 H 7.441425 6.893988 6.567406 5.477815 10.938750 36 H 6.024826 4.877573 4.033136 2.565617 9.716582 37 H 10.052835 8.029280 8.069306 3.351046 7.730372 38 H 11.846877 9.943952 9.783197 4.094970 5.635285 39 H 13.955642 12.176031 11.877792 5.845014 3.487529 40 H 12.512565 11.281425 10.571935 4.860836 3.489038 41 H 10.084624 8.801807 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125106 43 H 4.147166 2.791326 2.085828 5.110488 12.428361 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124063 2.680293 1.557454 0.000000 16 C 5.049912 5.058955 3.892549 2.586948 1.483311 17 C 5.760101 5.748438 4.984269 3.820740 2.455872 18 C 6.313643 5.870160 5.296402 4.363825 2.818296 19 C 5.746439 4.919446 4.477552 3.860362 2.418094 20 C 4.810174 3.856826 3.151130 2.664018 1.473462 21 C 5.480399 4.792415 2.596563 1.471149 1.575846 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801963 8.378535 6.031585 4.829488 4.729147 25 C 10.202451 9.648816 7.308519 6.184284 5.972970 26 C 11.285510 10.869167 8.485109 7.328249 7.194296 27 C 12.578948 12.061826 9.689608 8.579904 8.373460 28 C 12.890047 12.166687 9.868004 8.845865 8.517313 29 C 11.963997 11.098964 8.885339 7.933998 7.524297 30 C 10.598086 9.794282 7.557686 6.563156 6.189228 31 C 14.290103 13.506020 11.229959 10.244080 9.880326 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873779 4.066944 4.436007 34 H 5.147542 5.493076 4.171404 2.767514 2.225507 35 H 7.380572 6.918960 6.322497 5.350973 3.796152 36 H 5.950125 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328200 7.024295 5.724353 5.842018 38 H 11.210370 10.981394 8.581497 7.379700 7.365464 39 H 13.431309 13.001470 10.604258 9.474264 9.314099 40 H 12.396161 11.381495 9.273431 8.418413 7.926519 41 H 9.922811 8.983629 6.847464 5.938799 5.480186 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730669 4.053871 3.626886 2.650190 22 C 3.092064 4.135615 4.650927 4.581430 3.877635 23 C 4.717873 5.570415 6.309124 6.613158 6.136978 24 C 4.832089 5.572797 6.002666 6.183080 5.778280 25 C 6.092428 6.659722 6.901225 7.105760 6.848089 26 C 7.170089 7.726137 8.081714 8.394982 8.155447 27 C 8.378347 8.831588 9.054301 9.368293 9.219866 28 C 8.653535 9.007917 9.004739 9.229065 9.165639 29 C 7.795575 8.123166 7.972098 8.082854 8.033437 30 C 6.481399 6.907580 6.852198 6.937610 6.791343 31 C 10.020888 10.304083 10.217818 10.446476 10.450547 32 H 5.575786 6.209416 6.889922 6.476502 5.649837 33 H 5.543319 6.148771 6.025340 4.906021 3.891005 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385981 4.370389 3.695241 2.727878 37 H 5.536807 6.331525 7.160078 7.571320 7.140293 38 H 7.223346 7.854057 8.393051 8.769640 8.466644 39 H 9.243774 9.698670 9.993612 10.365045 10.216818 40 H 8.290527 8.529898 8.197619 8.226376 8.252835 41 H 5.926695 6.327122 6.120604 6.070910 5.926314 42 H 4.311573 5.250154 5.265747 4.247094 2.947452 43 H 4.673250 5.868686 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470004 10.900775 33 H 5.003434 6.454744 8.788989 8.599174 9.773284 34 H 2.963984 3.065762 4.268609 4.684816 6.032765 35 H 4.862162 5.264431 6.676033 6.282093 6.995341 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471004 3.733543 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199403 7.343638 43 H 3.082649 4.110010 6.087922 6.127010 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922095 13.243361 13.627514 12.754992 11.378658 33 H 11.051228 12.174174 12.159941 11.019235 9.770179 34 H 6.964204 8.243505 8.690991 7.976434 6.645866 35 H 8.124501 8.980951 8.850562 7.836088 6.842641 36 H 6.262163 7.326723 7.310497 6.225608 4.935243 37 H 2.912491 4.246260 5.282275 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716923 9.742158 8.658643 7.391386 43 H 8.490035 9.705112 9.958716 9.056267 7.743258 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088241 5.542230 6.116188 0.000000 35 H 9.977916 7.926781 7.016502 4.185971 0.000000 36 H 8.629794 6.874840 4.862092 3.974841 5.106809 37 H 6.624620 9.746138 9.766714 4.959504 7.468628 38 H 4.587105 11.773281 11.261076 6.856914 8.500026 39 H 2.673357 14.056237 13.152373 9.028186 9.903577 40 H 2.673816 13.231936 11.204431 8.591811 7.996089 41 H 4.601125 10.751188 8.889204 6.242748 6.149406 42 H 11.050374 5.193886 2.567922 4.796738 6.233326 43 H 11.319850 4.805309 3.522063 4.759611 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611049 2.251680 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548766 6.332368 4.958548 4.300514 0.000000 41 H 4.133210 4.785243 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829339 10.683396 8.927325 43 H 3.234455 6.967947 8.516904 10.571803 9.498282 41 42 43 41 H 0.000000 42 H 6.576998 0.000000 43 H 7.120493 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487148836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000023 -0.000013 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2460 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000396 -0.000000199 -0.000000812 2 9 -0.000000339 0.000000622 0.000000395 3 9 -0.000000606 0.000001420 0.000000622 4 8 0.000000129 0.000000899 -0.000000792 5 1 0.000000118 0.000001259 -0.000000946 6 7 -0.000000458 0.000002668 -0.000000286 7 7 -0.000000139 0.000002051 -0.000000752 8 7 -0.000000263 0.000001885 -0.000000418 9 7 0.000000164 -0.000000629 -0.000000033 10 7 0.000000446 -0.000003639 0.000000878 11 6 -0.000000195 0.000002538 -0.000000741 12 6 -0.000000497 0.000002345 -0.000000174 13 6 -0.000000164 0.000001307 -0.000000376 14 6 -0.000000020 0.000001009 -0.000000363 15 6 -0.000000272 0.000000763 0.000000106 16 6 -0.000000169 0.000000715 0.000000051 17 6 -0.000000330 0.000000744 0.000000492 18 6 -0.000000587 0.000000681 0.000000977 19 6 -0.000000634 0.000000897 0.000001041 20 6 -0.000000488 0.000001062 0.000000619 21 6 -0.000000058 0.000000369 -0.000000030 22 6 0.000000155 -0.000000137 -0.000000268 23 6 0.000000453 -0.000000929 -0.000000653 24 6 0.000000364 -0.000001060 -0.000000239 25 6 0.000000350 -0.000001603 0.000000006 26 6 0.000000585 -0.000002076 -0.000000228 27 6 0.000000616 -0.000002626 -0.000000022 28 6 0.000000413 -0.000002670 0.000000460 29 6 0.000000185 -0.000002183 0.000000690 30 6 0.000000143 -0.000001663 0.000000462 31 6 0.000000401 -0.000003154 0.000000741 32 1 -0.000000226 0.000002774 -0.000000913 33 1 -0.000000580 0.000002301 0.000000130 34 1 -0.000000012 0.000000607 -0.000000317 35 1 -0.000000650 0.000000463 0.000001320 36 1 -0.000000159 0.000000324 0.000000152 37 1 0.000000650 -0.000001197 -0.000000923 38 1 0.000000734 -0.000002037 -0.000000618 39 1 0.000000771 -0.000002954 -0.000000201 40 1 0.000000024 -0.000002224 0.000001085 41 1 -0.000000012 -0.000001304 0.000000668 42 1 -0.000000251 0.000001299 -0.000000056 43 1 0.000000012 0.000001286 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000039 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 4.77D-11 DEPred=-1.81D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.64782104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63195 0.36805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74883 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 -0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 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0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 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 0.000005 0.000004 NO Predicted change in Energy=-3.837336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606812 5.318284 7.278270 2 9 0 -1.117585 7.949360 3.829987 3 9 0 3.886694 9.618562 3.858110 4 8 0 3.104092 5.630774 4.900762 5 1 0 3.259500 5.388348 3.966189 6 7 0 5.281259 7.428701 0.957497 7 7 0 4.376842 6.028875 2.470988 8 7 0 4.959890 7.077846 3.090277 9 7 0 2.045523 7.545528 8.477221 10 7 0 -0.362049 9.394107 15.463727 11 6 0 4.592476 6.285993 1.193339 12 6 0 5.490414 7.901363 2.173735 13 6 0 4.932932 7.176722 4.541283 14 6 0 3.528683 6.933777 5.059556 15 6 0 2.414496 8.012839 4.918584 16 6 0 1.056031 7.523329 4.579221 17 6 0 0.112343 8.380432 4.146395 18 6 0 0.347005 9.811565 4.260661 19 6 0 1.636143 10.187594 4.203192 20 6 0 2.660895 9.352327 4.356312 21 6 0 3.059337 7.586277 6.291724 22 6 0 2.276059 6.926766 7.357081 23 6 0 0.975912 5.536122 8.857414 24 6 0 1.308876 6.770030 9.345532 25 6 0 0.949583 7.317671 10.667251 26 6 0 0.334618 6.521069 11.642173 27 6 0 -0.006399 7.050532 12.876480 28 6 0 0.270975 8.394678 13.152913 29 6 0 0.890080 9.199491 12.190660 30 6 0 1.225451 8.659660 10.957985 31 6 0 -0.079677 8.948464 14.433026 32 1 0 4.240172 5.626624 0.413505 33 1 0 6.002620 8.815468 2.436790 34 1 0 0.824403 6.471843 4.695381 35 1 0 -0.477022 10.448590 4.576516 36 1 0 3.686039 8.378502 6.689135 37 1 0 0.399291 4.753541 9.328244 38 1 0 0.125901 5.475453 11.443467 39 1 0 -0.481465 6.430885 13.628539 40 1 0 1.103156 10.239262 12.412126 41 1 0 1.704709 9.273132 10.204444 42 1 0 5.314112 8.155711 4.821093 43 1 0 5.575872 6.399902 4.964212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122065 0.000000 3 F 5.948760 5.275399 0.000000 4 O 2.827020 4.934060 4.195478 0.000000 5 H 3.702184 5.073086 4.277822 0.977930 0.000000 6 N 7.609704 7.033313 3.892796 4.849942 4.159661 7 N 5.593564 5.976944 3.879459 2.771674 1.973411 8 N 5.646103 6.184044 2.862962 2.969151 2.552048 9 N 2.567210 5.636054 5.387352 4.192602 5.145539 10 N 9.353633 11.747427 12.360928 11.736824 12.702563 11 C 6.846680 6.505651 4.324945 4.048405 3.204885 12 C 6.914545 6.812571 2.890988 4.276304 3.808557 13 C 4.691265 6.140983 2.742976 2.421537 2.515828 14 C 3.350536 4.912337 2.963058 1.379605 1.912135 15 C 3.671662 3.696575 2.422874 2.479938 2.917026 16 C 3.528519 2.338260 3.594809 2.807080 3.128774 17 C 4.628048 1.341141 3.982687 4.132826 4.346221 18 C 5.557216 2.407968 3.567730 5.048788 5.304167 19 C 5.759092 3.568192 2.346882 4.837983 5.071905 20 C 5.091407 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861960 3.276763 2.400160 3.206098 22 C 1.743937 5.000291 4.699224 2.898057 3.851238 23 C 1.714405 5.956632 7.080396 4.493685 5.400064 24 C 2.543601 6.140014 6.698588 4.927138 5.886536 25 C 3.989321 7.170801 7.764349 6.382783 7.345898 26 C 4.702002 8.073361 9.099634 7.342291 8.292088 27 C 6.078083 9.158693 10.152928 8.677727 9.634430 28 C 6.764621 9.436279 10.048118 9.152252 10.117569 29 C 6.301511 8.688751 8.864914 8.413097 9.369145 30 C 4.985031 7.536756 7.642639 7.028043 7.982734 31 C 8.198353 10.700462 11.314150 10.583360 11.548991 32 H 7.358985 6.765575 5.284488 4.628841 3.693245 33 H 7.415750 7.306740 2.672500 4.961340 4.648539 34 H 2.934992 2.589069 4.469954 2.438556 2.763219 35 H 6.161321 2.685848 4.499675 6.011727 6.319822 36 H 3.746357 5.606576 3.097211 3.329707 4.066619 37 H 2.445289 6.537966 8.108808 5.261947 6.110271 38 H 4.423423 8.101331 9.425845 7.190323 8.107818 39 H 6.776777 9.935897 11.167067 9.469451 10.413583 40 H 7.129247 9.155787 9.016903 9.036730 9.975722 41 H 4.920660 7.095874 6.719847 6.584382 7.511641 42 H 5.275678 6.510883 2.259378 3.356463 3.551138 43 H 4.719979 6.963451 3.799547 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618921 6.142591 0.000000 10 N 15.688865 14.233522 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192206 14.598065 13 C 3.609480 2.431647 1.454621 4.895382 12.339101 14 C 4.488136 2.870349 2.438682 3.775505 11.377073 15 C 4.924404 3.711824 3.270466 3.608104 10.991686 16 C 5.565823 4.207828 4.201847 4.021690 11.134777 17 C 6.147565 5.150025 5.129408 4.815631 11.372537 18 C 6.398109 5.809583 5.488326 5.079297 11.233242 19 C 5.606505 5.273225 4.685766 5.041372 11.463946 20 C 4.703040 4.188585 3.472964 4.541486 11.511499 21 C 5.780635 4.331205 3.757641 2.409539 9.954887 22 C 7.087866 5.393830 5.042955 1.300279 8.874970 23 C 9.193833 7.252280 7.176968 2.307883 7.766438 24 C 9.304451 7.564462 7.249336 1.377683 6.863678 25 C 10.632735 8.976960 8.576165 2.459519 5.388706 26 C 11.809122 10.034563 9.738484 3.740807 4.831560 27 C 13.044712 11.337145 10.974268 4.879436 3.508943 28 C 13.219843 11.685833 11.179294 5.072689 2.596043 29 C 12.190246 10.801960 10.192237 4.226142 3.509796 30 C 10.861611 9.427694 8.851497 2.840422 4.833351 31 C 14.582154 13.094843 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182817 33 H 2.152160 3.226364 2.129239 7.331996 14.510167 34 H 5.894991 4.214732 4.477259 4.116581 11.220721 35 H 7.441427 6.893992 6.567407 5.477819 10.938762 36 H 6.024826 4.877573 4.033136 2.565616 9.716580 37 H 10.052835 8.029281 8.069306 3.351046 7.730372 38 H 11.846876 9.943951 9.783195 4.094970 5.635285 39 H 13.955642 12.176030 11.877789 5.845013 3.487529 40 H 12.512566 11.281427 10.571935 4.860837 3.489038 41 H 10.084626 8.801809 8.125691 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125102 43 H 4.147166 2.791326 2.085828 5.110485 12.428355 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647907 4.124063 2.680293 1.557454 0.000000 16 C 5.049914 5.058954 3.892549 2.586948 1.483311 17 C 5.760104 5.748438 4.984269 3.820740 2.455872 18 C 6.313647 5.870161 5.296402 4.363825 2.818296 19 C 5.746443 4.919446 4.477552 3.860362 2.418094 20 C 4.810177 3.856827 3.151130 2.664018 1.473462 21 C 5.480399 4.792415 2.596563 1.471149 1.575846 22 C 6.615745 6.176487 3.879455 2.616818 2.673011 23 C 8.507636 8.405156 6.081001 4.784747 4.870116 24 C 8.801964 8.378535 6.031583 4.829487 4.729148 25 C 10.202452 9.648816 7.308517 6.184284 5.972972 26 C 11.285510 10.869166 8.485106 7.328249 7.194298 27 C 12.578949 12.061825 9.689605 8.579903 8.373463 28 C 12.890048 12.166686 9.868001 8.845865 8.517316 29 C 11.963999 11.098964 8.885338 7.933998 7.524300 30 C 10.598087 9.794282 7.557684 6.563156 6.189230 31 C 14.290104 13.506019 11.229956 10.244080 9.880329 32 H 1.080290 3.136232 4.463325 4.878592 5.415058 33 H 3.151653 1.080343 2.873779 4.066943 4.436006 34 H 5.147544 5.493076 4.171404 2.767514 2.225507 35 H 7.380577 6.918961 6.322497 5.350973 3.796152 36 H 5.950126 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842018 38 H 11.210370 10.981392 8.581493 7.379699 7.365467 39 H 13.431309 13.001468 10.604254 9.474263 9.314102 40 H 12.396163 11.381495 9.273430 8.418414 7.926521 41 H 9.922813 8.983630 6.847464 5.938799 5.480188 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730669 4.053871 3.626886 2.650190 22 C 3.092064 4.135616 4.650928 4.581431 3.877635 23 C 4.717875 5.570417 6.309126 6.613160 6.136978 24 C 4.832092 5.572802 6.002670 6.183083 5.778281 25 C 6.092432 6.659729 6.901231 7.105764 6.848092 26 C 7.170095 7.726146 8.081723 8.394988 8.155450 27 C 8.378354 8.831598 9.054311 9.368300 9.219869 28 C 8.653541 9.007926 9.004749 9.229071 9.165643 29 C 7.795580 8.123173 7.972105 8.082859 8.033440 30 C 6.481403 6.907585 6.852204 6.937613 6.791345 31 C 10.020894 10.304092 10.217828 10.446482 10.450551 32 H 5.575790 6.209420 6.889927 6.476507 5.649841 33 H 5.543318 6.148769 6.025338 4.906019 3.891003 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385981 4.370389 3.695240 2.727878 37 H 5.536809 6.331527 7.160079 7.571321 7.140293 38 H 7.223352 7.854066 8.393060 8.769646 8.466647 39 H 9.243782 9.698681 9.993623 10.365052 10.216822 40 H 8.290532 8.529904 8.197626 8.226381 8.252838 41 H 5.926697 6.327125 6.120607 6.070912 5.926316 42 H 4.311573 5.250154 5.265747 4.247094 2.947451 43 H 4.673250 5.868686 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332214 9.053352 9.470005 10.900776 33 H 5.003433 6.454743 8.788988 8.599173 9.773283 34 H 2.963984 3.065763 4.268611 4.684820 6.032770 35 H 4.862161 5.264432 6.676035 6.282098 6.995349 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751549 4.143827 6.478743 6.199402 7.343636 43 H 3.082649 4.110009 6.087920 6.127007 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243362 13.627515 12.754994 11.378660 33 H 11.051226 12.174171 12.159939 11.019234 9.770178 34 H 6.964211 8.243512 8.690997 7.976439 6.645870 35 H 8.124512 8.980963 8.850573 7.836097 6.842648 36 H 6.262161 7.326721 7.310496 6.225607 4.935242 37 H 2.912491 4.246260 5.282275 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716920 9.742155 8.658641 7.391384 43 H 8.490029 9.705105 9.958710 9.056263 7.743255 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450714 4.167569 0.000000 34 H 10.088248 5.542232 6.116187 0.000000 35 H 9.977928 7.926786 7.016501 4.185971 0.000000 36 H 8.629792 6.874841 4.862091 3.974841 5.106809 37 H 6.624620 9.746139 9.766713 4.959506 7.468629 38 H 4.587105 11.773281 11.261073 6.856921 8.500037 39 H 2.673357 14.056238 13.152371 9.028194 9.903590 40 H 2.673816 13.231938 11.204430 8.591815 7.996096 41 H 4.601125 10.751190 8.889204 6.242751 6.149409 42 H 11.050370 5.193886 2.567922 4.796738 6.233326 43 H 11.319844 4.805308 3.522064 4.759612 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611047 2.251681 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548765 6.332368 4.958548 4.300514 0.000000 41 H 4.133210 4.785242 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829335 10.683392 8.927324 43 H 3.234454 6.967946 8.516898 10.571796 9.498279 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120491 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267954 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484913062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000009 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000000251 -0.000000811 2 9 -0.000000342 0.000000628 0.000000431 3 9 -0.000000594 0.000001421 0.000000601 4 8 0.000000092 0.000000889 -0.000000800 5 1 0.000000115 0.000001282 -0.000000946 6 7 -0.000000520 0.000002701 -0.000000279 7 7 -0.000000198 0.000002036 -0.000000763 8 7 -0.000000174 0.000001858 -0.000000417 9 7 0.000000124 -0.000000639 0.000000032 10 7 0.000000403 -0.000003627 0.000000837 11 6 -0.000000265 0.000002578 -0.000000763 12 6 -0.000000422 0.000002339 -0.000000174 13 6 -0.000000123 0.000001321 -0.000000366 14 6 -0.000000017 0.000001026 -0.000000374 15 6 -0.000000289 0.000000703 0.000000058 16 6 -0.000000167 0.000000688 0.000000057 17 6 -0.000000332 0.000000746 0.000000465 18 6 -0.000000589 0.000000658 0.000001018 19 6 -0.000000648 0.000000951 0.000001027 20 6 -0.000000465 0.000001057 0.000000615 21 6 -0.000000065 0.000000368 0.000000005 22 6 0.000000151 -0.000000147 -0.000000257 23 6 0.000000497 -0.000000897 -0.000000627 24 6 0.000000327 -0.000001014 -0.000000252 25 6 0.000000375 -0.000001616 0.000000008 26 6 0.000000573 -0.000002045 -0.000000293 27 6 0.000000552 -0.000002740 -0.000000094 28 6 0.000000400 -0.000002683 0.000000375 29 6 0.000000257 -0.000002128 0.000000602 30 6 0.000000206 -0.000001725 0.000000461 31 6 0.000000389 -0.000003081 0.000000965 32 1 -0.000000243 0.000002784 -0.000000910 33 1 -0.000000564 0.000002285 0.000000130 34 1 -0.000000006 0.000000612 -0.000000310 35 1 -0.000000652 0.000000468 0.000001314 36 1 -0.000000148 0.000000341 0.000000156 37 1 0.000000658 -0.000001198 -0.000000927 38 1 0.000000706 -0.000002022 -0.000000620 39 1 0.000000719 -0.000002951 -0.000000189 40 1 0.000000048 -0.000002213 0.000001110 41 1 0.000000015 -0.000001318 0.000000699 42 1 -0.000000245 0.000001282 -0.000000056 43 1 0.000000017 0.000001272 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000049 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -2.27D-11 DEPred=-3.84D-12 R= 5.93D+00 Trust test= 5.93D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.37146953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43445 0.56555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 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0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.592954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606816 5.318283 7.278270 2 9 0 -1.117590 7.949364 3.830004 3 9 0 3.886689 9.618560 3.858099 4 8 0 3.104093 5.630774 4.900760 5 1 0 3.259500 5.388349 3.966188 6 7 0 5.281264 7.428697 0.957494 7 7 0 4.376841 6.028875 2.470986 8 7 0 4.959890 7.077846 3.090274 9 7 0 2.045525 7.545528 8.477220 10 7 0 -0.362056 9.394110 15.463723 11 6 0 4.592478 6.285991 1.193337 12 6 0 5.490418 7.901360 2.173733 13 6 0 4.932933 7.176724 4.541280 14 6 0 3.528683 6.933777 5.059554 15 6 0 2.414496 8.012838 4.918583 16 6 0 1.056030 7.523329 4.579224 17 6 0 0.112340 8.380435 4.146407 18 6 0 0.347003 9.811567 4.260677 19 6 0 1.636142 10.187594 4.203201 20 6 0 2.660894 9.352326 4.356312 21 6 0 3.059339 7.586276 6.291723 22 6 0 2.276062 6.926766 7.357080 23 6 0 0.975915 5.536121 8.857413 24 6 0 1.308878 6.770030 9.345531 25 6 0 0.949583 7.317671 10.667249 26 6 0 0.334617 6.521069 11.642171 27 6 0 -0.006402 7.050533 12.876477 28 6 0 0.270971 8.394679 13.152910 29 6 0 0.890078 9.199492 12.190657 30 6 0 1.225451 8.659661 10.957983 31 6 0 -0.079683 8.948466 14.433022 32 1 0 4.240175 5.626621 0.413503 33 1 0 6.002626 8.815464 2.436787 34 1 0 0.824403 6.471843 4.695381 35 1 0 -0.477021 10.448591 4.576541 36 1 0 3.686041 8.378502 6.689134 37 1 0 0.399294 4.753540 9.328244 38 1 0 0.125901 5.475453 11.443466 39 1 0 -0.481468 6.430887 13.628536 40 1 0 1.103154 10.239263 12.412122 41 1 0 1.704710 9.273132 10.204443 42 1 0 5.314111 8.155713 4.821089 43 1 0 5.575874 6.399904 4.964210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122061 0.000000 3 F 5.948762 5.275396 0.000000 4 O 2.827020 4.934063 4.195478 0.000000 5 H 3.702184 5.073092 4.277819 0.977930 0.000000 6 N 7.609705 7.033330 3.892795 4.849943 4.159661 7 N 5.593564 5.976954 3.879455 2.771674 1.973411 8 N 5.646103 6.184053 2.862961 2.969152 2.552048 9 N 2.567210 5.636044 5.387358 4.192602 5.145539 10 N 9.353634 11.747406 12.360935 11.736825 12.702563 11 C 6.846681 6.505666 4.324941 4.048405 3.204885 12 C 6.914546 6.812584 2.890989 4.276305 3.808558 13 C 4.691265 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963060 1.379605 1.912134 15 C 3.671661 3.696575 2.422874 2.479938 2.917025 16 C 3.528518 2.338260 3.594808 2.807082 3.128775 17 C 4.628044 1.341141 3.982685 4.132828 4.346225 18 C 5.557211 2.407968 3.567729 5.048789 5.304170 19 C 5.759089 3.568191 2.346883 4.837983 5.071906 20 C 5.091407 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276768 2.400160 3.206098 22 C 1.743937 5.000285 4.699228 2.898058 3.851238 23 C 1.714405 5.956622 7.080399 4.493685 5.400064 24 C 2.543601 6.140002 6.698593 4.927138 5.886536 25 C 3.989321 7.170785 7.764354 6.382783 7.345898 26 C 4.702002 8.073344 9.099639 7.342291 8.292088 27 C 6.078083 9.158675 10.152934 8.677728 9.634430 28 C 6.764621 9.436259 10.048124 9.152252 10.117569 29 C 6.301511 8.688733 8.864921 8.413097 9.369145 30 C 4.985031 7.536740 7.642645 7.028043 7.982734 31 C 8.198353 10.700442 11.314156 10.583361 11.548992 32 H 7.358986 6.765593 5.284484 4.628842 3.693245 33 H 7.415752 7.306754 2.672505 4.961341 4.648540 34 H 2.934993 2.589070 4.469951 2.438557 2.763219 35 H 6.161313 2.685849 4.499675 6.011727 6.319824 36 H 3.746357 5.606572 3.097219 3.329707 4.066619 37 H 2.445289 6.537956 8.108811 5.261947 6.110271 38 H 4.423423 8.101315 9.425850 7.190323 8.107818 39 H 6.776777 9.935878 11.167072 9.469451 10.413583 40 H 7.129247 9.155769 9.016909 9.036730 9.975721 41 H 4.920660 7.095859 6.719853 6.584382 7.511640 42 H 5.275678 6.510883 2.259381 3.356463 3.551139 43 H 4.719979 6.963455 3.799549 2.589457 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618921 6.142592 0.000000 10 N 15.688868 14.233522 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192208 14.598068 13 C 3.609480 2.431648 1.454621 4.895382 12.339103 14 C 4.488137 2.870349 2.438682 3.775505 11.377074 15 C 4.924409 3.711824 3.270467 3.608104 10.991685 16 C 5.565831 4.207831 4.201851 4.021687 11.134770 17 C 6.147580 5.150033 5.129415 4.815622 11.372521 18 C 6.398126 5.809591 5.488333 5.079285 11.233222 19 C 5.606518 5.273230 4.685771 5.041364 11.463933 20 C 4.703047 4.188586 3.472966 4.541485 11.511497 21 C 5.780638 4.331205 3.757642 2.409539 9.954888 22 C 7.087868 5.393830 5.042955 1.300279 8.874971 23 C 9.193834 7.252280 7.176968 2.307883 7.766438 24 C 9.304454 7.564462 7.249337 1.377683 6.863679 25 C 10.632738 8.976960 8.576166 2.459519 5.388707 26 C 11.809124 10.034564 9.738485 3.740807 4.831560 27 C 13.044714 11.337145 10.974269 4.879436 3.508943 28 C 13.219846 11.685833 11.179296 5.072689 2.596043 29 C 12.190249 10.801960 10.192239 4.226142 3.509797 30 C 10.861614 9.427694 8.851498 2.840422 4.833351 31 C 14.582157 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182818 33 H 2.152160 3.226364 2.129239 7.331999 14.510171 34 H 5.894996 4.214733 4.477261 4.116581 11.220718 35 H 7.441445 6.894000 6.567414 5.477802 10.938733 36 H 6.024829 4.877573 4.033137 2.565617 9.716581 37 H 10.052837 8.029280 8.069306 3.351046 7.730371 38 H 11.846878 9.943951 9.783196 4.094970 5.635285 39 H 13.955644 12.176030 11.877791 5.845013 3.487529 40 H 12.512569 11.281427 10.571936 4.860837 3.489038 41 H 10.084628 8.801809 8.125692 2.466591 5.652096 42 H 3.931538 3.305283 2.069538 4.941991 12.125104 43 H 4.147165 2.791327 2.085828 5.110485 12.428356 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647909 4.124067 2.680292 1.557453 0.000000 16 C 5.049920 5.058961 3.892550 2.586948 1.483312 17 C 5.760117 5.748450 4.984271 3.820740 2.455872 18 C 6.313661 5.870174 5.296403 4.363825 2.818296 19 C 5.746453 4.919457 4.477552 3.860361 2.418093 20 C 4.810181 3.856833 3.151130 2.664018 1.473462 21 C 5.480401 4.792418 2.596562 1.471149 1.575846 22 C 6.615747 6.176489 3.879455 2.616818 2.673011 23 C 8.507637 8.405158 6.081001 4.784747 4.870116 24 C 8.801965 8.378537 6.031584 4.829488 4.729148 25 C 10.202453 9.648818 7.308518 6.184284 5.972971 26 C 11.285511 10.869168 8.485107 7.328249 7.194297 27 C 12.578950 12.061828 9.689606 8.579904 8.373462 28 C 12.890049 12.166689 9.868002 8.845865 8.517314 29 C 11.964000 11.098966 8.885338 7.933999 7.524298 30 C 10.598089 9.794285 7.557685 6.563156 6.189229 31 C 14.290106 13.506022 11.229958 10.244080 9.880328 32 H 1.080290 3.136232 4.463325 4.878592 5.415060 33 H 3.151653 1.080343 2.873779 4.066945 4.436011 34 H 5.147547 5.493080 4.171405 2.767515 2.225507 35 H 7.380592 6.918974 6.322497 5.350971 3.796151 36 H 5.950127 4.885928 2.759037 2.183466 2.210291 37 H 9.279434 9.328201 7.024295 5.724353 5.842018 38 H 11.210371 10.981394 8.581494 7.379699 7.365466 39 H 13.431310 13.001471 10.604256 9.474264 9.314101 40 H 12.396164 11.381498 9.273431 8.418414 7.926520 41 H 9.922814 8.983632 6.847464 5.938799 5.480187 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898657 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092063 4.135610 4.650920 4.581425 3.877635 23 C 4.717872 5.570409 6.309116 6.613153 6.136977 24 C 4.832089 5.572791 6.002657 6.183075 5.778280 25 C 6.092428 6.659716 6.901216 7.105754 6.848090 26 C 7.170090 7.726133 8.081706 8.394978 8.155448 27 C 8.378348 8.831584 9.054293 9.368289 9.219867 28 C 8.653535 9.007911 9.004730 9.229059 9.165640 29 C 7.795575 8.123158 7.972086 8.082847 8.033438 30 C 6.481398 6.907572 6.852186 6.937602 6.791343 31 C 10.020888 10.304076 10.217808 10.446470 10.450548 32 H 5.575796 6.209434 6.889942 6.476517 5.649845 33 H 5.543325 6.148781 6.025351 4.906031 3.891011 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370383 3.695236 2.727878 37 H 5.536806 6.331519 7.160069 7.571314 7.140292 38 H 7.223347 7.854054 8.393046 8.769637 8.466646 39 H 9.243776 9.698666 9.993605 10.365041 10.216820 40 H 8.290526 8.529889 8.197606 8.226368 8.252836 41 H 5.926692 6.327112 6.120590 6.070902 5.926314 42 H 4.311572 5.250153 5.265745 4.247091 2.947449 43 H 4.673252 5.868688 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421893 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332215 9.053353 9.470006 10.900777 33 H 5.003436 6.454746 8.788991 8.599175 9.773286 34 H 2.963985 3.065764 4.268611 4.684819 6.032769 35 H 4.862154 5.264420 6.676021 6.282080 6.995326 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292939 4.840252 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751548 4.143827 6.478744 6.199402 7.343637 43 H 3.082647 4.110008 6.087920 6.127007 7.400642 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627516 12.754995 11.378661 33 H 11.051229 12.174175 12.159943 11.019238 9.770182 34 H 6.964209 8.243510 8.690994 7.976437 6.645868 35 H 8.124489 8.980937 8.850546 7.836069 6.842623 36 H 6.262162 7.326722 7.310497 6.225608 4.935243 37 H 2.912491 4.246260 5.282275 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716922 9.742156 8.658642 7.391385 43 H 8.490030 9.705106 9.958711 9.056263 7.743254 31 32 33 34 35 31 C 0.000000 32 H 15.041367 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088245 5.542235 6.116192 0.000000 35 H 9.977900 7.926803 7.016514 4.185971 0.000000 36 H 8.629793 6.874842 4.862094 3.974842 5.106800 37 H 6.624620 9.746139 9.766715 4.959505 7.468615 38 H 4.587105 11.773282 11.261076 6.856919 8.500016 39 H 2.673357 14.056239 13.152374 9.028191 9.903565 40 H 2.673816 13.231940 11.204434 8.591813 7.996068 41 H 4.601125 10.751191 8.889208 6.242749 6.149385 42 H 11.050372 5.193886 2.567921 4.796738 6.233322 43 H 11.319845 4.805309 3.522061 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611048 2.251681 0.000000 39 H 8.325661 4.699122 2.460952 0.000000 40 H 6.548766 6.332368 4.958548 4.300514 0.000000 41 H 4.133210 4.785242 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829337 10.683393 8.927325 43 H 3.234452 6.967947 8.516899 10.571797 9.498279 41 42 43 41 H 0.000000 42 H 6.576998 0.000000 43 H 7.120490 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267955 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485397315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.90D-09 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 -0.000000211 -0.000000798 2 9 -0.000000334 0.000000623 0.000000403 3 9 -0.000000578 0.000001426 0.000000624 4 8 0.000000101 0.000000917 -0.000000811 5 1 0.000000126 0.000001256 -0.000000936 6 7 -0.000000505 0.000002709 -0.000000310 7 7 -0.000000138 0.000002054 -0.000000750 8 7 -0.000000215 0.000001860 -0.000000421 9 7 0.000000142 -0.000000603 0.000000014 10 7 0.000000414 -0.000003616 0.000000893 11 6 -0.000000262 0.000002523 -0.000000746 12 6 -0.000000450 0.000002354 -0.000000117 13 6 -0.000000132 0.000001333 -0.000000384 14 6 -0.000000002 0.000000979 -0.000000375 15 6 -0.000000312 0.000000735 0.000000082 16 6 -0.000000152 0.000000667 0.000000091 17 6 -0.000000348 0.000000793 0.000000478 18 6 -0.000000624 0.000000603 0.000000984 19 6 -0.000000639 0.000000986 0.000001015 20 6 -0.000000459 0.000001049 0.000000632 21 6 -0.000000051 0.000000351 -0.000000024 22 6 0.000000126 -0.000000169 -0.000000301 23 6 0.000000475 -0.000000920 -0.000000649 24 6 0.000000335 -0.000001062 -0.000000250 25 6 0.000000367 -0.000001609 0.000000002 26 6 0.000000559 -0.000002063 -0.000000211 27 6 0.000000608 -0.000002529 -0.000000021 28 6 0.000000386 -0.000002627 0.000000505 29 6 0.000000151 -0.000002245 0.000000776 30 6 0.000000171 -0.000001652 0.000000500 31 6 0.000000470 -0.000003238 0.000000575 32 1 -0.000000243 0.000002783 -0.000000922 33 1 -0.000000581 0.000002295 0.000000122 34 1 -0.000000009 0.000000629 -0.000000304 35 1 -0.000000648 0.000000470 0.000001296 36 1 -0.000000143 0.000000339 0.000000154 37 1 0.000000658 -0.000001199 -0.000000924 38 1 0.000000717 -0.000002042 -0.000000630 39 1 0.000000752 -0.000002950 -0.000000225 40 1 0.000000041 -0.000002246 0.000001077 41 1 0.000000012 -0.000001309 0.000000671 42 1 -0.000000247 0.000001283 -0.000000057 43 1 0.000000011 0.000001274 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000020 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -2.18D-11 DEPred=-2.59D-12 R= 8.42D+00 Trust test= 8.42D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.88342774D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708433D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 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2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12876 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.888105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606864 5.318262 7.278287 2 9 0 -1.117587 7.949362 3.830045 3 9 0 3.886693 9.618559 3.858108 4 8 0 3.104104 5.630769 4.900759 5 1 0 3.259500 5.388348 3.966183 6 7 0 5.281231 7.428713 0.957479 7 7 0 4.376817 6.028887 2.470971 8 7 0 4.959882 7.077849 3.090260 9 7 0 2.045541 7.545521 8.477222 10 7 0 -0.362117 9.394137 15.463689 11 6 0 4.592439 6.286011 1.193321 12 6 0 5.490403 7.901366 2.173717 13 6 0 4.932941 7.176718 4.541267 14 6 0 3.528697 6.933771 5.059553 15 6 0 2.414508 8.012832 4.918594 16 6 0 1.056040 7.523324 4.579245 17 6 0 0.112346 8.380431 4.146438 18 6 0 0.347010 9.811562 4.260712 19 6 0 1.636148 10.187592 4.203226 20 6 0 2.660902 9.352323 4.356326 21 6 0 3.059362 7.586266 6.291728 22 6 0 2.276090 6.926754 7.357088 23 6 0 0.975954 5.536104 8.857426 24 6 0 1.308900 6.770020 9.345536 25 6 0 0.949590 7.317668 10.667247 26 6 0 0.334597 6.521077 11.642161 27 6 0 -0.006437 7.050547 12.876459 28 6 0 0.270946 8.394691 13.152893 29 6 0 0.890079 9.199494 12.190649 30 6 0 1.225468 8.659656 10.957982 31 6 0 -0.079727 8.948487 14.432996 32 1 0 4.240120 5.626650 0.413487 33 1 0 6.002621 8.815465 2.436771 34 1 0 0.824413 6.471838 4.695403 35 1 0 -0.477012 10.448586 4.576584 36 1 0 3.686066 8.378492 6.689136 37 1 0 0.399343 4.753518 9.328260 38 1 0 0.125869 5.475463 11.443453 39 1 0 -0.481525 6.430909 13.628511 40 1 0 1.103162 10.239264 12.412115 41 1 0 1.704746 9.273120 10.204449 42 1 0 5.314126 8.155704 4.821077 43 1 0 5.575884 6.399894 4.964185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122079 0.000000 3 F 5.948764 5.275398 0.000000 4 O 2.827017 4.934063 4.195479 0.000000 5 H 3.702181 5.073087 4.277820 0.977931 0.000000 6 N 7.609704 7.033319 3.892790 4.849943 4.159662 7 N 5.593559 5.976937 3.879448 2.771672 1.973410 8 N 5.646100 6.184047 2.862959 2.969152 2.552049 9 N 2.567209 5.636020 5.387351 4.192603 5.145538 10 N 9.353633 11.747331 12.360917 11.736828 12.702563 11 C 6.846678 6.505647 4.324933 4.048404 3.204885 12 C 6.914545 6.812581 2.890988 4.276306 3.808559 13 C 4.691260 6.140986 2.742979 2.421537 2.515829 14 C 3.350535 4.912338 2.963059 1.379605 1.912135 15 C 3.671668 3.696574 2.422874 2.479937 2.917022 16 C 3.528531 2.338260 3.594809 2.807081 3.128770 17 C 4.628060 1.341141 3.982687 4.132827 4.346220 18 C 5.557224 2.407968 3.567730 5.048788 5.304165 19 C 5.759099 3.568192 2.346883 4.837983 5.071903 20 C 5.091414 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000280 4.699226 2.898057 3.851237 23 C 1.714405 5.956617 7.080397 4.493684 5.400062 24 C 2.543601 6.139978 6.698587 4.927139 5.886536 25 C 3.989321 7.170745 7.764344 6.382785 7.345898 26 C 4.702002 8.073288 9.099629 7.342296 8.292090 27 C 6.078083 9.158610 10.152921 8.677732 9.634432 28 C 6.764621 9.436198 10.048110 9.152255 10.117569 29 C 6.301511 8.688686 8.864906 8.413097 9.369143 30 C 4.985031 7.536704 7.642632 7.028043 7.982731 31 C 8.198353 10.700373 11.314139 10.583363 11.548991 32 H 7.358982 6.765566 5.284474 4.628840 3.693244 33 H 7.415752 7.306757 2.672510 4.961343 4.648542 34 H 2.935005 2.589070 4.469953 2.438556 2.763215 35 H 6.161328 2.685848 4.499675 6.011726 6.319819 36 H 3.746356 5.606570 3.097215 3.329708 4.066619 37 H 2.445288 6.537956 8.108810 5.261945 6.110268 38 H 4.423423 8.101255 9.425842 7.190330 8.107823 39 H 6.776777 9.935804 11.167060 9.469457 10.413586 40 H 7.129247 9.155725 9.016893 9.036729 9.975718 41 H 4.920661 7.095838 6.719841 6.584379 7.511636 42 H 5.275674 6.510887 2.259384 3.356463 3.551139 43 H 4.719969 6.963453 3.799550 2.589454 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618918 6.142594 0.000000 10 N 15.688863 14.233521 13.667137 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422434 12 C 1.321511 2.198775 1.341523 7.192209 14.598072 13 C 3.609480 2.431648 1.454621 4.895390 12.339121 14 C 4.488136 2.870345 2.438682 3.775506 11.377077 15 C 4.924401 3.711812 3.270463 3.608095 10.991665 16 C 5.565823 4.207817 4.201846 4.021670 11.134731 17 C 6.147569 5.150016 5.129409 4.815600 11.372461 18 C 6.398113 5.809574 5.488327 5.079263 11.233157 19 C 5.606507 5.273215 4.685766 5.041347 11.463885 20 C 4.703038 4.188574 3.472962 4.541474 11.511468 21 C 5.780635 4.331201 3.757641 2.409539 9.954888 22 C 7.087865 5.393826 5.042955 1.300279 8.874970 23 C 9.193832 7.252276 7.176968 2.307883 7.766438 24 C 9.304451 7.564459 7.249339 1.377683 6.863678 25 C 10.632734 8.976958 8.576170 2.459519 5.388706 26 C 11.809124 10.034565 9.738494 3.740809 4.831560 27 C 13.044713 11.337146 10.974278 4.879437 3.508943 28 C 13.219841 11.685832 11.179302 5.072689 2.596043 29 C 12.190242 10.801955 10.192240 4.226140 3.509797 30 C 10.861607 9.427688 8.851498 2.840420 4.833351 31 C 14.582152 13.094842 12.552076 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574501 16.182804 33 H 2.152160 3.226364 2.129240 7.332004 14.510181 34 H 5.894990 4.214721 4.477258 4.116565 11.220681 35 H 7.441432 6.893983 6.567408 5.477777 10.938653 36 H 6.024826 4.877571 4.033137 2.565621 9.716589 37 H 10.052834 8.029276 8.069305 3.351046 7.730372 38 H 11.846881 9.943956 9.783208 4.094973 5.635285 39 H 13.955645 12.176034 11.877802 5.845015 3.487529 40 H 12.512560 11.281420 10.571936 4.860835 3.489038 41 H 10.084619 8.801800 8.125688 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.942000 12.125124 43 H 4.147166 2.791330 2.085828 5.110500 12.428392 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621130 1.516426 0.000000 15 C 4.647897 4.124064 2.680292 1.557453 0.000000 16 C 5.049905 5.058958 3.892550 2.586948 1.483311 17 C 5.760099 5.748446 4.984271 3.820740 2.455871 18 C 6.313641 5.870169 5.296403 4.363824 2.818295 19 C 5.746435 4.919453 4.477553 3.860361 2.418093 20 C 4.810167 3.856830 3.151130 2.664017 1.473462 21 C 5.480396 4.792417 2.596564 1.471149 1.575847 22 C 6.615742 6.176489 3.879458 2.616818 2.673010 23 C 8.507633 8.405158 6.081003 4.784747 4.870115 24 C 8.801960 8.378538 6.031591 4.829489 4.729141 25 C 10.202447 9.648820 7.308528 6.184286 5.972960 26 C 11.285509 10.869174 8.485124 7.328254 7.194283 27 C 12.578946 12.061834 9.689624 8.579908 8.373446 28 C 12.890042 12.166692 9.868017 8.845867 8.517298 29 C 11.963991 11.098966 8.885348 7.933998 7.524284 30 C 10.598080 9.794284 7.557692 6.563155 6.189217 31 C 14.290098 13.506026 11.229974 10.244083 9.880309 32 H 1.080290 3.136232 4.463326 4.878589 5.415045 33 H 3.151653 1.080343 2.873779 4.066947 4.436013 34 H 5.147536 5.493079 4.171405 2.767515 2.225507 35 H 7.380571 6.918970 6.322497 5.350970 3.796150 36 H 5.950124 4.885928 2.759040 2.183466 2.210291 37 H 9.279430 9.328201 7.024295 5.724353 5.842018 38 H 11.210372 10.981404 8.581514 7.379706 7.365453 39 H 13.431309 13.001480 10.604277 9.474269 9.314083 40 H 12.396153 11.381496 9.273438 8.418412 7.926505 41 H 9.922802 8.983627 6.847465 5.938796 5.480178 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898660 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053865 3.626882 2.650190 22 C 3.092059 4.135606 4.650916 4.581423 3.877633 23 C 4.717869 5.570406 6.309113 6.613151 6.136976 24 C 4.832074 5.572772 6.002637 6.183060 5.778271 25 C 6.092405 6.659683 6.901181 7.105729 6.848074 26 C 7.170060 7.726089 8.081661 8.394945 8.155429 27 C 8.378314 8.831532 9.054239 9.368250 9.219845 28 C 8.653502 9.007862 9.004677 9.229020 9.165617 29 C 7.795548 8.123119 7.972043 8.082814 8.033417 30 C 6.481377 6.907542 6.852154 6.937577 6.791327 31 C 10.020852 10.304021 10.217748 10.446425 10.450522 32 H 5.575776 6.209409 6.889916 6.476495 5.649828 33 H 5.543328 6.148785 6.025355 4.906035 3.891015 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370381 3.695234 2.727876 37 H 5.536806 6.331520 7.160070 7.571315 7.140293 38 H 7.223317 7.854008 8.392999 8.769605 8.466628 39 H 9.243738 9.698609 9.993546 10.364999 10.216796 40 H 8.290501 8.529852 8.197565 8.226336 8.252815 41 H 5.926679 6.327094 6.120570 6.070884 5.926301 42 H 4.311575 5.250157 5.265749 4.247096 2.947454 43 H 4.673250 5.868687 6.282952 5.517901 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721844 3.022624 2.507134 1.401154 27 C 7.283187 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127305 4.131972 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307774 7.332209 9.053347 9.469998 10.900767 33 H 5.003438 6.454749 8.788993 8.599180 9.773292 34 H 2.963984 3.065760 4.268607 4.684803 6.032746 35 H 4.862153 5.264416 6.676017 6.282057 6.995285 36 H 1.085500 2.131135 4.486129 3.910826 4.943583 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292944 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156442 5.896754 4.634855 3.406445 41 H 4.471000 3.733541 4.038675 2.675805 2.146679 42 H 2.751551 4.143830 6.478746 6.199410 7.343649 43 H 3.082650 4.110013 6.087923 6.127021 7.400663 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922090 13.243354 13.627504 12.754981 11.378648 33 H 11.051240 12.174186 12.159951 11.019242 9.770185 34 H 6.964179 8.243476 8.690963 7.976412 6.645848 35 H 8.124433 8.980871 8.850481 7.836017 6.842584 36 H 6.262171 7.326731 7.310503 6.225611 4.935245 37 H 2.912489 4.246259 5.282276 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602028 9.716941 9.742173 8.658653 7.391393 43 H 8.490060 9.705140 9.958741 9.056286 7.743271 31 32 33 34 35 31 C 0.000000 32 H 15.041354 0.000000 33 H 13.450727 4.167569 0.000000 34 H 10.088210 5.542220 6.116195 0.000000 35 H 9.977825 7.926776 7.016518 4.185971 0.000000 36 H 8.629800 6.874837 4.862097 3.974841 5.106798 37 H 6.624621 9.746133 9.766717 4.959504 7.468616 38 H 4.587105 11.773278 11.261090 6.856888 8.499959 39 H 2.673357 14.056231 13.152388 9.028154 9.903491 40 H 2.673816 13.231923 11.204436 8.591790 7.996019 41 H 4.601124 10.751177 8.889206 6.242736 6.149362 42 H 11.050391 5.193886 2.567922 4.796740 6.233326 43 H 11.319878 4.805312 3.522061 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611059 2.251673 0.000000 39 H 8.325672 4.699119 2.460951 0.000000 40 H 6.548767 6.332371 4.958548 4.300514 0.000000 41 H 4.133208 4.785246 4.295367 4.958039 2.483773 42 H 2.487943 7.486298 8.829358 10.683416 8.927334 43 H 3.234458 6.967947 8.516933 10.571836 9.498298 41 42 43 41 H 0.000000 42 H 6.577000 0.000000 43 H 7.120498 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267970 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5496846654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000050 -0.000029 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3274 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2482 2424. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 -0.000000221 -0.000000902 2 9 -0.000000529 0.000000577 0.000000338 3 9 -0.000000710 0.000001416 0.000000673 4 8 0.000000267 0.000000960 -0.000000881 5 1 0.000000095 0.000001313 -0.000000813 6 7 -0.000000486 0.000002827 -0.000000300 7 7 -0.000000207 0.000001729 -0.000000856 8 7 -0.000000271 0.000002019 -0.000000364 9 7 0.000000162 -0.000000634 -0.000000063 10 7 0.000000505 -0.000003619 0.000000964 11 6 -0.000000123 0.000002692 -0.000000545 12 6 -0.000000401 0.000002232 -0.000000498 13 6 -0.000000313 0.000001372 -0.000000252 14 6 -0.000000162 0.000000780 -0.000000348 15 6 -0.000000317 0.000000986 0.000000221 16 6 -0.000000142 0.000000756 0.000000126 17 6 -0.000000060 0.000000391 0.000000600 18 6 -0.000000679 0.000000886 0.000000935 19 6 -0.000000521 0.000001108 0.000000945 20 6 -0.000000382 0.000000733 0.000000685 21 6 -0.000000066 0.000000380 -0.000000240 22 6 0.000000168 -0.000000164 -0.000000202 23 6 0.000000537 -0.000000923 -0.000000790 24 6 0.000000358 -0.000000958 -0.000000128 25 6 0.000000333 -0.000001553 0.000000006 26 6 0.000000620 -0.000002092 -0.000000349 27 6 0.000000575 -0.000002530 0.000000086 28 6 0.000000418 -0.000002658 0.000000422 29 6 0.000000170 -0.000002135 0.000000735 30 6 0.000000117 -0.000001761 0.000000446 31 6 0.000000340 -0.000003217 0.000000686 32 1 -0.000000191 0.000002777 -0.000000851 33 1 -0.000000588 0.000002282 0.000000181 34 1 0.000000000 0.000000744 -0.000000336 35 1 -0.000000696 0.000000469 0.000001298 36 1 -0.000000161 0.000000265 0.000000179 37 1 0.000000646 -0.000001201 -0.000000895 38 1 0.000000757 -0.000002031 -0.000000606 39 1 0.000000784 -0.000002954 -0.000000199 40 1 0.000000031 -0.000002272 0.000001086 41 1 0.000000001 -0.000001310 0.000000646 42 1 -0.000000307 0.000001297 -0.000000068 43 1 0.000000109 0.000001244 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000083 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -9.09D-12 DEPred=-2.89D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.20907736D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10833 0.89167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 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-0.00000 -0.00000 0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.268664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606823 5.318280 7.278273 2 9 0 -1.117586 7.949361 3.830002 3 9 0 3.886693 9.618561 3.858107 4 8 0 3.104094 5.630773 4.900761 5 1 0 3.259501 5.388348 3.966188 6 7 0 5.281255 7.428702 0.957493 7 7 0 4.376838 6.028877 2.470985 8 7 0 4.959888 7.077846 3.090273 9 7 0 2.045527 7.545527 8.477221 10 7 0 -0.362063 9.394113 15.463720 11 6 0 4.592470 6.285995 1.193336 12 6 0 5.490413 7.901362 2.173731 13 6 0 4.932934 7.176722 4.541279 14 6 0 3.528685 6.933776 5.059555 15 6 0 2.414498 8.012838 4.918585 16 6 0 1.056033 7.523328 4.579226 17 6 0 0.112343 8.380433 4.146406 18 6 0 0.347006 9.811565 4.260674 19 6 0 1.636144 10.187594 4.203200 20 6 0 2.660896 9.352326 4.356314 21 6 0 3.059342 7.586275 6.291724 22 6 0 2.276065 6.926764 7.357082 23 6 0 0.975920 5.536119 8.857416 24 6 0 1.308881 6.770028 9.345533 25 6 0 0.949584 7.317671 10.667249 26 6 0 0.334614 6.521070 11.642171 27 6 0 -0.006407 7.050534 12.876476 28 6 0 0.270969 8.394680 13.152909 29 6 0 0.890079 9.199491 12.190658 30 6 0 1.225454 8.659660 10.957984 31 6 0 -0.079688 8.948469 14.433020 32 1 0 4.240164 5.626627 0.413501 33 1 0 6.002621 8.815467 2.436785 34 1 0 0.824405 6.471842 4.695386 35 1 0 -0.477020 10.448590 4.576534 36 1 0 3.686044 8.378500 6.689135 37 1 0 0.399301 4.753537 9.328247 38 1 0 0.125896 5.475455 11.443464 39 1 0 -0.481476 6.430890 13.628534 40 1 0 1.103156 10.239263 12.412123 41 1 0 1.704716 9.273130 10.204445 42 1 0 5.314114 8.155710 4.821089 43 1 0 5.575875 6.399901 4.964207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073088 4.277821 0.977930 0.000000 6 N 7.609704 7.033318 3.892795 4.849942 4.159661 7 N 5.593563 5.976946 3.879457 2.771674 1.973411 8 N 5.646102 6.184047 2.862961 2.969151 2.552048 9 N 2.567210 5.636046 5.387353 4.192602 5.145539 10 N 9.353633 11.747404 12.360928 11.736825 12.702563 11 C 6.846680 6.505655 4.324942 4.048405 3.204885 12 C 6.914545 6.812576 2.890988 4.276305 3.808557 13 C 4.691264 6.140984 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671663 3.696575 2.422874 2.479938 2.917025 16 C 3.528521 2.338260 3.594809 2.807081 3.128774 17 C 4.628049 1.341141 3.982687 4.132826 4.346223 18 C 5.557216 2.407968 3.567730 5.048789 5.304168 19 C 5.759093 3.568192 2.346883 4.837983 5.071905 20 C 5.091408 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861959 3.276765 2.400160 3.206098 22 C 1.743937 5.000287 4.699225 2.898057 3.851238 23 C 1.714405 5.956627 7.080397 4.493685 5.400064 24 C 2.543601 6.140004 6.698589 4.927138 5.886536 25 C 3.989321 7.170787 7.764349 6.382783 7.345898 26 C 4.702002 8.073344 9.099635 7.342292 8.292088 27 C 6.078083 9.158674 10.152928 8.677728 9.634430 28 C 6.764621 9.436259 10.048118 9.152253 10.117569 29 C 6.301511 8.688735 8.864914 8.413097 9.369145 30 C 4.985031 7.536742 7.642639 7.028043 7.982734 31 C 8.198353 10.700441 11.314149 10.583361 11.548991 32 H 7.358984 6.765579 5.284485 4.628841 3.693245 33 H 7.415750 7.306746 2.672502 4.961341 4.648539 34 H 2.934994 2.589070 4.469953 2.438557 2.763219 35 H 6.161321 2.685848 4.499675 6.011727 6.319822 36 H 3.746357 5.606574 3.097213 3.329707 4.066619 37 H 2.445288 6.537961 8.108809 5.261946 6.110270 38 H 4.423423 8.101313 9.425846 7.190324 8.107819 39 H 6.776777 9.935875 11.167067 9.469452 10.413584 40 H 7.129247 9.155771 9.016903 9.036730 9.975721 41 H 4.920661 7.095863 6.719847 6.584382 7.511640 42 H 5.275677 6.510884 2.259380 3.356463 3.551138 43 H 4.719977 6.963453 3.799548 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688865 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422440 12 C 1.321511 2.198775 1.341523 7.192207 14.598067 13 C 3.609480 2.431648 1.454621 4.895383 12.339105 14 C 4.488136 2.870349 2.438682 3.775505 11.377074 15 C 4.924405 3.711823 3.270466 3.608103 10.991682 16 C 5.565825 4.207828 4.201848 4.021685 11.134767 17 C 6.147570 5.150026 5.129410 4.815623 11.372519 18 C 6.398114 5.809584 5.488328 5.079288 11.233222 19 C 5.606508 5.273225 4.685767 5.041366 11.463932 20 C 4.703041 4.188584 3.472965 4.541483 11.511493 21 C 5.780636 4.331205 3.757641 2.409539 9.954887 22 C 7.087866 5.393829 5.042955 1.300279 8.874970 23 C 9.193833 7.252279 7.176967 2.307883 7.766438 24 C 9.304451 7.564461 7.249337 1.377683 6.863678 25 C 10.632736 8.976960 8.576166 2.459519 5.388706 26 C 11.809123 10.034564 9.738486 3.740807 4.831560 27 C 13.044713 11.337145 10.974270 4.879436 3.508943 28 C 13.219843 11.685833 11.179296 5.072689 2.596043 29 C 12.190246 10.801959 10.192238 4.226141 3.509796 30 C 10.861611 9.427693 8.851498 2.840422 4.833351 31 C 14.582154 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182815 33 H 2.152160 3.226364 2.129239 7.331998 14.510170 34 H 5.894992 4.214731 4.477259 4.116578 11.220712 35 H 7.441432 6.893993 6.567409 5.477807 10.938736 36 H 6.024827 4.877573 4.033136 2.565617 9.716582 37 H 10.052835 8.029279 8.069305 3.351046 7.730372 38 H 11.846877 9.943951 9.783197 4.094970 5.635285 39 H 13.955643 12.176031 11.877792 5.845014 3.487529 40 H 12.512566 11.281426 10.571935 4.860836 3.489038 41 H 10.084625 8.801807 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125107 43 H 4.147166 2.791327 2.085828 5.110488 12.428362 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647906 4.124064 2.680293 1.557453 0.000000 16 C 5.049915 5.058957 3.892549 2.586948 1.483311 17 C 5.760107 5.748442 4.984270 3.820740 2.455872 18 C 6.313650 5.870165 5.296402 4.363825 2.818296 19 C 5.746444 4.919450 4.477552 3.860361 2.418093 20 C 4.810176 3.856829 3.151130 2.664018 1.473462 21 C 5.480399 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801964 8.378536 6.031585 4.829488 4.729147 25 C 10.202451 9.648817 7.308519 6.184284 5.972970 26 C 11.285510 10.869168 8.485109 7.328250 7.194295 27 C 12.578949 12.061827 9.689608 8.579904 8.373460 28 C 12.890047 12.166688 9.868004 8.845865 8.517312 29 C 11.963998 11.098965 8.885340 7.933998 7.524296 30 C 10.598086 9.794283 7.557686 6.563156 6.189228 31 C 14.290103 13.506021 11.229960 10.244080 9.880325 32 H 1.080290 3.136232 4.463325 4.878591 5.415057 33 H 3.151653 1.080343 2.873779 4.066944 4.436008 34 H 5.147544 5.493077 4.171405 2.767514 2.225507 35 H 7.380580 6.918965 6.322497 5.350972 3.796151 36 H 5.950126 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842018 38 H 11.210370 10.981394 8.581497 7.379700 7.365464 39 H 13.431309 13.001471 10.604258 9.474264 9.314098 40 H 12.396161 11.381496 9.273432 8.418414 7.926518 41 H 9.922811 8.983630 6.847464 5.938799 5.480186 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092063 4.135613 4.650924 4.581428 3.877635 23 C 4.717873 5.570413 6.309121 6.613157 6.136978 24 C 4.832088 5.572794 6.002661 6.183077 5.778279 25 C 6.092426 6.659718 6.901219 7.105755 6.848088 26 C 7.170087 7.726132 8.081708 8.394978 8.155446 27 C 8.378345 8.831583 9.054294 9.368288 9.219864 28 C 8.653532 9.007911 9.004731 9.229059 9.165638 29 C 7.795573 8.123159 7.972089 8.082848 8.033435 30 C 6.481397 6.907574 6.852191 6.937604 6.791342 31 C 10.020885 10.304075 10.217809 10.446469 10.450545 32 H 5.575790 6.209423 6.889929 6.476508 5.649840 33 H 5.543321 6.148774 6.025343 4.906024 3.891006 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695238 2.727878 37 H 5.536807 6.331524 7.160075 7.571318 7.140293 38 H 7.223345 7.854053 8.393046 8.769637 8.466643 39 H 9.243772 9.698664 9.993605 10.365040 10.216817 40 H 8.290524 8.529891 8.197610 8.226370 8.252833 41 H 5.926692 6.327116 6.120596 6.070905 5.926313 42 H 4.311573 5.250154 5.265747 4.247094 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470004 10.900775 33 H 5.003434 6.454745 8.788989 8.599174 9.773285 34 H 2.963984 3.065763 4.268610 4.684816 6.032765 35 H 4.862158 5.264426 6.676028 6.282086 6.995332 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471004 3.733543 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199403 7.343638 43 H 3.082649 4.110010 6.087921 6.127010 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243361 13.627514 12.754992 11.378659 33 H 11.051229 12.174175 12.159942 11.019237 9.770180 34 H 6.964204 8.243505 8.690989 7.976433 6.645865 35 H 8.124493 8.980941 8.850550 7.836076 6.842630 36 H 6.262163 7.326723 7.310497 6.225608 4.935243 37 H 2.912491 4.246260 5.282275 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602013 9.716924 9.742158 8.658644 7.391386 43 H 8.490035 9.705112 9.958716 9.056267 7.743258 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088240 5.542232 6.116189 0.000000 35 H 9.977903 7.926790 7.016506 4.185971 0.000000 36 H 8.629794 6.874840 4.862093 3.974841 5.106805 37 H 6.624620 9.746138 9.766714 4.959505 7.468624 38 H 4.587105 11.773281 11.261076 6.856914 8.500019 39 H 2.673357 14.056237 13.152374 9.028186 9.903567 40 H 2.673816 13.231936 11.204432 8.591810 7.996076 41 H 4.601125 10.751188 8.889205 6.242747 6.149395 42 H 11.050375 5.193886 2.567922 4.796739 6.233325 43 H 11.319850 4.805309 3.522063 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611049 2.251680 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548766 6.332368 4.958548 4.300514 0.000000 41 H 4.133210 4.785243 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829339 10.683396 8.927326 43 H 3.234454 6.967946 8.516904 10.571803 9.498282 41 42 43 41 H 0.000000 42 H 6.576998 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487242820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000042 0.000025 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 511. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000000206 -0.000000781 2 9 -0.000000300 0.000000634 0.000000425 3 9 -0.000000605 0.000001421 0.000000636 4 8 0.000000129 0.000000905 -0.000000809 5 1 0.000000107 0.000001280 -0.000000931 6 7 -0.000000495 0.000002734 -0.000000339 7 7 -0.000000113 0.000002070 -0.000000745 8 7 -0.000000235 0.000001849 -0.000000453 9 7 0.000000147 -0.000000589 -0.000000090 10 7 0.000000409 -0.000003619 0.000000862 11 6 -0.000000265 0.000002552 -0.000000698 12 6 -0.000000456 0.000002290 -0.000000140 13 6 -0.000000136 0.000001324 -0.000000401 14 6 -0.000000052 0.000000960 -0.000000343 15 6 -0.000000209 0.000000807 0.000000091 16 6 -0.000000188 0.000000714 0.000000052 17 6 -0.000000383 0.000000748 0.000000450 18 6 -0.000000585 0.000000655 0.000001009 19 6 -0.000000628 0.000000945 0.000001030 20 6 -0.000000513 0.000001009 0.000000610 21 6 -0.000000057 0.000000363 -0.000000014 22 6 0.000000166 -0.000000142 -0.000000250 23 6 0.000000492 -0.000000960 -0.000000675 24 6 0.000000327 -0.000001080 -0.000000232 25 6 0.000000370 -0.000001597 0.000000006 26 6 0.000000542 -0.000002096 -0.000000213 27 6 0.000000585 -0.000002592 -0.000000028 28 6 0.000000385 -0.000002664 0.000000461 29 6 0.000000188 -0.000002189 0.000000714 30 6 0.000000196 -0.000001642 0.000000479 31 6 0.000000437 -0.000003181 0.000000748 32 1 -0.000000240 0.000002775 -0.000000920 33 1 -0.000000560 0.000002304 0.000000136 34 1 -0.000000010 0.000000596 -0.000000308 35 1 -0.000000646 0.000000454 0.000001302 36 1 -0.000000158 0.000000320 0.000000158 37 1 0.000000657 -0.000001193 -0.000000914 38 1 0.000000717 -0.000002031 -0.000000630 39 1 0.000000744 -0.000002949 -0.000000222 40 1 0.000000046 -0.000002234 0.000001085 41 1 0.000000017 -0.000001317 0.000000672 42 1 -0.000000262 0.000001285 -0.000000052 43 1 0.000000021 0.000001286 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000018 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.27D-11 DEPred=-3.27D-11 R=-6.96D-01 Trust test=-6.96D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.74958319D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78125 0.21875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 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0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.946297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318277 7.278276 2 9 0 -1.117587 7.949361 3.830010 3 9 0 3.886692 9.618561 3.858108 4 8 0 3.104096 5.630773 4.900760 5 1 0 3.259501 5.388348 3.966187 6 7 0 5.281251 7.428704 0.957490 7 7 0 4.376835 6.028879 2.470982 8 7 0 4.959887 7.077847 3.090271 9 7 0 2.045529 7.545526 8.477221 10 7 0 -0.362072 9.394118 15.463714 11 6 0 4.592465 6.285998 1.193333 12 6 0 5.490411 7.901364 2.173729 13 6 0 4.932935 7.176721 4.541277 14 6 0 3.528687 6.933775 5.059555 15 6 0 2.414499 8.012837 4.918587 16 6 0 1.056034 7.523327 4.579229 17 6 0 0.112343 8.380432 4.146412 18 6 0 0.347006 9.811564 4.260681 19 6 0 1.636144 10.187594 4.203205 20 6 0 2.660897 9.352325 4.356317 21 6 0 3.059346 7.586273 6.291725 22 6 0 2.276070 6.926762 7.357083 23 6 0 0.975927 5.536116 8.857418 24 6 0 1.308885 6.770027 9.345534 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334610 6.521072 11.642168 27 6 0 -0.006413 7.050537 12.876472 28 6 0 0.270965 8.394683 13.152906 29 6 0 0.890081 9.199492 12.190657 30 6 0 1.225458 8.659659 10.957984 31 6 0 -0.079695 8.948472 14.433015 32 1 0 4.240157 5.626631 0.413499 33 1 0 6.002620 8.815467 2.436783 34 1 0 0.824406 6.471841 4.695388 35 1 0 -0.477019 10.448589 4.576543 36 1 0 3.686047 8.378499 6.689135 37 1 0 0.399310 4.753533 9.328250 38 1 0 0.125889 5.475457 11.443462 39 1 0 -0.481488 6.430894 13.628529 40 1 0 1.103160 10.239262 12.412122 41 1 0 1.704724 9.273127 10.204446 42 1 0 5.314116 8.155709 4.821087 43 1 0 5.575876 6.399900 4.964203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073088 4.277821 0.977930 0.000000 6 N 7.609704 7.033319 3.892795 4.849942 4.159661 7 N 5.593563 5.976945 3.879456 2.771674 1.973411 8 N 5.646102 6.184047 2.862961 2.969152 2.552048 9 N 2.567209 5.636041 5.387352 4.192602 5.145539 10 N 9.353634 11.747391 12.360925 11.736826 12.702563 11 C 6.846680 6.505654 4.324941 4.048405 3.204885 12 C 6.914545 6.812577 2.890988 4.276305 3.808558 13 C 4.691263 6.140984 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479938 2.917025 16 C 3.528523 2.338260 3.594809 2.807081 3.128773 17 C 4.628052 1.341141 3.982687 4.132826 4.346222 18 C 5.557218 2.407968 3.567730 5.048788 5.304167 19 C 5.759094 3.568192 2.346883 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000286 4.699225 2.898057 3.851237 23 C 1.714405 5.956625 7.080396 4.493685 5.400063 24 C 2.543601 6.140000 6.698588 4.927138 5.886536 25 C 3.989322 7.170779 7.764348 6.382784 7.345898 26 C 4.702002 8.073333 9.099633 7.342293 8.292089 27 C 6.078083 9.158661 10.152926 8.677729 9.634431 28 C 6.764621 9.436248 10.048116 9.152253 10.117569 29 C 6.301511 8.688727 8.864912 8.413097 9.369144 30 C 4.985031 7.536736 7.642637 7.028043 7.982733 31 C 8.198353 10.700429 11.314147 10.583361 11.548992 32 H 7.358985 6.765578 5.284484 4.628841 3.693245 33 H 7.415751 7.306748 2.672504 4.961341 4.648540 34 H 2.934997 2.589070 4.469953 2.438556 2.763218 35 H 6.161322 2.685848 4.499675 6.011726 6.319822 36 H 3.746357 5.606573 3.097213 3.329707 4.066619 37 H 2.445288 6.537961 8.108809 5.261946 6.110270 38 H 4.423423 8.101301 9.425844 7.190325 8.107820 39 H 6.776777 9.935861 11.167065 9.469453 10.413584 40 H 7.129247 9.155764 9.016900 9.036729 9.975720 41 H 4.920661 7.095861 6.719845 6.584381 7.511639 42 H 5.275677 6.510884 2.259381 3.356463 3.551138 43 H 4.719975 6.963453 3.799548 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688865 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895384 12.339108 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924405 3.711821 3.270466 3.608101 10.991679 16 C 5.565825 4.207826 4.201848 4.021683 11.134760 17 C 6.147570 5.150025 5.129410 4.815619 11.372509 18 C 6.398114 5.809583 5.488328 5.079283 11.233210 19 C 5.606509 5.273224 4.685767 5.041362 11.463923 20 C 4.703041 4.188583 3.472964 4.541481 11.511488 21 C 5.780636 4.331204 3.757641 2.409539 9.954887 22 C 7.087866 5.393829 5.042955 1.300279 8.874971 23 C 9.193833 7.252279 7.176968 2.307883 7.766438 24 C 9.304452 7.564461 7.249337 1.377683 6.863679 25 C 10.632736 8.976960 8.576167 2.459519 5.388706 26 C 11.809123 10.034565 9.738488 3.740808 4.831560 27 C 13.044713 11.337146 10.974271 4.879436 3.508943 28 C 13.219843 11.685833 11.179297 5.072689 2.596043 29 C 12.190246 10.801958 10.192238 4.226141 3.509797 30 C 10.861610 9.427692 8.851497 2.840422 4.833351 31 C 14.582154 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.331999 14.510172 34 H 5.894992 4.214729 4.477259 4.116576 11.220707 35 H 7.441433 6.893992 6.567409 5.477801 10.938720 36 H 6.024827 4.877573 4.033136 2.565618 9.716583 37 H 10.052836 8.029279 8.069305 3.351046 7.730372 38 H 11.846878 9.943953 9.783200 4.094971 5.635285 39 H 13.955644 12.176032 11.877794 5.845014 3.487529 40 H 12.512565 11.281425 10.571935 4.860836 3.489038 41 H 10.084624 8.801806 8.125690 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125110 43 H 4.147166 2.791327 2.085828 5.110490 12.428367 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124064 2.680293 1.557453 0.000000 16 C 5.049913 5.058957 3.892549 2.586948 1.483311 17 C 5.760106 5.748443 4.984270 3.820740 2.455871 18 C 6.313649 5.870166 5.296402 4.363825 2.818296 19 C 5.746444 4.919451 4.477552 3.860361 2.418093 20 C 4.810175 3.856829 3.151130 2.664017 1.473461 21 C 5.480399 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031586 4.829488 4.729146 25 C 10.202451 9.648817 7.308521 6.184285 5.972968 26 C 11.285511 10.869169 8.485112 7.328250 7.194293 27 C 12.578949 12.061828 9.689611 8.579905 8.373457 28 C 12.890047 12.166689 9.868007 8.845866 8.517310 29 C 11.963997 11.098965 8.885341 7.933998 7.524294 30 C 10.598085 9.794283 7.557686 6.563155 6.189226 31 C 14.290103 13.506022 11.229962 10.244081 9.880323 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873779 4.066945 4.436009 34 H 5.147543 5.493078 4.171405 2.767514 2.225507 35 H 7.380579 6.918967 6.322497 5.350972 3.796151 36 H 5.950125 4.885927 2.759038 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981396 8.581500 7.379702 7.365462 39 H 13.431310 13.001473 10.604262 9.474265 9.314095 40 H 12.396160 11.381496 9.273432 8.418413 7.926516 41 H 9.922810 8.983629 6.847463 5.938798 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626884 2.650190 22 C 3.092062 4.135611 4.650922 4.581427 3.877634 23 C 4.717873 5.570412 6.309120 6.613156 6.136977 24 C 4.832086 5.572790 6.002657 6.183074 5.778277 25 C 6.092422 6.659711 6.901212 7.105750 6.848085 26 C 7.170082 7.726124 8.081698 8.394971 8.155442 27 C 8.378339 8.831573 9.054283 9.368281 9.219860 28 C 8.653527 9.007902 9.004721 9.229051 9.165633 29 C 7.795569 8.123153 7.972081 8.082842 8.033432 30 C 6.481394 6.907569 6.852184 6.937599 6.791339 31 C 10.020879 10.304065 10.217798 10.446461 10.450540 32 H 5.575788 6.209421 6.889928 6.476507 5.649839 33 H 5.543322 6.148776 6.025346 4.906026 3.891008 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727877 37 H 5.536808 6.331524 7.160074 7.571318 7.140293 38 H 7.223339 7.854044 8.393036 8.769630 8.466640 39 H 9.243765 9.698653 9.993593 10.365031 10.216812 40 H 8.290521 8.529885 8.197603 8.226364 8.252830 41 H 5.926691 6.327113 6.120593 6.070902 5.926311 42 H 4.311574 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003435 6.454745 8.788990 8.599175 9.773286 34 H 2.963985 3.065762 4.268610 4.684814 6.032762 35 H 4.862157 5.264424 6.676026 6.282081 6.995323 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840253 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038674 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343640 43 H 3.082649 4.110010 6.087921 6.127012 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922095 13.243360 13.627513 12.754991 11.378657 33 H 11.051231 12.174177 12.159944 11.019237 9.770180 34 H 6.964200 8.243500 8.690985 7.976430 6.645863 35 H 8.124481 8.980927 8.850537 7.836066 6.842622 36 H 6.262164 7.326724 7.310498 6.225608 4.935243 37 H 2.912490 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716927 9.742161 8.658645 7.391387 43 H 8.490040 9.705117 9.958720 9.056270 7.743259 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088235 5.542230 6.116190 0.000000 35 H 9.977888 7.926788 7.016509 4.185971 0.000000 36 H 8.629795 6.874840 4.862093 3.974841 5.106803 37 H 6.624620 9.746138 9.766714 4.959505 7.468623 38 H 4.587105 11.773281 11.261079 6.856909 8.500006 39 H 2.673357 14.056237 13.152377 9.028180 9.903551 40 H 2.673816 13.231934 11.204432 8.591807 7.996067 41 H 4.601125 10.751187 8.889205 6.242747 6.149391 42 H 11.050377 5.193886 2.567922 4.796739 6.233325 43 H 11.319855 4.805309 3.522063 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611051 2.251678 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548766 6.332369 4.958548 4.300514 0.000000 41 H 4.133209 4.785244 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829343 10.683400 8.927327 43 H 3.234455 6.967946 8.516910 10.571810 9.498284 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488706929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2079 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2138 1822. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000000156 -0.000000788 2 9 -0.000000255 0.000000639 0.000000418 3 9 -0.000000623 0.000001418 0.000000637 4 8 0.000000148 0.000000914 -0.000000824 5 1 0.000000109 0.000001276 -0.000000909 6 7 -0.000000449 0.000002755 -0.000000394 7 7 -0.000000058 0.000002113 -0.000000709 8 7 -0.000000299 0.000001842 -0.000000479 9 7 0.000000254 -0.000000584 -0.000000115 10 7 0.000000476 -0.000003653 0.000000870 11 6 -0.000000271 0.000002504 -0.000000665 12 6 -0.000000489 0.000002277 -0.000000074 13 6 -0.000000135 0.000001330 -0.000000442 14 6 -0.000000037 0.000000910 -0.000000343 15 6 -0.000000182 0.000000863 0.000000147 16 6 -0.000000213 0.000000723 0.000000074 17 6 -0.000000422 0.000000745 0.000000449 18 6 -0.000000631 0.000000639 0.000000977 19 6 -0.000000654 0.000000982 0.000000999 20 6 -0.000000436 0.000000964 0.000000658 21 6 -0.000000085 0.000000346 -0.000000040 22 6 0.000000131 -0.000000147 -0.000000262 23 6 0.000000478 -0.000000981 -0.000000717 24 6 0.000000289 -0.000001118 -0.000000213 25 6 0.000000354 -0.000001588 0.000000021 26 6 0.000000546 -0.000002107 -0.000000188 27 6 0.000000616 -0.000002598 -0.000000012 28 6 0.000000410 -0.000002694 0.000000420 29 6 0.000000177 -0.000002178 0.000000704 30 6 0.000000166 -0.000001612 0.000000477 31 6 0.000000364 -0.000003136 0.000000780 32 1 -0.000000231 0.000002761 -0.000000933 33 1 -0.000000572 0.000002320 0.000000133 34 1 -0.000000013 0.000000597 -0.000000302 35 1 -0.000000634 0.000000448 0.000001277 36 1 -0.000000154 0.000000318 0.000000159 37 1 0.000000655 -0.000001184 -0.000000911 38 1 0.000000738 -0.000002034 -0.000000627 39 1 0.000000776 -0.000002951 -0.000000210 40 1 0.000000029 -0.000002232 0.000001083 41 1 -0.000000007 -0.000001309 0.000000652 42 1 -0.000000273 0.000001282 -0.000000049 43 1 0.000000022 0.000001292 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000036 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -5.46D-12 DEPred=-1.95D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.09955087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33945 0.66055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 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0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.765086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606825 5.318278 7.278274 2 9 0 -1.117586 7.949361 3.830003 3 9 0 3.886693 9.618561 3.858110 4 8 0 3.104094 5.630773 4.900761 5 1 0 3.259500 5.388348 3.966187 6 7 0 5.281253 7.428703 0.957492 7 7 0 4.376836 6.028878 2.470984 8 7 0 4.959888 7.077847 3.090272 9 7 0 2.045527 7.545526 8.477221 10 7 0 -0.362066 9.394115 15.463717 11 6 0 4.592468 6.285997 1.193335 12 6 0 5.490412 7.901363 2.173731 13 6 0 4.932934 7.176721 4.541278 14 6 0 3.528686 6.933775 5.059555 15 6 0 2.414499 8.012837 4.918586 16 6 0 1.056033 7.523328 4.579227 17 6 0 0.112343 8.380433 4.146407 18 6 0 0.347006 9.811564 4.260675 19 6 0 1.636144 10.187594 4.203201 20 6 0 2.660897 9.352326 4.356316 21 6 0 3.059343 7.586274 6.291725 22 6 0 2.276067 6.926763 7.357083 23 6 0 0.975923 5.536117 8.857417 24 6 0 1.308882 6.770027 9.345533 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334613 6.521071 11.642170 27 6 0 -0.006409 7.050535 12.876475 28 6 0 0.270967 8.394681 13.152908 29 6 0 0.890080 9.199492 12.190657 30 6 0 1.225455 8.659659 10.957984 31 6 0 -0.079690 8.948470 14.433018 32 1 0 4.240161 5.626630 0.413500 33 1 0 6.002620 8.815467 2.436785 34 1 0 0.824405 6.471842 4.695386 35 1 0 -0.477020 10.448589 4.576535 36 1 0 3.686045 8.378499 6.689135 37 1 0 0.399304 4.753535 9.328248 38 1 0 0.125894 5.475455 11.443464 39 1 0 -0.481480 6.430891 13.628532 40 1 0 1.103157 10.239263 12.412122 41 1 0 1.704718 9.273129 10.204445 42 1 0 5.314115 8.155709 4.821088 43 1 0 5.575875 6.399900 4.964205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073087 4.277821 0.977930 0.000000 6 N 7.609704 7.033316 3.892795 4.849942 4.159661 7 N 5.593563 5.976944 3.879457 2.771674 1.973411 8 N 5.646102 6.184046 2.862962 2.969151 2.552048 9 N 2.567209 5.636045 5.387351 4.192602 5.145539 10 N 9.353634 11.747402 12.360925 11.736825 12.702563 11 C 6.846680 6.505652 4.324943 4.048405 3.204885 12 C 6.914545 6.812574 2.890988 4.276305 3.808558 13 C 4.691264 6.140984 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963058 1.379605 1.912135 15 C 3.671663 3.696574 2.422874 2.479938 2.917025 16 C 3.528522 2.338260 3.594809 2.807081 3.128773 17 C 4.628051 1.341141 3.982687 4.132826 4.346222 18 C 5.557218 2.407968 3.567730 5.048788 5.304167 19 C 5.759094 3.568192 2.346882 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861959 3.276764 2.400160 3.206098 22 C 1.743937 5.000288 4.699224 2.898057 3.851238 23 C 1.714405 5.956628 7.080396 4.493685 5.400064 24 C 2.543601 6.140004 6.698587 4.927138 5.886536 25 C 3.989322 7.170786 7.764347 6.382784 7.345898 26 C 4.702002 8.073342 9.099633 7.342292 8.292089 27 C 6.078083 9.158671 10.152926 8.677729 9.634430 28 C 6.764621 9.436257 10.048116 9.152253 10.117569 29 C 6.301511 8.688733 8.864912 8.413097 9.369144 30 C 4.985031 7.536742 7.642637 7.028043 7.982733 31 C 8.198353 10.700439 11.314147 10.583361 11.548992 32 H 7.358985 6.765576 5.284486 4.628841 3.693245 33 H 7.415751 7.306746 2.672503 4.961341 4.648540 34 H 2.934996 2.589070 4.469953 2.438556 2.763218 35 H 6.161322 2.685848 4.499675 6.011726 6.319822 36 H 3.746357 5.606574 3.097212 3.329707 4.066619 37 H 2.445289 6.537963 8.108809 5.261946 6.110270 38 H 4.423423 8.101311 9.425844 7.190325 8.107820 39 H 6.776777 9.935873 11.167065 9.469452 10.413584 40 H 7.129247 9.155770 9.016900 9.036730 9.975721 41 H 4.920661 7.095863 6.719845 6.584381 7.511639 42 H 5.275677 6.510884 2.259380 3.356463 3.551138 43 H 4.719976 6.963452 3.799548 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688864 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192207 14.598067 13 C 3.609480 2.431648 1.454621 4.895383 12.339106 14 C 4.488136 2.870348 2.438682 3.775505 11.377074 15 C 4.924404 3.711822 3.270466 3.608102 10.991680 16 C 5.565824 4.207826 4.201847 4.021685 11.134765 17 C 6.147568 5.150024 5.129409 4.815622 11.372517 18 C 6.398112 5.809582 5.488327 5.079287 11.233219 19 C 5.606507 5.273224 4.685767 5.041365 11.463929 20 C 4.703041 4.188583 3.472964 4.541482 11.511491 21 C 5.780636 4.331204 3.757641 2.409538 9.954887 22 C 7.087866 5.393829 5.042955 1.300279 8.874971 23 C 9.193833 7.252279 7.176968 2.307883 7.766439 24 C 9.304451 7.564461 7.249337 1.377683 6.863679 25 C 10.632735 8.976960 8.576166 2.459519 5.388706 26 C 11.809123 10.034564 9.738487 3.740808 4.831560 27 C 13.044713 11.337145 10.974270 4.879436 3.508943 28 C 13.219843 11.685833 11.179296 5.072689 2.596043 29 C 12.190246 10.801959 10.192238 4.226141 3.509797 30 C 10.861610 9.427692 8.851497 2.840422 4.833351 31 C 14.582154 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.331998 14.510170 34 H 5.894992 4.214730 4.477259 4.116577 11.220711 35 H 7.441431 6.893991 6.567408 5.477807 10.938732 36 H 6.024826 4.877573 4.033136 2.565617 9.716582 37 H 10.052836 8.029280 8.069305 3.351046 7.730372 38 H 11.846878 9.943952 9.783198 4.094971 5.635285 39 H 13.955643 12.176031 11.877793 5.845014 3.487529 40 H 12.512565 11.281425 10.571935 4.860836 3.489038 41 H 10.084624 8.801807 8.125690 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125108 43 H 4.147166 2.791327 2.085828 5.110489 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124063 2.680293 1.557453 0.000000 16 C 5.049913 5.058956 3.892549 2.586948 1.483311 17 C 5.760105 5.748441 4.984269 3.820740 2.455872 18 C 6.313648 5.870164 5.296402 4.363825 2.818296 19 C 5.746443 4.919449 4.477552 3.860361 2.418093 20 C 4.810176 3.856828 3.151130 2.664018 1.473461 21 C 5.480399 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031585 4.829488 4.729146 25 C 10.202451 9.648817 7.308520 6.184284 5.972969 26 C 11.285510 10.869168 8.485110 7.328250 7.194295 27 C 12.578949 12.061827 9.689610 8.579905 8.373459 28 C 12.890047 12.166688 9.868005 8.845866 8.517311 29 C 11.963997 11.098964 8.885340 7.933998 7.524295 30 C 10.598086 9.794283 7.557686 6.563155 6.189227 31 C 14.290103 13.506021 11.229961 10.244080 9.880324 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873779 4.066944 4.436008 34 H 5.147543 5.493077 4.171404 2.767514 2.225507 35 H 7.380578 6.918964 6.322497 5.350972 3.796151 36 H 5.950125 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981395 8.581498 7.379701 7.365463 39 H 13.431309 13.001471 10.604260 9.474265 9.314097 40 H 12.396160 11.381495 9.273432 8.418413 7.926517 41 H 9.922810 8.983629 6.847464 5.938798 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092063 4.135613 4.650924 4.581428 3.877635 23 C 4.717874 5.570414 6.309122 6.613157 6.136978 24 C 4.832088 5.572793 6.002661 6.183077 5.778278 25 C 6.092425 6.659717 6.901217 7.105754 6.848087 26 C 7.170086 7.726131 8.081706 8.394976 8.155444 27 C 8.378344 8.831581 9.054291 9.368286 9.219863 28 C 8.653531 9.007909 9.004729 9.229057 9.165636 29 C 7.795572 8.123158 7.972087 8.082846 8.033433 30 C 6.481396 6.907573 6.852189 6.937603 6.791340 31 C 10.020884 10.304073 10.217806 10.446467 10.450543 32 H 5.575788 6.209420 6.889927 6.476506 5.649839 33 H 5.543321 6.148774 6.025343 4.906024 3.891007 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370386 3.695238 2.727877 37 H 5.536808 6.331525 7.160076 7.571319 7.140293 38 H 7.223344 7.854051 8.393044 8.769635 8.466642 39 H 9.243771 9.698662 9.993602 10.365038 10.216815 40 H 8.290523 8.529890 8.197608 8.226368 8.252831 41 H 5.926692 6.327116 6.120596 6.070904 5.926311 42 H 4.311573 5.250155 5.265747 4.247094 2.947452 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401154 27 C 7.283185 5.974003 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421893 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003434 6.454745 8.788989 8.599174 9.773285 34 H 2.963984 3.065763 4.268611 4.684816 6.032764 35 H 4.862159 5.264427 6.676029 6.282086 6.995331 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082649 4.110010 6.087921 6.127011 7.400647 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922095 13.243361 13.627513 12.754992 11.378658 33 H 11.051230 12.174175 12.159942 11.019236 9.770180 34 H 6.964203 8.243504 8.690988 7.976432 6.645864 35 H 8.124490 8.980938 8.850547 7.836074 6.842629 36 H 6.262163 7.326723 7.310498 6.225608 4.935243 37 H 2.912491 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602014 9.716925 9.742159 8.658644 7.391386 43 H 8.490037 9.705114 9.958717 9.056269 7.743258 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088238 5.542230 6.116189 0.000000 35 H 9.977900 7.926787 7.016506 4.185971 0.000000 36 H 8.629794 6.874840 4.862093 3.974841 5.106805 37 H 6.624620 9.746138 9.766714 4.959506 7.468625 38 H 4.587105 11.773281 11.261077 6.856913 8.500016 39 H 2.673357 14.056237 13.152375 9.028184 9.903563 40 H 2.673816 13.231935 11.204432 8.591809 7.996074 41 H 4.601125 10.751187 8.889205 6.242747 6.149395 42 H 11.050376 5.193886 2.567922 4.796739 6.233326 43 H 11.319852 4.805309 3.522063 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548766 6.332369 4.958548 4.300514 0.000000 41 H 4.133209 4.785243 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829341 10.683398 8.927326 43 H 3.234455 6.967946 8.516906 10.571806 9.498283 41 42 43 41 H 0.000000 42 H 6.576998 0.000000 43 H 7.120493 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487722581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2083 269. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2496. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3234 1109. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000000115 -0.000000757 2 9 -0.000000348 0.000000645 0.000000446 3 9 -0.000000698 0.000001419 0.000000610 4 8 0.000000150 0.000000914 -0.000000832 5 1 0.000000092 0.000001278 -0.000000905 6 7 -0.000000471 0.000002770 -0.000000391 7 7 -0.000000112 0.000002129 -0.000000721 8 7 -0.000000226 0.000001824 -0.000000485 9 7 0.000000206 -0.000000545 -0.000000188 10 7 0.000000379 -0.000003619 0.000000812 11 6 -0.000000331 0.000002498 -0.000000689 12 6 -0.000000434 0.000002284 -0.000000040 13 6 -0.000000126 0.000001338 -0.000000416 14 6 -0.000000075 0.000000985 -0.000000326 15 6 -0.000000274 0.000000807 0.000000054 16 6 -0.000000138 0.000000719 0.000000042 17 6 -0.000000329 0.000000667 0.000000500 18 6 -0.000000730 0.000000612 0.000001029 19 6 -0.000000570 0.000001131 0.000001004 20 6 -0.000000333 0.000000838 0.000000650 21 6 -0.000000085 0.000000332 0.000000014 22 6 0.000000178 -0.000000190 -0.000000323 23 6 0.000000506 -0.000001005 -0.000000720 24 6 0.000000250 -0.000001122 -0.000000145 25 6 0.000000372 -0.000001588 0.000000036 26 6 0.000000508 -0.000002084 -0.000000206 27 6 0.000000534 -0.000002622 -0.000000073 28 6 0.000000410 -0.000002698 0.000000361 29 6 0.000000242 -0.000002178 0.000000695 30 6 0.000000240 -0.000001638 0.000000515 31 6 0.000000415 -0.000003124 0.000000900 32 1 -0.000000244 0.000002778 -0.000000933 33 1 -0.000000563 0.000002295 0.000000122 34 1 -0.000000002 0.000000665 -0.000000317 35 1 -0.000000640 0.000000467 0.000001313 36 1 -0.000000164 0.000000305 0.000000145 37 1 0.000000654 -0.000001199 -0.000000894 38 1 0.000000701 -0.000002029 -0.000000643 39 1 0.000000717 -0.000002937 -0.000000219 40 1 0.000000058 -0.000002238 0.000001100 41 1 0.000000044 -0.000001320 0.000000670 42 1 -0.000000266 0.000001264 -0.000000055 43 1 0.000000027 0.000001285 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000073 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 9.09D-12 DEPred=-2.77D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.36736498D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32901 0.67099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 0.00000 -0.00000 0.00000 2.60707 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 -0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 -0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 -0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 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-0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.626205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606829 5.318277 7.278275 2 9 0 -1.117587 7.949361 3.830009 3 9 0 3.886692 9.618561 3.858108 4 8 0 3.104095 5.630773 4.900760 5 1 0 3.259501 5.388348 3.966187 6 7 0 5.281252 7.428703 0.957491 7 7 0 4.376836 6.028878 2.470983 8 7 0 4.959887 7.077847 3.090271 9 7 0 2.045529 7.545526 8.477221 10 7 0 -0.362071 9.394117 15.463715 11 6 0 4.592467 6.285997 1.193334 12 6 0 5.490411 7.901363 2.173729 13 6 0 4.932935 7.176722 4.541277 14 6 0 3.528687 6.933775 5.059555 15 6 0 2.414499 8.012837 4.918586 16 6 0 1.056033 7.523327 4.579229 17 6 0 0.112343 8.380432 4.146411 18 6 0 0.347005 9.811564 4.260680 19 6 0 1.636144 10.187594 4.203204 20 6 0 2.660896 9.352325 4.356316 21 6 0 3.059345 7.586274 6.291725 22 6 0 2.276069 6.926762 7.357083 23 6 0 0.975925 5.536116 8.857417 24 6 0 1.308884 6.770027 9.345533 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334610 6.521072 11.642169 27 6 0 -0.006413 7.050537 12.876473 28 6 0 0.270966 8.394682 13.152906 29 6 0 0.890081 9.199491 12.190657 30 6 0 1.225458 8.659659 10.957984 31 6 0 -0.079693 8.948472 14.433016 32 1 0 4.240160 5.626629 0.413500 33 1 0 6.002620 8.815467 2.436783 34 1 0 0.824406 6.471841 4.695388 35 1 0 -0.477020 10.448589 4.576541 36 1 0 3.686047 8.378499 6.689135 37 1 0 0.399308 4.753534 9.328249 38 1 0 0.125889 5.475457 11.443462 39 1 0 -0.481486 6.430893 13.628529 40 1 0 1.103160 10.239262 12.412123 41 1 0 1.704724 9.273127 10.204446 42 1 0 5.314115 8.155710 4.821087 43 1 0 5.575876 6.399901 4.964204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073089 4.277821 0.977930 0.000000 6 N 7.609704 7.033320 3.892795 4.849942 4.159661 7 N 5.593563 5.976946 3.879456 2.771673 1.973411 8 N 5.646102 6.184048 2.862962 2.969151 2.552048 9 N 2.567209 5.636041 5.387352 4.192602 5.145538 10 N 9.353634 11.747393 12.360925 11.736826 12.702563 11 C 6.846680 6.505655 4.324942 4.048405 3.204885 12 C 6.914545 6.812577 2.890988 4.276305 3.808558 13 C 4.691263 6.140984 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963058 1.379605 1.912135 15 C 3.671663 3.696574 2.422873 2.479938 2.917025 16 C 3.528522 2.338260 3.594808 2.807081 3.128774 17 C 4.628051 1.341141 3.982686 4.132826 4.346223 18 C 5.557217 2.407968 3.567729 5.048788 5.304168 19 C 5.759094 3.568192 2.346882 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000286 4.699225 2.898057 3.851237 23 C 1.714405 5.956625 7.080396 4.493684 5.400063 24 C 2.543601 6.140000 6.698588 4.927138 5.886536 25 C 3.989322 7.170780 7.764348 6.382784 7.345898 26 C 4.702002 8.073334 9.099633 7.342293 8.292089 27 C 6.078083 9.158663 10.152927 8.677729 9.634431 28 C 6.764621 9.436250 10.048116 9.152253 10.117569 29 C 6.301512 8.688728 8.864912 8.413097 9.369144 30 C 4.985031 7.536737 7.642637 7.028043 7.982733 31 C 8.198353 10.700430 11.314147 10.583361 11.548992 32 H 7.358984 6.765580 5.284485 4.628841 3.693245 33 H 7.415750 7.306748 2.672504 4.961341 4.648540 34 H 2.934996 2.589070 4.469953 2.438557 2.763219 35 H 6.161322 2.685848 4.499675 6.011727 6.319822 36 H 3.746357 5.606573 3.097213 3.329707 4.066619 37 H 2.445289 6.537960 8.108809 5.261946 6.110270 38 H 4.423423 8.101302 9.425844 7.190325 8.107820 39 H 6.776777 9.935863 11.167065 9.469453 10.413584 40 H 7.129247 9.155766 9.016900 9.036729 9.975720 41 H 4.920661 7.095861 6.719845 6.584381 7.511639 42 H 5.275677 6.510884 2.259380 3.356463 3.551138 43 H 4.719976 6.963453 3.799548 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688865 14.233522 13.667131 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431647 1.454621 4.895384 12.339107 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924405 3.711822 3.270466 3.608102 10.991679 16 C 5.565826 4.207827 4.201848 4.021683 11.134761 17 C 6.147571 5.150026 5.129410 4.815619 11.372510 18 C 6.398115 5.809584 5.488328 5.079284 11.233212 19 C 5.606510 5.273225 4.685768 5.041363 11.463925 20 C 4.703042 4.188584 3.472965 4.541481 11.511489 21 C 5.780636 4.331204 3.757641 2.409538 9.954887 22 C 7.087866 5.393829 5.042955 1.300279 8.874971 23 C 9.193833 7.252279 7.176968 2.307884 7.766439 24 C 9.304452 7.564461 7.249337 1.377683 6.863679 25 C 10.632736 8.976960 8.576167 2.459519 5.388707 26 C 11.809124 10.034564 9.738488 3.740808 4.831560 27 C 13.044713 11.337146 10.974271 4.879436 3.508943 28 C 13.219843 11.685833 11.179297 5.072690 2.596043 29 C 12.190246 10.801958 10.192238 4.226141 3.509797 30 C 10.861611 9.427692 8.851497 2.840422 4.833351 31 C 14.582154 13.094843 12.552071 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.331999 14.510171 34 H 5.894993 4.214730 4.477259 4.116576 11.220708 35 H 7.441433 6.893993 6.567409 5.477803 10.938724 36 H 6.024827 4.877573 4.033136 2.565618 9.716583 37 H 10.052835 8.029279 8.069305 3.351046 7.730372 38 H 11.846878 9.943953 9.783199 4.094971 5.635285 39 H 13.955644 12.176032 11.877794 5.845014 3.487529 40 H 12.512565 11.281425 10.571935 4.860836 3.489038 41 H 10.084624 8.801806 8.125690 2.466590 5.652096 42 H 3.931538 3.305283 2.069538 4.941993 12.125109 43 H 4.147166 2.791327 2.085828 5.110489 12.428366 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647906 4.124064 2.680293 1.557453 0.000000 16 C 5.049914 5.058957 3.892549 2.586948 1.483311 17 C 5.760107 5.748443 4.984270 3.820740 2.455871 18 C 6.313650 5.870166 5.296402 4.363825 2.818296 19 C 5.746445 4.919451 4.477552 3.860361 2.418093 20 C 4.810176 3.856829 3.151130 2.664017 1.473461 21 C 5.480399 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031585 4.829488 4.729146 25 C 10.202451 9.648817 7.308520 6.184284 5.972968 26 C 11.285511 10.869169 8.485112 7.328250 7.194293 27 C 12.578949 12.061828 9.689611 8.579905 8.373458 28 C 12.890047 12.166689 9.868006 8.845866 8.517310 29 C 11.963997 11.098964 8.885340 7.933998 7.524295 30 C 10.598086 9.794283 7.557686 6.563155 6.189226 31 C 14.290103 13.506022 11.229962 10.244081 9.880323 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873779 4.066945 4.436009 34 H 5.147544 5.493078 4.171405 2.767514 2.225507 35 H 7.380580 6.918966 6.322497 5.350972 3.796151 36 H 5.950126 4.885927 2.759038 2.183465 2.210291 37 H 9.279432 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981396 8.581500 7.379701 7.365462 39 H 13.431310 13.001472 10.604262 9.474265 9.314096 40 H 12.396160 11.381496 9.273432 8.418413 7.926517 41 H 9.922810 8.983629 6.847463 5.938798 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626884 2.650190 22 C 3.092062 4.135611 4.650923 4.581427 3.877634 23 C 4.717872 5.570412 6.309120 6.613156 6.136977 24 C 4.832086 5.572790 6.002657 6.183075 5.778277 25 C 6.092423 6.659712 6.901213 7.105751 6.848086 26 C 7.170083 7.726125 8.081700 8.394973 8.155443 27 C 8.378340 8.831574 9.054285 9.368282 9.219861 28 C 8.653528 9.007904 9.004723 9.229053 9.165634 29 C 7.795569 8.123154 7.972083 8.082843 8.033432 30 C 6.481394 6.907570 6.852186 6.937601 6.791339 31 C 10.020880 10.304067 10.217800 10.446463 10.450541 32 H 5.575789 6.209423 6.889929 6.476508 5.649840 33 H 5.543322 6.148776 6.025345 4.906026 3.891008 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727877 37 H 5.536807 6.331523 7.160074 7.571318 7.140293 38 H 7.223340 7.854045 8.393037 8.769631 8.466640 39 H 9.243766 9.698655 9.993595 10.365033 10.216813 40 H 8.290522 8.529886 8.197604 8.226365 8.252831 41 H 5.926691 6.327114 6.120594 6.070903 5.926311 42 H 4.311573 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401154 27 C 7.283185 5.974003 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421893 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003435 6.454745 8.788990 8.599175 9.773286 34 H 2.963984 3.065762 4.268609 4.684814 6.032762 35 H 4.862158 5.264425 6.676027 6.282082 6.995325 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156444 5.896753 4.634856 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343640 43 H 3.082649 4.110010 6.087921 6.127011 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922095 13.243360 13.627513 12.754991 11.378658 33 H 11.051231 12.174176 12.159943 11.019237 9.770180 34 H 6.964200 8.243500 8.690986 7.976430 6.645863 35 H 8.124483 8.980930 8.850540 7.836068 6.842625 36 H 6.262164 7.326724 7.310498 6.225608 4.935243 37 H 2.912491 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716927 9.742160 8.658644 7.391387 43 H 8.490039 9.705116 9.958719 9.056269 7.743258 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088235 5.542231 6.116190 0.000000 35 H 9.977892 7.926790 7.016508 4.185971 0.000000 36 H 8.629795 6.874840 4.862093 3.974841 5.106804 37 H 6.624621 9.746137 9.766714 4.959505 7.468623 38 H 4.587105 11.773281 11.261079 6.856909 8.500008 39 H 2.673357 14.056237 13.152376 9.028180 9.903554 40 H 2.673816 13.231935 11.204432 8.591807 7.996069 41 H 4.601125 10.751187 8.889205 6.242746 6.149393 42 H 11.050377 5.193886 2.567922 4.796739 6.233325 43 H 11.319854 4.805309 3.522063 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611051 2.251679 0.000000 39 H 8.325665 4.699122 2.460952 0.000000 40 H 6.548765 6.332369 4.958548 4.300514 0.000000 41 H 4.133209 4.785244 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829343 10.683400 8.927326 43 H 3.234454 6.967946 8.516909 10.571809 9.498283 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120491 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488498330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000004 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1931 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000252 -0.000000826 2 9 -0.000000341 0.000000613 0.000000341 3 9 -0.000000539 0.000001445 0.000000687 4 8 0.000000140 0.000000909 -0.000000829 5 1 0.000000113 0.000001286 -0.000000905 6 7 -0.000000472 0.000002765 -0.000000312 7 7 -0.000000120 0.000001985 -0.000000813 8 7 -0.000000247 0.000001904 -0.000000445 9 7 0.000000099 -0.000000589 0.000000093 10 7 0.000000503 -0.000003628 0.000000938 11 6 -0.000000294 0.000002502 -0.000000684 12 6 -0.000000418 0.000002349 -0.000000144 13 6 -0.000000132 0.000001334 -0.000000367 14 6 -0.000000048 0.000000897 -0.000000377 15 6 -0.000000303 0.000000752 0.000000194 16 6 -0.000000166 0.000000682 0.000000127 17 6 -0.000000296 0.000000661 0.000000482 18 6 -0.000000578 0.000000753 0.000000938 19 6 -0.000000647 0.000000901 0.000001024 20 6 -0.000000508 0.000001070 0.000000564 21 6 -0.000000056 0.000000396 -0.000000128 22 6 0.000000123 -0.000000198 -0.000000277 23 6 0.000000510 -0.000000863 -0.000000673 24 6 0.000000339 -0.000001054 -0.000000203 25 6 0.000000352 -0.000001614 -0.000000018 26 6 0.000000646 -0.000002064 -0.000000280 27 6 0.000000646 -0.000002646 -0.000000007 28 6 0.000000414 -0.000002632 0.000000448 29 6 0.000000155 -0.000002167 0.000000669 30 6 0.000000086 -0.000001688 0.000000456 31 6 0.000000363 -0.000003181 0.000000689 32 1 -0.000000229 0.000002787 -0.000000907 33 1 -0.000000587 0.000002283 0.000000130 34 1 -0.000000006 0.000000647 -0.000000308 35 1 -0.000000673 0.000000466 0.000001287 36 1 -0.000000139 0.000000338 0.000000178 37 1 0.000000662 -0.000001188 -0.000000917 38 1 0.000000748 -0.000002033 -0.000000609 39 1 0.000000781 -0.000002963 -0.000000185 40 1 0.000000014 -0.000002232 0.000001083 41 1 -0.000000027 -0.000001305 0.000000666 42 1 -0.000000267 0.000001295 -0.000000053 43 1 0.000000026 0.000001275 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000076 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.77D-11 DEPred=-4.63D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 7.87D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.55236441D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52009 0.47991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74883 R13 2.45717 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0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.705813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318274 7.278278 2 9 0 -1.117582 7.949359 3.829999 3 9 0 3.886699 9.618561 3.858120 4 8 0 3.104094 5.630771 4.900761 5 1 0 3.259497 5.388348 3.966187 6 7 0 5.281247 7.428711 0.957492 7 7 0 4.376827 6.028884 2.470980 8 7 0 4.959885 7.077848 3.090271 9 7 0 2.045528 7.545524 8.477221 10 7 0 -0.362071 9.394120 15.463714 11 6 0 4.592457 6.286007 1.193332 12 6 0 5.490411 7.901365 2.173732 13 6 0 4.932935 7.176717 4.541278 14 6 0 3.528687 6.933773 5.059556 15 6 0 2.414500 8.012836 4.918589 16 6 0 1.056036 7.523327 4.579229 17 6 0 0.112347 8.380431 4.146405 18 6 0 0.347010 9.811563 4.260671 19 6 0 1.636148 10.187593 4.203201 20 6 0 2.660900 9.352324 4.356320 21 6 0 3.059346 7.586271 6.291727 22 6 0 2.276070 6.926760 7.357084 23 6 0 0.975928 5.536114 8.857420 24 6 0 1.308884 6.770025 9.345535 25 6 0 0.949585 7.317670 10.667250 26 6 0 0.334615 6.521071 11.642172 27 6 0 -0.006409 7.050537 12.876476 28 6 0 0.270964 8.394684 13.152906 29 6 0 0.890075 9.199494 12.190654 30 6 0 1.225452 8.659660 10.957982 31 6 0 -0.079694 8.948474 14.433016 32 1 0 4.240144 5.626644 0.413495 33 1 0 6.002624 8.815465 2.436788 34 1 0 0.824407 6.471841 4.695390 35 1 0 -0.477017 10.448589 4.576528 36 1 0 3.686049 8.378495 6.689137 37 1 0 0.399310 4.753531 9.328252 38 1 0 0.125898 5.475454 11.443467 39 1 0 -0.481479 6.430893 13.628534 40 1 0 1.103150 10.239266 12.412118 41 1 0 1.704714 9.273129 10.204442 42 1 0 5.314119 8.155703 4.821090 43 1 0 5.575875 6.399893 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122076 0.000000 3 F 5.948760 5.275400 0.000000 4 O 2.827019 4.934058 4.195478 0.000000 5 H 3.702184 5.073080 4.277822 0.977930 0.000000 6 N 7.609705 7.033305 3.892794 4.849943 4.159663 7 N 5.593564 5.976929 3.879454 2.771674 1.973412 8 N 5.646102 6.184039 2.862960 2.969152 2.552050 9 N 2.567209 5.636047 5.387345 4.192602 5.145538 10 N 9.353634 11.747402 12.360916 11.736826 12.702563 11 C 6.846681 6.505635 4.324940 4.048405 3.204886 12 C 6.914546 6.812568 2.890989 4.276306 3.808560 13 C 4.691263 6.140981 2.742975 2.421536 2.515828 14 C 3.350536 4.912336 2.963057 1.379605 1.912134 15 C 3.671665 3.696574 2.422873 2.479938 2.917024 16 C 3.528526 2.338260 3.594810 2.807079 3.128769 17 C 4.628058 1.341141 3.982688 4.132824 4.346216 18 C 5.557225 2.407968 3.567730 5.048787 5.304162 19 C 5.759099 3.568193 2.346882 4.837983 5.071902 20 C 5.091411 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861961 3.276760 2.400160 3.206097 22 C 1.743937 5.000291 4.699220 2.898058 3.851237 23 C 1.714405 5.956634 7.080393 4.493685 5.400064 24 C 2.543601 6.140008 6.698582 4.927139 5.886536 25 C 3.989322 7.170788 7.764341 6.382784 7.345899 26 C 4.702002 8.073346 9.099627 7.342294 8.292089 27 C 6.078083 9.158675 10.152919 8.677730 9.634431 28 C 6.764621 9.436258 10.048107 9.152254 10.117569 29 C 6.301511 8.688732 8.864903 8.413097 9.369144 30 C 4.985031 7.536741 7.642628 7.028043 7.982733 31 C 8.198353 10.700439 11.314138 10.583362 11.548992 32 H 7.358985 6.765555 5.284483 4.628842 3.693246 33 H 7.415751 7.306744 2.672506 4.961342 4.648542 34 H 2.934998 2.589069 4.469955 2.438555 2.763216 35 H 6.161331 2.685847 4.499675 6.011726 6.319817 36 H 3.746356 5.606576 3.097205 3.329707 4.066618 37 H 2.445289 6.537971 8.108806 5.261947 6.110271 38 H 4.423423 8.101317 9.425839 7.190326 8.107821 39 H 6.776777 9.935877 11.167058 9.469454 10.413585 40 H 7.129247 9.155768 9.016889 9.036730 9.975720 41 H 4.920660 7.095861 6.719835 6.584381 7.511638 42 H 5.275676 6.510884 2.259379 3.356462 3.551139 43 H 4.719975 6.963449 3.799546 2.589454 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618919 6.142592 0.000000 10 N 15.688861 14.233521 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422436 12 C 1.321511 2.198775 1.341523 7.192206 14.598065 13 C 3.609480 2.431647 1.454621 4.895385 12.339108 14 C 4.488136 2.870347 2.438682 3.775505 11.377074 15 C 4.924401 3.711816 3.270464 3.608100 10.991677 16 C 5.565819 4.207817 4.201843 4.021683 11.134762 17 C 6.147557 5.150011 5.129402 4.815624 11.372516 18 C 6.398099 5.809568 5.488320 5.079290 11.233220 19 C 5.606496 5.273213 4.685761 5.041366 11.463928 20 C 4.703035 4.188576 3.472961 4.541480 11.511486 21 C 5.780634 4.331202 3.757640 2.409538 9.954887 22 C 7.087865 5.393828 5.042954 1.300279 8.874971 23 C 9.193833 7.252279 7.176968 2.307884 7.766439 24 C 9.304450 7.564461 7.249337 1.377683 6.863679 25 C 10.632734 8.976959 8.576166 2.459519 5.388707 26 C 11.809122 10.034564 9.738487 3.740808 4.831560 27 C 13.044711 11.337145 10.974271 4.879436 3.508943 28 C 13.219840 11.685832 11.179296 5.072689 2.596043 29 C 12.190242 10.801957 10.192238 4.226141 3.509797 30 C 10.861607 9.427690 8.851497 2.840422 4.833351 31 C 14.582151 13.094842 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574504 16.182810 33 H 2.152160 3.226364 2.129239 7.331998 14.510169 34 H 5.894990 4.214724 4.477257 4.116574 11.220706 35 H 7.441416 6.893977 6.567401 5.477813 10.938736 36 H 6.024824 4.877570 4.033135 2.565618 9.716583 37 H 10.052836 8.029280 8.069306 3.351046 7.730373 38 H 11.846878 9.943953 9.783199 4.094971 5.635285 39 H 13.955642 12.176032 11.877793 5.845014 3.487529 40 H 12.512560 11.281422 10.571934 4.860836 3.489038 41 H 10.084620 8.801804 8.125689 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125108 43 H 4.147166 2.791328 2.085828 5.110493 12.428370 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647900 4.124063 2.680293 1.557454 0.000000 16 C 5.049904 5.058954 3.892548 2.586947 1.483311 17 C 5.760090 5.748436 4.984268 3.820739 2.455871 18 C 6.313631 5.870157 5.296401 4.363825 2.818296 19 C 5.746429 4.919443 4.477552 3.860362 2.418094 20 C 4.810167 3.856826 3.151130 2.664017 1.473461 21 C 5.480396 4.792415 2.596563 1.471149 1.575846 22 C 6.615743 6.176487 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870117 24 C 8.801962 8.378535 6.031586 4.829488 4.729145 25 C 10.202449 9.648816 7.308521 6.184284 5.972967 26 C 11.285510 10.869168 8.485112 7.328250 7.194293 27 C 12.578947 12.061827 9.689611 8.579905 8.373457 28 C 12.890044 12.166686 9.868007 8.845865 8.517308 29 C 11.963993 11.098962 8.885342 7.933998 7.524291 30 C 10.598082 9.794281 7.557688 6.563155 6.189223 31 C 14.290100 13.506019 11.229963 10.244080 9.880321 32 H 1.080290 3.136232 4.463325 4.878590 5.415049 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147538 5.493077 4.171404 2.767514 2.225507 35 H 7.380560 6.918957 6.322497 5.350973 3.796152 36 H 5.950122 4.885925 2.759039 2.183465 2.210290 37 H 9.279434 9.328201 7.024294 5.724353 5.842019 38 H 11.210371 10.981395 8.581499 7.379701 7.365463 39 H 13.431309 13.001471 10.604261 9.474265 9.314096 40 H 12.396156 11.381493 9.273434 8.418413 7.926513 41 H 9.922805 8.983627 6.847466 5.938798 5.480181 42 H 4.144538 2.665385 1.087202 2.176636 2.904773 43 H 3.898658 3.169928 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752498 2.364536 1.344091 0.000000 20 C 2.443463 2.735646 2.360961 1.330878 0.000000 21 C 2.636260 3.730670 4.053872 3.626887 2.650190 22 C 3.092064 4.135616 4.650929 4.581432 3.877634 23 C 4.717876 5.570420 6.309128 6.613162 6.136978 24 C 4.832087 5.572796 6.002665 6.183079 5.778277 25 C 6.092424 6.659718 6.901221 7.105755 6.848084 26 C 7.170086 7.726134 8.081710 8.394979 8.155443 27 C 8.378342 8.831583 9.054295 9.368287 9.219860 28 C 8.653528 9.007909 9.004730 9.229056 9.165632 29 C 7.795568 8.123156 7.972087 8.082844 8.033429 30 C 6.481392 6.907572 6.852190 6.937602 6.791336 31 C 10.020880 10.304073 10.217807 10.446466 10.450539 32 H 5.575777 6.209401 6.889906 6.476489 5.649829 33 H 5.543322 6.148773 6.025341 4.906023 3.891008 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385982 4.370390 3.695241 2.727877 37 H 5.536811 6.331532 7.160084 7.571324 7.140294 38 H 7.223345 7.854056 8.393050 8.769639 8.466642 39 H 9.243770 9.698665 9.993606 10.365039 10.216813 40 H 8.290518 8.529886 8.197607 8.226364 8.252826 41 H 5.926687 6.327113 6.120595 6.070901 5.926306 42 H 4.311574 5.250155 5.265749 4.247097 2.947454 43 H 4.673249 5.868685 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401154 27 C 7.283185 5.974003 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621617 5.705809 4.230831 32 H 6.307775 7.332211 9.053351 9.470002 10.900772 33 H 5.003435 6.454745 8.788990 8.599175 9.773285 34 H 2.963983 3.065761 4.268611 4.684813 6.032761 35 H 4.862164 5.264434 6.676039 6.282094 6.995337 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068352 4.654513 3.406394 40 H 6.951566 6.156444 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038673 2.675805 2.146679 42 H 2.751550 4.143828 6.478743 6.199404 7.343639 43 H 3.082651 4.110012 6.087922 6.127014 7.400652 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922094 13.243359 13.627510 12.754987 11.378653 33 H 11.051229 12.174175 12.159941 11.019235 9.770179 34 H 6.964201 8.243500 8.690984 7.976427 6.645859 35 H 8.124498 8.980945 8.850552 7.836077 6.842633 36 H 6.262163 7.326723 7.310498 6.225608 4.935243 37 H 2.912491 4.246261 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602014 9.716925 9.742160 8.658645 7.391388 43 H 8.490041 9.705119 9.958723 9.056275 7.743264 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088234 5.542224 6.116191 0.000000 35 H 9.977904 7.926764 7.016504 4.185971 0.000000 36 H 8.629795 6.874837 4.862092 3.974840 5.106812 37 H 6.624621 9.746139 9.766715 4.959507 7.468635 38 H 4.587105 11.773282 11.261077 6.856912 8.500025 39 H 2.673357 14.056236 13.152374 9.028182 9.903571 40 H 2.673816 13.231929 11.204430 8.591802 7.996075 41 H 4.601125 10.751181 8.889203 6.242741 6.149397 42 H 11.050376 5.193886 2.567922 4.796739 6.233329 43 H 11.319858 4.805310 3.522062 4.759610 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611050 2.251680 0.000000 39 H 8.325663 4.699123 2.460952 0.000000 40 H 6.548766 6.332369 4.958549 4.300514 0.000000 41 H 4.133210 4.785243 4.295367 4.958039 2.483773 42 H 2.487940 7.486296 8.829340 10.683398 8.927328 43 H 3.234457 6.967946 8.516909 10.571810 9.498290 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120499 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489850299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000002 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2414 2000. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3248 240. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000000332 -0.000000842 2 9 -0.000000288 0.000000641 0.000000446 3 9 -0.000000513 0.000001416 0.000000539 4 8 0.000000109 0.000000881 -0.000000787 5 1 0.000000113 0.000001289 -0.000000948 6 7 -0.000000473 0.000002706 -0.000000237 7 7 -0.000000176 0.000001960 -0.000000834 8 7 -0.000000192 0.000001940 -0.000000358 9 7 0.000000079 -0.000000645 0.000000188 10 7 0.000000389 -0.000003607 0.000000932 11 6 -0.000000221 0.000002509 -0.000000719 12 6 -0.000000497 0.000002383 -0.000000268 13 6 -0.000000133 0.000001326 -0.000000387 14 6 -0.000000041 0.000000941 -0.000000398 15 6 -0.000000193 0.000000643 0.000000155 16 6 -0.000000257 0.000000698 0.000000031 17 6 -0.000000413 0.000000695 0.000000448 18 6 -0.000000411 0.000000818 0.000001011 19 6 -0.000000768 0.000000796 0.000001043 20 6 -0.000000568 0.000001249 0.000000626 21 6 -0.000000030 0.000000413 -0.000000118 22 6 0.000000108 -0.000000148 -0.000000213 23 6 0.000000495 -0.000000817 -0.000000649 24 6 0.000000390 -0.000001014 -0.000000302 25 6 0.000000376 -0.000001626 -0.000000031 26 6 0.000000583 -0.000002029 -0.000000304 27 6 0.000000595 -0.000002490 0.000000016 28 6 0.000000364 -0.000002612 0.000000552 29 6 0.000000162 -0.000002249 0.000000781 30 6 0.000000174 -0.000001732 0.000000486 31 6 0.000000516 -0.000003277 0.000000497 32 1 -0.000000213 0.000002770 -0.000000902 33 1 -0.000000585 0.000002294 0.000000145 34 1 -0.000000002 0.000000556 -0.000000309 35 1 -0.000000660 0.000000442 0.000001317 36 1 -0.000000119 0.000000370 0.000000190 37 1 0.000000660 -0.000001187 -0.000000931 38 1 0.000000705 -0.000002035 -0.000000627 39 1 0.000000745 -0.000002948 -0.000000226 40 1 0.000000045 -0.000002253 0.000001082 41 1 0.000000010 -0.000001320 0.000000680 42 1 -0.000000259 0.000001320 -0.000000043 43 1 0.000000030 0.000001265 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003607 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000045 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -2.73D-12 DEPred=-7.71D-12 R= 3.54D-01 Trust test= 3.54D-01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.19544754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91717 0.08283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 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-0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.439742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606814 5.318285 7.278268 2 9 0 -1.117594 7.949363 3.830008 3 9 0 3.886683 9.618562 3.858093 4 8 0 3.104093 5.630776 4.900760 5 1 0 3.259505 5.388348 3.966188 6 7 0 5.281267 7.428692 0.957494 7 7 0 4.376853 6.028868 2.470989 8 7 0 4.959892 7.077846 3.090275 9 7 0 2.045524 7.545529 8.477219 10 7 0 -0.362053 9.394107 15.463724 11 6 0 4.592490 6.285981 1.193340 12 6 0 5.490414 7.901361 2.173731 13 6 0 4.932932 7.176728 4.541280 14 6 0 3.528682 6.933780 5.059553 15 6 0 2.414494 8.012839 4.918580 16 6 0 1.056028 7.523328 4.579222 17 6 0 0.112336 8.380434 4.146409 18 6 0 0.346999 9.811566 4.260682 19 6 0 1.636136 10.187595 4.203203 20 6 0 2.660890 9.352328 4.356310 21 6 0 3.059337 7.586279 6.291721 22 6 0 2.276060 6.926768 7.357079 23 6 0 0.975913 5.536123 8.857411 24 6 0 1.308878 6.770031 9.345530 25 6 0 0.949584 7.317671 10.667248 26 6 0 0.334610 6.521072 11.642167 27 6 0 -0.006408 7.050534 12.876474 28 6 0 0.270974 8.394678 13.152911 29 6 0 0.890088 9.199488 12.190661 30 6 0 1.225460 8.659658 10.957986 31 6 0 -0.079679 8.948464 14.433023 32 1 0 4.240193 5.626606 0.413508 33 1 0 6.002614 8.815470 2.436783 34 1 0 0.824403 6.471842 4.695377 35 1 0 -0.477025 10.448590 4.576550 36 1 0 3.686037 8.378506 6.689132 37 1 0 0.399293 4.753542 9.328241 38 1 0 0.125886 5.475458 11.443458 39 1 0 -0.481481 6.430890 13.628530 40 1 0 1.103171 10.239258 12.412129 41 1 0 1.704725 9.273128 10.204448 42 1 0 5.314107 8.155719 4.821087 43 1 0 5.575874 6.399911 4.964214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122057 0.000000 3 F 5.948763 5.275395 0.000000 4 O 2.827019 4.934065 4.195478 0.000000 5 H 3.702184 5.073100 4.277820 0.977930 0.000000 6 N 7.609704 7.033338 3.892797 4.849941 4.159659 7 N 5.593565 5.976971 3.879462 2.771674 1.973411 8 N 5.646102 6.184059 2.862964 2.969151 2.552047 9 N 2.567210 5.636041 5.387361 4.192601 5.145539 10 N 9.353633 11.747403 12.360939 11.736824 12.702563 11 C 6.846681 6.505683 4.324947 4.048404 3.204884 12 C 6.914545 6.812586 2.890988 4.276303 3.808555 13 C 4.691265 6.140988 2.742980 2.421537 2.515828 14 C 3.350537 4.912339 2.963061 1.379605 1.912135 15 C 3.671660 3.696575 2.422874 2.479937 2.917027 16 C 3.528516 2.338260 3.594807 2.807082 3.128780 17 C 4.628040 1.341141 3.982685 4.132829 4.346232 18 C 5.557205 2.407968 3.567729 5.048790 5.304176 19 C 5.759085 3.568191 2.346883 4.837983 5.071910 20 C 5.091406 4.064756 1.349692 3.787189 4.027861 21 C 2.868256 4.861956 3.276770 2.400160 3.206099 22 C 1.743937 5.000282 4.699230 2.898057 3.851238 23 C 1.714405 5.956617 7.080401 4.493684 5.400064 24 C 2.543601 6.139998 6.698596 4.927138 5.886537 25 C 3.989321 7.170782 7.764358 6.382783 7.345899 26 C 4.702002 8.073336 9.099642 7.342291 8.292088 27 C 6.078083 9.158667 10.152937 8.677727 9.634430 28 C 6.764621 9.436257 10.048128 9.152252 10.117569 29 C 6.301511 8.688736 8.864926 8.413096 9.369145 30 C 4.985031 7.536743 7.642650 7.028042 7.982734 31 C 8.198353 10.700439 11.314160 10.583360 11.548992 32 H 7.358986 6.765616 5.284492 4.628841 3.693245 33 H 7.415749 7.306749 2.672498 4.961339 4.648537 34 H 2.934993 2.589070 4.469950 2.438558 2.763223 35 H 6.161306 2.685849 4.499675 6.011726 6.319830 36 H 3.746358 5.606570 3.097222 3.329707 4.066619 37 H 2.445288 6.537950 8.108812 5.261946 6.110271 38 H 4.423422 8.101301 9.425852 7.190323 8.107819 39 H 6.776777 9.935867 11.167075 9.469451 10.413583 40 H 7.129247 9.155775 9.016915 9.036729 9.975722 41 H 4.920661 7.095867 6.719859 6.584381 7.511641 42 H 5.275679 6.510883 2.259382 3.356463 3.551138 43 H 4.719979 6.963457 3.799551 2.589459 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618923 6.142592 0.000000 10 N 15.688869 14.233524 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422445 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895381 12.339101 14 C 4.488137 2.870352 2.438683 3.775505 11.377074 15 C 4.924410 3.711831 3.270469 3.608105 10.991686 16 C 5.565834 4.207842 4.201854 4.021687 11.134772 17 C 6.147588 5.150048 5.129421 4.815619 11.372519 18 C 6.398136 5.809607 5.488340 5.079281 11.233217 19 C 5.606527 5.273244 4.685777 5.041361 11.463931 20 C 4.703052 4.188597 3.472970 4.541485 11.511498 21 C 5.780639 4.331209 3.757642 2.409539 9.954887 22 C 7.087868 5.393832 5.042955 1.300279 8.874971 23 C 9.193833 7.252280 7.176968 2.307883 7.766438 24 C 9.304454 7.564463 7.249337 1.377683 6.863678 25 C 10.632738 8.976962 8.576166 2.459519 5.388706 26 C 11.809125 10.034565 9.738486 3.740807 4.831560 27 C 13.044715 11.337146 10.974269 4.879436 3.508943 28 C 13.219847 11.685835 11.179296 5.072689 2.596043 29 C 12.190251 10.801962 10.192238 4.226141 3.509797 30 C 10.861615 9.427696 8.851497 2.840422 4.833351 31 C 14.582158 13.094845 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574513 16.182823 33 H 2.152160 3.226364 2.129239 7.331997 14.510169 34 H 5.894995 4.214740 4.477262 4.116584 11.220722 35 H 7.441457 6.894016 6.567420 5.477795 10.938725 36 H 6.024830 4.877576 4.033138 2.565616 9.716580 37 H 10.052836 8.029280 8.069305 3.351046 7.730371 38 H 11.846878 9.943952 9.783197 4.094971 5.635285 39 H 13.955645 12.176032 11.877791 5.845014 3.487529 40 H 12.512571 11.281429 10.571935 4.860836 3.489038 41 H 10.084630 8.801811 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125103 43 H 4.147166 2.791324 2.085827 5.110481 12.428351 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061888 3.621129 1.516426 0.000000 15 C 4.647915 4.124065 2.680292 1.557452 0.000000 16 C 5.049929 5.058960 3.892551 2.586949 1.483312 17 C 5.760133 5.748452 4.984273 3.820741 2.455872 18 C 6.313679 5.870177 5.296404 4.363824 2.818295 19 C 5.746468 4.919460 4.477553 3.860360 2.418092 20 C 4.810191 3.856833 3.151130 2.664017 1.473462 21 C 5.480404 4.792417 2.596562 1.471149 1.575846 22 C 6.615748 6.176488 3.879455 2.616818 2.673011 23 C 8.507638 8.405156 6.081001 4.784747 4.870115 24 C 8.801967 8.378536 6.031583 4.829488 4.729149 25 C 10.202455 9.648817 7.308516 6.184284 5.972973 26 C 11.285513 10.869168 8.485107 7.328250 7.194297 27 C 12.578952 12.061827 9.689606 8.579904 8.373462 28 C 12.890052 12.166689 9.868001 8.845865 8.517316 29 C 11.964003 11.098965 8.885335 7.933998 7.524302 30 C 10.598092 9.794284 7.557681 6.563155 6.189233 31 C 14.290108 13.506021 11.229956 10.244080 9.880330 32 H 1.080290 3.136232 4.463325 4.878595 5.415068 33 H 3.151653 1.080343 2.873779 4.066943 4.436005 34 H 5.147552 5.493077 4.171406 2.767515 2.225507 35 H 7.380610 6.918978 6.322497 5.350970 3.796150 36 H 5.950130 4.885928 2.759037 2.183466 2.210291 37 H 9.279434 9.328199 7.024294 5.724353 5.842017 38 H 11.210371 10.981394 8.581496 7.379700 7.365464 39 H 13.431312 13.001471 10.604256 9.474264 9.314100 40 H 12.396168 11.381497 9.273426 8.418413 7.926525 41 H 9.922818 8.983630 6.847459 5.938798 5.480192 42 H 4.144538 2.665384 1.087203 2.176636 2.904768 43 H 3.898655 3.169929 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730665 4.053863 3.626879 2.650190 22 C 3.092062 4.135607 4.650915 4.581422 3.877635 23 C 4.717871 5.570405 6.309110 6.613149 6.136976 24 C 4.832089 5.572788 6.002652 6.183071 5.778280 25 C 6.092429 6.659714 6.901211 7.105751 6.848090 26 C 7.170088 7.726126 8.081697 8.394972 8.155447 27 C 8.378347 8.831578 9.054284 9.368283 9.219866 28 C 8.653537 9.007910 9.004725 9.229056 9.165641 29 C 7.795579 8.123161 7.972086 8.082848 8.033440 30 C 6.481403 6.907575 6.852187 6.937603 6.791346 31 C 10.020890 10.304074 10.217804 10.446468 10.450549 32 H 5.575808 6.209455 6.889965 6.476537 5.649857 33 H 5.543320 6.148777 6.025347 4.906027 3.891005 34 H 1.082944 2.109770 3.401564 3.835097 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385975 4.370379 3.695232 2.727878 37 H 5.536805 6.331515 7.160063 7.571310 7.140291 38 H 7.223343 7.854043 8.393033 8.769629 8.466643 39 H 9.243773 9.698658 9.993594 10.365034 10.216818 40 H 8.290533 8.529895 8.197610 8.226372 8.252840 41 H 5.926700 6.327119 6.120596 6.070906 5.926319 42 H 4.311572 5.250153 5.265743 4.247090 2.947448 43 H 4.673253 5.868690 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307784 7.332218 9.053354 9.470008 10.900780 33 H 5.003433 6.454744 8.788988 8.599173 9.773284 34 H 2.963987 3.065766 4.268612 4.684822 6.032772 35 H 4.862149 5.264414 6.676012 6.282072 6.995318 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751548 4.143827 6.478744 6.199402 7.343636 43 H 3.082646 4.110007 6.087919 6.127005 7.400639 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922099 13.243365 13.627520 12.755001 11.378666 33 H 11.051228 12.174174 12.159941 11.019235 9.770179 34 H 6.964209 8.243511 8.690998 7.976444 6.645875 35 H 8.124476 8.980925 8.850538 7.836067 6.842621 36 H 6.262163 7.326722 7.310496 6.225606 4.935241 37 H 2.912490 4.246260 5.282275 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716923 9.742155 8.658639 7.391382 43 H 8.490029 9.705105 9.958706 9.056256 7.743247 31 32 33 34 35 31 C 0.000000 32 H 15.041372 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088249 5.542243 6.116185 0.000000 35 H 9.977892 7.926828 7.016510 4.185972 0.000000 36 H 8.629792 6.874846 4.862093 3.974843 5.106794 37 H 6.624620 9.746139 9.766713 4.959506 7.468607 38 H 4.587105 11.773282 11.261076 6.856916 8.499999 39 H 2.673357 14.056241 13.152374 9.028191 9.903549 40 H 2.673816 13.231946 11.204431 8.591822 7.996071 41 H 4.601125 10.751197 8.889204 6.242759 6.149389 42 H 11.050371 5.193887 2.567921 4.796738 6.233320 43 H 11.319839 4.805307 3.522065 4.759615 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548763 6.332369 4.958548 4.300514 0.000000 41 H 4.133206 4.785243 4.295367 4.958039 2.483773 42 H 2.487939 7.486298 8.829340 10.683396 8.927321 43 H 3.234450 6.967946 8.516901 10.571797 9.498269 41 42 43 41 H 0.000000 42 H 6.576993 0.000000 43 H 7.120480 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5483780359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000017 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2653 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3248 240. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 -0.000000237 -0.000000810 2 9 -0.000000337 0.000000624 0.000000388 3 9 -0.000000539 0.000001417 0.000000656 4 8 0.000000153 0.000000858 -0.000000826 5 1 0.000000108 0.000001284 -0.000000908 6 7 -0.000000502 0.000002749 -0.000000326 7 7 -0.000000122 0.000002003 -0.000000696 8 7 -0.000000297 0.000001866 -0.000000477 9 7 0.000000090 -0.000000622 -0.000000010 10 7 0.000000454 -0.000003614 0.000000884 11 6 -0.000000331 0.000002651 -0.000000723 12 6 -0.000000341 0.000002257 -0.000000134 13 6 -0.000000061 0.000001346 -0.000000391 14 6 0.000000002 0.000000824 -0.000000414 15 6 -0.000000292 0.000000946 0.000000133 16 6 -0.000000118 0.000000611 0.000000125 17 6 -0.000000381 0.000000809 0.000000476 18 6 -0.000000583 0.000000626 0.000000953 19 6 -0.000000497 0.000000851 0.000001041 20 6 -0.000000664 0.000001109 0.000000559 21 6 -0.000000052 0.000000383 -0.000000050 22 6 0.000000150 -0.000000149 -0.000000238 23 6 0.000000505 -0.000000953 -0.000000586 24 6 0.000000348 -0.000001016 -0.000000295 25 6 0.000000351 -0.000001617 0.000000005 26 6 0.000000585 -0.000002082 -0.000000248 27 6 0.000000561 -0.000002784 -0.000000088 28 6 0.000000423 -0.000002650 0.000000439 29 6 0.000000252 -0.000002107 0.000000584 30 6 0.000000178 -0.000001675 0.000000458 31 6 0.000000318 -0.000003111 0.000000863 32 1 -0.000000277 0.000002801 -0.000000910 33 1 -0.000000569 0.000002278 0.000000123 34 1 -0.000000018 0.000000647 -0.000000290 35 1 -0.000000689 0.000000476 0.000001283 36 1 -0.000000144 0.000000320 0.000000155 37 1 0.000000675 -0.000001194 -0.000000936 38 1 0.000000729 -0.000002014 -0.000000602 39 1 0.000000747 -0.000002957 -0.000000189 40 1 0.000000031 -0.000002209 0.000001096 41 1 -0.000000006 -0.000001311 0.000000702 42 1 -0.000000260 0.000001287 -0.000000059 43 1 0.000000005 0.000001283 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003614 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000058 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -4.09D-12 DEPred=-9.44D-12 R= 4.34D-01 Trust test= 4.34D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-6.33941361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708442D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 -0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74905 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64356 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14189 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96165 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00001 0.00001 3.12876 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14040 D103 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14131 D108 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-3.544076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606960 5.318219 7.278322 2 9 0 -1.117578 7.949360 3.830122 3 9 0 3.886709 9.618554 3.858130 4 8 0 3.104124 5.630756 4.900757 5 1 0 3.259491 5.388348 3.966172 6 7 0 5.281169 7.428749 0.957449 7 7 0 4.376754 6.028921 2.470938 8 7 0 4.959864 7.077855 3.090231 9 7 0 2.045573 7.545506 8.477227 10 7 0 -0.362237 9.394191 15.463624 11 6 0 4.592351 6.286062 1.193287 12 6 0 5.490385 7.901374 2.173691 13 6 0 4.932958 7.176701 4.541240 14 6 0 3.528722 6.933756 5.059553 15 6 0 2.414533 8.012820 4.918617 16 6 0 1.056059 7.523315 4.579288 17 6 0 0.112361 8.380426 4.146498 18 6 0 0.347029 9.811555 4.260774 19 6 0 1.636166 10.187585 4.203272 20 6 0 2.660921 9.352314 4.356355 21 6 0 3.059409 7.586244 6.291740 22 6 0 2.276145 6.926728 7.357104 23 6 0 0.976033 5.536068 8.857454 24 6 0 1.308942 6.770001 9.345547 25 6 0 0.949602 7.317663 10.667243 26 6 0 0.334570 6.521087 11.642145 27 6 0 -0.006495 7.050571 12.876429 28 6 0 0.270894 8.394716 13.152860 29 6 0 0.890066 9.199503 12.190628 30 6 0 1.225486 8.659650 10.957975 31 6 0 -0.079816 8.948528 14.432945 32 1 0 4.239993 5.626726 0.413449 33 1 0 6.002634 8.815455 2.436748 34 1 0 0.824432 6.471829 4.695449 35 1 0 -0.476988 10.448579 4.576659 36 1 0 3.686118 8.378468 6.689142 37 1 0 0.399440 4.753474 9.328295 38 1 0 0.125831 5.475476 11.443439 39 1 0 -0.481616 6.430946 13.628471 40 1 0 1.103153 10.239273 12.412090 41 1 0 1.704793 9.273103 10.204451 42 1 0 5.314157 8.155679 4.821057 43 1 0 5.575903 6.399865 4.964133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122117 0.000000 3 F 5.948768 5.275403 0.000000 4 O 2.827011 4.934060 4.195479 0.000000 5 H 3.702176 5.073068 4.277817 0.977931 0.000000 6 N 7.609703 7.033295 3.892777 4.849947 4.159668 7 N 5.593549 5.976884 3.879421 2.771668 1.973408 8 N 5.646095 6.184032 2.862950 2.969153 2.552053 9 N 2.567209 5.635974 5.387335 4.192605 5.145537 10 N 9.353634 11.747189 12.360881 11.736834 12.702563 11 C 6.846673 6.505594 4.324907 4.048405 3.204887 12 C 6.914545 6.812579 2.890989 4.276312 3.808567 13 C 4.691250 6.140983 2.742977 2.421535 2.515830 14 C 3.350532 4.912337 2.963058 1.379606 1.912134 15 C 3.671683 3.696574 2.422873 2.479937 2.917012 16 C 3.528558 2.338260 3.594811 2.807079 3.128755 17 C 4.628094 1.341141 3.982690 4.132825 4.346203 18 C 5.557256 2.407967 3.567731 5.048786 5.304149 19 C 5.759124 3.568193 2.346883 4.837983 5.071891 20 C 5.091428 4.064758 1.349692 3.787189 4.027848 21 C 2.868255 4.861957 3.276761 2.400160 3.206095 22 C 1.743937 5.000273 4.699219 2.898057 3.851234 23 C 1.714405 5.956613 7.080393 4.493683 5.400059 24 C 2.543601 6.139934 6.698573 4.927141 5.886533 25 C 3.989322 7.170669 7.764323 6.382788 7.345897 26 C 4.702002 8.073190 9.099609 7.342304 8.292094 27 C 6.078082 9.158493 10.152896 8.677740 9.634434 28 C 6.764621 9.436081 10.048079 9.152260 10.117568 29 C 6.301512 8.688587 8.864874 8.413098 9.369138 30 C 4.985031 7.536627 7.642605 7.028042 7.982726 31 C 8.198353 10.700240 11.314105 10.583369 11.548991 32 H 7.358975 6.765490 5.284442 4.628839 3.693244 33 H 7.415756 7.306779 2.672533 4.961352 4.648552 34 H 2.935029 2.589071 4.469957 2.438555 2.763202 35 H 6.161364 2.685846 4.499675 6.011724 6.319803 36 H 3.746352 5.606569 3.097205 3.329709 4.066619 37 H 2.445288 6.537961 8.108807 5.261942 6.110263 38 H 4.423423 8.101157 9.425827 7.190342 8.107831 39 H 6.776776 9.935676 11.167035 9.469468 10.413592 40 H 7.129248 9.155628 9.016857 9.036728 9.975710 41 H 4.920662 7.095783 6.719813 6.584375 7.511626 42 H 5.275665 6.510894 2.259389 3.356463 3.551142 43 H 4.719950 6.963447 3.799550 2.589447 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187172 6.618908 6.142599 0.000000 10 N 15.688853 14.233516 13.667152 7.617410 0.000000 11 C 1.354926 1.320983 2.088157 7.818444 15.422417 12 C 1.321511 2.198775 1.341523 7.192214 14.598083 13 C 3.609480 2.431648 1.454621 4.895406 12.339158 14 C 4.488134 2.870334 2.438680 3.775509 11.377082 15 C 4.924388 3.711778 3.270453 3.608077 10.991625 16 C 5.565807 4.207774 4.201834 4.021637 11.134654 17 C 6.147544 5.149964 5.129393 4.815560 11.372348 18 C 6.398082 5.809520 5.488309 5.079224 11.233037 19 C 5.606478 5.273167 4.685749 5.041318 11.463796 20 C 4.703017 4.188534 3.472948 4.541453 11.511414 21 C 5.780630 4.331187 3.757638 2.409539 9.954888 22 C 7.087862 5.393815 5.042954 1.300279 8.874971 23 C 9.193830 7.252268 7.176968 2.307883 7.766439 24 C 9.304446 7.564451 7.249343 1.377683 6.863679 25 C 10.632729 8.976951 8.576177 2.459519 5.388707 26 C 11.809125 10.034566 9.738509 3.740811 4.831560 27 C 13.044712 11.337146 10.974294 4.879438 3.508944 28 C 13.219833 11.685826 11.179313 5.072689 2.596043 29 C 12.190228 10.801942 10.192245 4.226138 3.509797 30 C 10.861594 9.427674 8.851500 2.840417 4.833351 31 C 14.582143 13.094837 12.552090 6.477370 1.157876 32 H 2.151109 2.100887 3.128762 8.574481 16.182772 33 H 2.152159 3.226364 2.129240 7.332019 14.510204 34 H 5.894984 4.214689 4.477252 4.116530 11.220605 35 H 7.441400 6.893929 6.567390 5.477735 10.938506 36 H 6.024820 4.877560 4.033136 2.565631 9.716605 37 H 10.052833 8.029268 8.069303 3.351047 7.730374 38 H 11.846889 9.943964 9.783229 4.094977 5.635285 39 H 13.955647 12.176039 11.877823 5.845018 3.487530 40 H 12.512541 11.281402 10.571936 4.860831 3.489038 41 H 10.084600 8.801779 8.125683 2.466582 5.652095 42 H 3.931537 3.305282 2.069538 4.942018 12.125164 43 H 4.147167 2.791340 2.085830 5.110533 12.428468 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481098 2.537946 0.000000 14 C 4.061875 3.621133 1.516426 0.000000 15 C 4.647867 4.124064 2.680293 1.557453 0.000000 16 C 5.049867 5.058959 3.892548 2.586947 1.483311 17 C 5.760046 5.748443 4.984269 3.820739 2.455871 18 C 6.313584 5.870163 5.296401 4.363823 2.818294 19 C 5.746384 4.919447 4.477553 3.860361 2.418094 20 C 4.810127 3.856827 3.151131 2.664017 1.473461 21 C 5.480384 4.792419 2.596567 1.471149 1.575848 22 C 6.615732 6.176491 3.879462 2.616818 2.673007 23 C 8.507626 8.405161 6.081005 4.784747 4.870115 24 C 8.801949 8.378543 6.031605 4.829490 4.729126 25 C 10.202434 9.648827 7.308550 6.184289 5.972936 26 C 11.285503 10.869188 8.485154 7.328261 7.194258 27 C 12.578937 12.061847 9.689658 8.579915 8.373415 28 C 12.890027 12.166701 9.868048 8.845872 8.517264 29 C 11.963969 11.098968 8.885371 7.933998 7.524251 30 C 10.598058 9.794284 7.557710 6.563154 6.189190 31 C 14.290081 13.506035 11.230009 10.244088 9.880272 32 H 1.080290 3.136233 4.463327 4.878578 5.415006 33 H 3.151653 1.080343 2.873780 4.066957 4.436030 34 H 5.147510 5.493084 4.171404 2.767514 2.225506 35 H 7.380512 6.918963 6.322496 5.350970 3.796150 36 H 5.950113 4.885928 2.759046 2.183466 2.210290 37 H 9.279423 9.328202 7.024294 5.724351 5.842020 38 H 11.210373 10.981423 8.581548 7.379718 7.365431 39 H 13.431304 13.001497 10.604315 9.474279 9.314051 40 H 12.396126 11.381494 9.273458 8.418410 7.926472 41 H 9.922776 8.983621 6.847474 5.938790 5.480154 42 H 4.144537 2.665385 1.087203 2.176639 2.904780 43 H 3.898667 3.169923 1.093477 2.117804 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344091 0.000000 20 C 2.443464 2.735647 2.360961 1.330878 0.000000 21 C 2.636259 3.730667 4.053867 3.626884 2.650190 22 C 3.092053 4.135601 4.650912 4.581421 3.877630 23 C 4.717866 5.570404 6.309113 6.613153 6.136975 24 C 4.832045 5.572736 6.002603 6.183037 5.778254 25 C 6.092358 6.659621 6.901119 7.105684 6.848045 26 C 7.170004 7.726011 8.081583 8.394890 8.155396 27 C 8.378249 8.831440 9.054144 9.368182 9.219804 28 C 8.653436 9.007768 9.004578 9.228947 9.165572 29 C 7.795489 8.123037 7.971956 8.082748 8.033374 30 C 6.481329 6.907477 6.852086 6.937525 6.791292 31 C 10.020779 10.303915 10.217636 10.446342 10.450471 32 H 5.575724 6.209338 6.889839 6.476428 5.649778 33 H 5.543347 6.148806 6.025376 4.906056 3.891035 34 H 1.082944 2.109771 3.401562 3.835100 3.432909 35 H 3.302637 2.193086 1.088387 2.161702 3.331187 36 H 3.478502 4.385975 4.370380 3.695234 2.727874 37 H 5.536808 6.331526 7.160077 7.571322 7.140295 38 H 7.223264 7.853933 8.392925 8.769555 8.466599 39 H 9.243669 9.698509 9.993444 10.364926 10.216753 40 H 8.290443 8.529771 8.197477 8.226267 8.252769 41 H 5.926641 6.327046 6.120519 6.070843 5.926270 42 H 4.311581 5.250165 5.265758 4.247107 2.947464 43 H 4.673246 5.868683 6.282951 5.517903 4.193265 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613326 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098044 4.721846 3.022622 2.507134 1.401154 27 C 7.283189 5.974005 4.405819 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488877 5.518122 4.953604 3.764628 2.421893 30 C 5.127302 4.131970 3.772424 2.485491 1.400559 31 C 8.831182 7.726950 6.621617 5.705809 4.230831 32 H 6.307757 7.332193 9.053335 9.469979 10.900745 33 H 5.003448 6.454759 8.789002 8.599193 9.773309 34 H 2.963981 3.065748 4.268597 4.684770 6.032697 35 H 4.862156 5.264414 6.676019 6.282020 6.995213 36 H 1.085500 2.131137 4.486131 3.910833 4.943593 37 H 4.931601 3.482908 1.080095 2.212210 2.944577 38 H 6.292950 4.840260 2.722835 2.734355 2.162113 39 H 8.228073 6.868849 5.068348 4.654513 3.406394 40 H 6.951560 6.156440 5.896756 4.634855 3.406445 41 H 4.470994 3.733538 4.038678 2.675805 2.146680 42 H 2.751555 4.143836 6.478749 6.199424 7.343671 43 H 3.082658 4.110023 6.087930 6.127050 7.400707 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455679 1.438167 2.455942 3.723262 32 H 11.922073 13.243333 13.627476 12.754947 11.378617 33 H 11.051263 12.174210 12.159972 11.019256 9.770196 34 H 6.964121 8.243411 8.690897 7.976354 6.645799 35 H 8.124341 8.980757 8.850362 7.835914 6.842506 36 H 6.262186 7.326747 7.310517 6.225620 4.935252 37 H 2.912485 4.246257 5.282278 5.310446 4.312357 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156124 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084239 2.150494 41 H 3.393827 3.873967 3.394222 2.148044 1.083448 42 H 8.602059 9.716976 9.742206 8.658679 7.391413 43 H 8.490118 9.705205 9.958804 9.056338 7.743313 31 32 33 34 35 31 C 0.000000 32 H 15.041323 0.000000 33 H 13.450749 4.167569 0.000000 34 H 10.088139 5.542182 6.116214 0.000000 35 H 9.977689 7.926696 7.016539 4.185970 0.000000 36 H 8.629816 6.874823 4.862104 3.974837 5.106798 37 H 6.624622 9.746122 9.766724 4.959499 7.468627 38 H 4.587105 11.773270 11.261117 6.856831 8.499871 39 H 2.673358 14.056214 13.152415 9.028085 9.903368 40 H 2.673816 13.231884 11.204447 8.591733 7.995914 41 H 4.601124 10.751141 8.889212 6.242698 6.149305 42 H 11.050428 5.193885 2.567924 4.796745 6.233336 43 H 11.319949 4.805323 3.522052 4.759605 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611077 2.251662 0.000000 39 H 8.325691 4.699115 2.460951 0.000000 40 H 6.548774 6.332377 4.958549 4.300515 0.000000 41 H 4.133209 4.785253 4.295368 4.958039 2.483773 42 H 2.487949 7.486297 8.829392 10.683456 8.927357 43 H 3.234473 6.967946 8.516993 10.571908 9.498348 41 42 43 41 H 0.000000 42 H 6.577011 0.000000 43 H 7.120528 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3268001 0.0637223 0.0618064 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5520743894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000146 -0.000081 0.000055 Rot= 1.000000 0.000002 0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2970 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3390 2607. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000093 -0.000000419 -0.000000911 2 9 -0.000000327 0.000000614 0.000000408 3 9 -0.000000637 0.000001390 0.000000613 4 8 0.000000417 0.000001064 -0.000000984 5 1 0.000000033 0.000001404 -0.000000672 6 7 -0.000000439 0.000003157 -0.000000672 7 7 -0.000000081 0.000001850 -0.000000932 8 7 -0.000000290 0.000001936 -0.000000448 9 7 0.000000087 -0.000000537 -0.000000067 10 7 0.000000503 -0.000003583 0.000000999 11 6 -0.000000171 0.000002510 -0.000000046 12 6 -0.000000485 0.000001954 -0.000000397 13 6 -0.000000453 0.000001407 -0.000000483 14 6 -0.000000179 0.000000366 -0.000000333 15 6 0.000000137 0.000001119 0.000000555 16 6 -0.000000502 0.000000894 0.000000016 17 6 -0.000000283 0.000000152 0.000000554 18 6 -0.000000411 0.000001245 0.000000941 19 6 -0.000000731 0.000000988 0.000000916 20 6 -0.000000553 0.000000840 0.000000767 21 6 -0.000000063 0.000000417 -0.000000557 22 6 0.000000100 -0.000000172 0.000000016 23 6 0.000000653 -0.000000857 -0.000001079 24 6 0.000000425 -0.000001002 -0.000000127 25 6 0.000000310 -0.000001459 0.000000019 26 6 0.000000646 -0.000002122 -0.000000436 27 6 0.000000528 -0.000002076 0.000000346 28 6 0.000000383 -0.000002727 0.000000373 29 6 0.000000045 -0.000002172 0.000001040 30 6 0.000000074 -0.000001895 0.000000428 31 6 0.000000422 -0.000003416 0.000000462 32 1 -0.000000155 0.000002748 -0.000000892 33 1 -0.000000528 0.000002347 0.000000240 34 1 0.000000012 0.000000621 -0.000000345 35 1 -0.000000674 0.000000364 0.000001300 36 1 -0.000000097 0.000000264 0.000000269 37 1 0.000000682 -0.000001152 -0.000000878 38 1 0.000000789 -0.000002034 -0.000000610 39 1 0.000000806 -0.000002909 -0.000000253 40 1 0.000000047 -0.000002371 0.000001084 41 1 0.000000076 -0.000001318 0.000000577 42 1 -0.000000407 0.000001345 -0.000000013 43 1 0.000000197 0.000001224 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000684 RMS 0.000000133 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 2.14D-11 DEPred=-3.54D-11 R=-6.03D-01 Trust test=-6.03D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.97506424D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24456 0.75544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74905 0.00000 0.00000 -0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51499 0.00000 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-0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-8.693526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606853 5.318265 7.278286 2 9 0 -1.117579 7.949359 3.830018 3 9 0 3.886703 9.618558 3.858123 4 8 0 3.104099 5.630768 4.900761 5 1 0 3.259495 5.388348 3.966185 6 7 0 5.281232 7.428718 0.957485 7 7 0 4.376810 6.028892 2.470973 8 7 0 4.959881 7.077849 3.090265 9 7 0 2.045537 7.545521 8.477223 10 7 0 -0.362100 9.394131 15.463700 11 6 0 4.592434 6.286019 1.193324 12 6 0 5.490408 7.901366 2.173725 13 6 0 4.932940 7.176713 4.541272 14 6 0 3.528694 6.933769 5.059557 15 6 0 2.414507 8.012834 4.918595 16 6 0 1.056040 7.523325 4.579240 17 6 0 0.112351 8.380430 4.146419 18 6 0 0.347015 9.811562 4.260684 19 6 0 1.636154 10.187591 4.203209 20 6 0 2.660905 9.352322 4.356325 21 6 0 3.059358 7.586266 6.291729 22 6 0 2.276083 6.926755 7.357089 23 6 0 0.975945 5.536107 8.857426 24 6 0 1.308894 6.770022 9.345537 25 6 0 0.949588 7.317669 10.667249 26 6 0 0.334611 6.521072 11.642169 27 6 0 -0.006421 7.050541 12.876469 28 6 0 0.270951 8.394689 13.152899 29 6 0 0.890069 9.199496 12.190649 30 6 0 1.225454 8.659659 10.957980 31 6 0 -0.079716 8.948482 14.433005 32 1 0 4.240111 5.626663 0.413487 33 1 0 6.002630 8.815461 2.436782 34 1 0 0.824411 6.471840 4.695403 35 1 0 -0.477010 10.448588 4.576542 36 1 0 3.686062 8.378490 6.689138 37 1 0 0.399332 4.753523 9.328259 38 1 0 0.125893 5.475456 11.443465 39 1 0 -0.481496 6.430899 13.628526 40 1 0 1.103144 10.239268 12.412112 41 1 0 1.704722 9.273127 10.204443 42 1 0 5.314127 8.155697 4.821085 43 1 0 5.575880 6.399886 4.964189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122083 0.000000 3 F 5.948760 5.275401 0.000000 4 O 2.827017 4.934058 4.195478 0.000000 5 H 3.702182 5.073075 4.277820 0.977930 0.000000 6 N 7.609704 7.033299 3.892790 4.849944 4.159664 7 N 5.593560 5.976915 3.879445 2.771672 1.973411 8 N 5.646100 6.184035 2.862957 2.969152 2.552050 9 N 2.567210 5.636036 5.387343 4.192603 5.145538 10 N 9.353634 11.747369 12.360911 11.736827 12.702563 11 C 6.846678 6.505621 4.324931 4.048405 3.204886 12 C 6.914546 6.812569 2.890988 4.276308 3.808561 13 C 4.691261 6.140981 2.742975 2.421536 2.515828 14 C 3.350535 4.912336 2.963057 1.379605 1.912134 15 C 3.671668 3.696574 2.422873 2.479938 2.917022 16 C 3.528531 2.338260 3.594811 2.807079 3.128766 17 C 4.628064 1.341141 3.982689 4.132824 4.346211 18 C 5.557232 2.407968 3.567730 5.048787 5.304158 19 C 5.759105 3.568193 2.346882 4.837983 5.071898 20 C 5.091414 4.064757 1.349692 3.787189 4.027854 21 C 2.868256 4.861961 3.276760 2.400160 3.206097 22 C 1.743937 5.000289 4.699220 2.898058 3.851236 23 C 1.714405 5.956632 7.080392 4.493684 5.400062 24 C 2.543601 6.139997 6.698580 4.927139 5.886535 25 C 3.989322 7.170770 7.764338 6.382785 7.345898 26 C 4.702002 8.073324 9.099624 7.342294 8.292089 27 C 6.078083 9.158648 10.152916 8.677731 9.634431 28 C 6.764621 9.436231 10.048103 9.152254 10.117568 29 C 6.301511 8.688708 8.864898 8.413098 9.369143 30 C 4.985031 7.536722 7.642625 7.028044 7.982732 31 C 8.198353 10.700408 11.314133 10.583363 11.548991 32 H 7.358982 6.765534 5.284472 4.628841 3.693246 33 H 7.415753 7.306752 2.672512 4.961345 4.648544 34 H 2.935001 2.589069 4.469956 2.438555 2.763213 35 H 6.161340 2.685847 4.499675 6.011726 6.319813 36 H 3.746356 5.606576 3.097204 3.329707 4.066618 37 H 2.445288 6.537970 8.108806 5.261945 6.110269 38 H 4.423423 8.101296 9.425837 7.190327 8.107821 39 H 6.776777 9.935848 11.167055 9.469455 10.413585 40 H 7.129247 9.155743 9.016885 9.036730 9.975719 41 H 4.920661 7.095846 6.719832 6.584381 7.511637 42 H 5.275674 6.510886 2.259380 3.356462 3.551139 43 H 4.719970 6.963448 3.799546 2.589452 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187175 6.618916 6.142593 0.000000 10 N 15.688860 14.233519 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818454 15.422432 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895389 12.339118 14 C 4.488135 2.870343 2.438681 3.775506 11.377076 15 C 4.924398 3.711807 3.270462 3.608096 10.991668 16 C 5.565816 4.207806 4.201841 4.021675 11.134743 17 C 6.147551 5.149997 5.129398 4.815615 11.372491 18 C 6.398091 5.809553 5.488315 5.079284 11.233195 19 C 5.606488 5.273198 4.685756 5.041362 11.463911 20 C 4.703029 4.188564 3.472957 4.541477 11.511476 21 C 5.780633 4.331198 3.757640 2.409539 9.954888 22 C 7.087864 5.393824 5.042954 1.300279 8.874971 23 C 9.193832 7.252276 7.176967 2.307883 7.766439 24 C 9.304449 7.564458 7.249338 1.377683 6.863679 25 C 10.632733 8.976956 8.576168 2.459519 5.388707 26 C 11.809122 10.034563 9.738490 3.740808 4.831560 27 C 13.044711 11.337144 10.974274 4.879436 3.508943 28 C 13.219839 11.685830 11.179299 5.072689 2.596043 29 C 12.190240 10.801954 10.192240 4.226141 3.509797 30 C 10.861605 9.427687 8.851498 2.840421 4.833351 31 C 14.582149 13.094840 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574498 16.182802 33 H 2.152160 3.226364 2.129239 7.332003 14.510177 34 H 5.894990 4.214716 4.477257 4.116565 11.220687 35 H 7.441408 6.893962 6.567396 5.477806 10.938706 36 H 6.024823 4.877568 4.033135 2.565621 9.716587 37 H 10.052835 8.029277 8.069305 3.351046 7.730372 38 H 11.846879 9.943953 9.783203 4.094971 5.635285 39 H 13.955643 12.176031 11.877798 5.845014 3.487530 40 H 12.512558 11.281419 10.571936 4.860836 3.489038 41 H 10.084617 8.801799 8.125690 2.466589 5.652095 42 H 3.931538 3.305282 2.069538 4.941998 12.125119 43 H 4.147167 2.791331 2.085828 5.110501 12.428389 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061881 3.621131 1.516426 0.000000 15 C 4.647892 4.124064 2.680294 1.557454 0.000000 16 C 5.049895 5.058955 3.892548 2.586947 1.483311 17 C 5.760076 5.748436 4.984267 3.820739 2.455871 18 C 6.313615 5.870156 5.296401 4.363825 2.818296 19 C 5.746414 4.919442 4.477552 3.860362 2.418094 20 C 4.810156 3.856825 3.151130 2.664018 1.473461 21 C 5.480393 4.792416 2.596564 1.471149 1.575846 22 C 6.615740 6.176488 3.879457 2.616818 2.673010 23 C 8.507633 8.405158 6.081002 4.784746 4.870116 24 C 8.801959 8.378537 6.031589 4.829488 4.729142 25 C 10.202445 9.648818 7.308527 6.184285 5.972962 26 C 11.285507 10.869171 8.485118 7.328251 7.194287 27 C 12.578944 12.061830 9.689619 8.579906 8.373450 28 C 12.890040 12.166690 9.868015 8.845867 8.517300 29 C 11.963988 11.098965 8.885349 7.933999 7.524284 30 C 10.598077 9.794283 7.557693 6.563156 6.189217 31 C 14.290096 13.506023 11.229971 10.244082 9.880313 32 H 1.080290 3.136232 4.463325 4.878586 5.415038 33 H 3.151653 1.080343 2.873779 4.066948 4.436015 34 H 5.147532 5.493080 4.171404 2.767514 2.225507 35 H 7.380543 6.918956 6.322497 5.350974 3.796152 36 H 5.950120 4.885925 2.759040 2.183465 2.210290 37 H 9.279430 9.328201 7.024294 5.724352 5.842019 38 H 11.210370 10.981399 8.581506 7.379703 7.365458 39 H 13.431307 13.001475 10.604270 9.474267 9.314089 40 H 12.396150 11.381495 9.273441 8.418413 7.926505 41 H 9.922800 8.983628 6.847470 5.938798 5.480175 42 H 4.144538 2.665385 1.087203 2.176637 2.904774 43 H 3.898660 3.169926 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344091 0.000000 20 C 2.443463 2.735647 2.360961 1.330878 0.000000 21 C 2.636259 3.730671 4.053873 3.626888 2.650190 22 C 3.092062 4.135615 4.650929 4.581432 3.877634 23 C 4.717873 5.570418 6.309129 6.613162 6.136978 24 C 4.832080 5.572788 6.002659 6.183075 5.778274 25 C 6.092412 6.659704 6.901209 7.105747 6.848079 26 C 7.170072 7.726117 8.081695 8.394969 8.155436 27 C 8.378327 8.831562 9.054276 9.368275 9.219852 28 C 8.653512 9.007888 9.004710 9.229042 9.165623 29 C 7.795553 8.123137 7.972069 8.082832 8.033421 30 C 6.481380 6.907557 6.852176 6.937592 6.791329 31 C 10.020863 10.304049 10.217784 10.446450 10.450529 32 H 5.575763 6.209382 6.889884 6.476469 5.649814 33 H 5.543328 6.148780 6.025348 4.906029 3.891014 34 H 1.082944 2.109770 3.401563 3.835099 3.432909 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385982 4.370392 3.695243 2.727877 37 H 5.536810 6.331532 7.160085 7.571326 7.140294 38 H 7.223332 7.854040 8.393036 8.769630 8.466636 39 H 9.243754 9.698643 9.993587 10.365026 10.216805 40 H 8.290504 8.529867 8.197588 8.226351 8.252817 41 H 5.926677 6.327101 6.120584 6.070894 5.926300 42 H 4.311576 5.250157 5.265751 4.247099 2.947456 43 H 4.673248 5.868684 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307770 7.332206 9.053347 9.469996 10.900765 33 H 5.003438 6.454748 8.788992 8.599179 9.773290 34 H 2.963982 3.065757 4.268606 4.684804 6.032747 35 H 4.862165 5.264435 6.676041 6.282087 6.995324 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199407 7.343645 43 H 3.082652 4.110014 6.087923 6.127021 7.400662 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922089 13.243352 13.627502 12.754978 11.378645 33 H 11.051235 12.174181 12.159948 11.019241 9.770184 34 H 6.964186 8.243483 8.690966 7.976411 6.645845 35 H 8.124481 8.980922 8.850528 7.836055 6.842617 36 H 6.262167 7.326728 7.310502 6.225612 4.935247 37 H 2.912490 4.246260 5.282276 5.310441 4.312351 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602021 9.716934 9.742169 8.658653 7.391394 43 H 8.490053 9.705133 9.958739 9.056289 7.743276 31 32 33 34 35 31 C 0.000000 32 H 15.041352 0.000000 33 H 13.450724 4.167568 0.000000 34 H 10.088215 5.542214 6.116198 0.000000 35 H 9.977876 7.926741 7.016510 4.185971 0.000000 36 H 8.629799 6.874833 4.862095 3.974839 5.106813 37 H 6.624620 9.746134 9.766717 4.959503 7.468639 38 H 4.587105 11.773278 11.261083 6.856898 8.500010 39 H 2.673357 14.056231 13.152382 9.028164 9.903547 40 H 2.673816 13.231919 11.204436 8.591787 7.996052 41 H 4.601125 10.751172 8.889208 6.242729 6.149384 42 H 11.050386 5.193886 2.567923 4.796740 6.233331 43 H 11.319875 4.805313 3.522059 4.759609 7.292444 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611054 2.251677 0.000000 39 H 8.325668 4.699121 2.460952 0.000000 40 H 6.548770 6.332370 4.958548 4.300514 0.000000 41 H 4.133213 4.785244 4.295367 4.958039 2.483773 42 H 2.487942 7.486296 8.829347 10.683407 8.927336 43 H 3.234461 6.967946 8.516921 10.571826 9.498304 41 42 43 41 H 0.000000 42 H 6.577005 0.000000 43 H 7.120508 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267968 0.0637219 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5495796983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000108 0.000063 -0.000043 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1929 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000000243 -0.000000769 2 9 -0.000000327 0.000000634 0.000000425 3 9 -0.000000583 0.000001443 0.000000607 4 8 0.000000164 0.000000966 -0.000000795 5 1 0.000000081 0.000001284 -0.000000946 6 7 -0.000000491 0.000002719 -0.000000287 7 7 -0.000000142 0.000002059 -0.000000877 8 7 -0.000000118 0.000001910 -0.000000365 9 7 0.000000095 -0.000000605 -0.000000084 10 7 0.000000369 -0.000003598 0.000000884 11 6 -0.000000261 0.000002474 -0.000000690 12 6 -0.000000519 0.000002325 -0.000000223 13 6 -0.000000184 0.000001308 -0.000000375 14 6 -0.000000126 0.000000949 -0.000000283 15 6 -0.000000157 0.000000724 0.000000096 16 6 -0.000000213 0.000000782 0.000000032 17 6 -0.000000329 0.000000642 0.000000466 18 6 -0.000000555 0.000000759 0.000001024 19 6 -0.000000714 0.000001008 0.000001011 20 6 -0.000000494 0.000000937 0.000000680 21 6 -0.000000019 0.000000372 -0.000000133 22 6 0.000000189 -0.000000099 -0.000000252 23 6 0.000000485 -0.000000939 -0.000000731 24 6 0.000000361 -0.000001056 -0.000000182 25 6 0.000000368 -0.000001601 -0.000000005 26 6 0.000000558 -0.000002078 -0.000000239 27 6 0.000000596 -0.000002432 0.000000041 28 6 0.000000367 -0.000002639 0.000000512 29 6 0.000000133 -0.000002252 0.000000824 30 6 0.000000167 -0.000001676 0.000000502 31 6 0.000000541 -0.000003291 0.000000550 32 1 -0.000000225 0.000002765 -0.000000913 33 1 -0.000000553 0.000002305 0.000000166 34 1 -0.000000005 0.000000591 -0.000000313 35 1 -0.000000644 0.000000424 0.000001304 36 1 -0.000000157 0.000000312 0.000000183 37 1 0.000000647 -0.000001197 -0.000000896 38 1 0.000000714 -0.000002044 -0.000000634 39 1 0.000000747 -0.000002941 -0.000000243 40 1 0.000000048 -0.000002265 0.000001078 41 1 0.000000036 -0.000001314 0.000000653 42 1 -0.000000282 0.000001296 -0.000000051 43 1 0.000000043 0.000001286 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000033 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -2.14D-11 DEPred=-8.69D-11 R= 2.46D-01 Trust test= 2.46D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.67198357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83708 0.16292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 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0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.297715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606863 5.318261 7.278287 2 9 0 -1.117586 7.949360 3.830041 3 9 0 3.886694 9.618560 3.858113 4 8 0 3.104103 5.630768 4.900759 5 1 0 3.259498 5.388348 3.966182 6 7 0 5.281232 7.428715 0.957479 7 7 0 4.376816 6.028889 2.470970 8 7 0 4.959882 7.077849 3.090260 9 7 0 2.045540 7.545520 8.477222 10 7 0 -0.362116 9.394138 15.463690 11 6 0 4.592439 6.286013 1.193321 12 6 0 5.490405 7.901367 2.173719 13 6 0 4.932941 7.176717 4.541267 14 6 0 3.528696 6.933770 5.059554 15 6 0 2.414508 8.012832 4.918594 16 6 0 1.056040 7.523323 4.579244 17 6 0 0.112346 8.380430 4.146436 18 6 0 0.347010 9.811562 4.260708 19 6 0 1.636148 10.187591 4.203225 20 6 0 2.660902 9.352322 4.356327 21 6 0 3.059362 7.586265 6.291728 22 6 0 2.276089 6.926753 7.357088 23 6 0 0.975954 5.536104 8.857427 24 6 0 1.308899 6.770020 9.345537 25 6 0 0.949590 7.317668 10.667247 26 6 0 0.334598 6.521077 11.642162 27 6 0 -0.006436 7.050547 12.876460 28 6 0 0.270947 8.394692 13.152894 29 6 0 0.890080 9.199494 12.190650 30 6 0 1.225467 8.659656 10.957982 31 6 0 -0.079725 8.948487 14.432997 32 1 0 4.240120 5.626654 0.413485 33 1 0 6.002624 8.815464 2.436774 34 1 0 0.824413 6.471837 4.695403 35 1 0 -0.477013 10.448585 4.576577 36 1 0 3.686065 8.378490 6.689137 37 1 0 0.399343 4.753518 9.328261 38 1 0 0.125871 5.475463 11.443455 39 1 0 -0.481524 6.430909 13.628512 40 1 0 1.103163 10.239264 12.412115 41 1 0 1.704746 9.273120 10.204449 42 1 0 5.314125 8.155703 4.821078 43 1 0 5.575883 6.399892 4.964185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122080 0.000000 3 F 5.948764 5.275399 0.000000 4 O 2.827018 4.934061 4.195479 0.000000 5 H 3.702182 5.073084 4.277820 0.977930 0.000000 6 N 7.609705 7.033317 3.892792 4.849944 4.159663 7 N 5.593561 5.976933 3.879448 2.771673 1.973411 8 N 5.646101 6.184046 2.862960 2.969152 2.552050 9 N 2.567209 5.636022 5.387347 4.192603 5.145538 10 N 9.353634 11.747336 12.360913 11.736828 12.702563 11 C 6.846680 6.505643 4.324934 4.048405 3.204886 12 C 6.914546 6.812580 2.890990 4.276307 3.808560 13 C 4.691261 6.140984 2.742978 2.421536 2.515829 14 C 3.350535 4.912337 2.963059 1.379605 1.912134 15 C 3.671669 3.696574 2.422873 2.479937 2.917021 16 C 3.528532 2.338260 3.594809 2.807080 3.128769 17 C 4.628061 1.341141 3.982687 4.132826 4.346218 18 C 5.557226 2.407968 3.567730 5.048788 5.304163 19 C 5.759101 3.568192 2.346883 4.837983 5.071902 20 C 5.091414 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861958 3.276764 2.400160 3.206097 22 C 1.743937 5.000282 4.699224 2.898058 3.851237 23 C 1.714405 5.956620 7.080395 4.493685 5.400063 24 C 2.543601 6.139981 6.698584 4.927139 5.886536 25 C 3.989322 7.170749 7.764341 6.382785 7.345899 26 C 4.702002 8.073293 9.099627 7.342297 8.292091 27 C 6.078083 9.158615 10.152918 8.677733 9.634432 28 C 6.764621 9.436203 10.048106 9.152255 10.117569 29 C 6.301512 8.688690 8.864902 8.413098 9.369143 30 C 4.985031 7.536708 7.642629 7.028043 7.982731 31 C 8.198353 10.700378 11.314135 10.583364 11.548992 32 H 7.358984 6.765561 5.284475 4.628841 3.693245 33 H 7.415753 7.306758 2.672512 4.961344 4.648543 34 H 2.935006 2.589070 4.469954 2.438556 2.763214 35 H 6.161331 2.685847 4.499675 6.011725 6.319817 36 H 3.746356 5.606571 3.097212 3.329708 4.066619 37 H 2.445288 6.537959 8.108809 5.261946 6.110269 38 H 4.423423 8.101260 9.425840 7.190331 8.107824 39 H 6.776777 9.935810 11.167057 9.469458 10.413587 40 H 7.129247 9.155729 9.016889 9.036729 9.975718 41 H 4.920661 7.095842 6.719837 6.584379 7.511636 42 H 5.275674 6.510886 2.259383 3.356463 3.551139 43 H 4.719970 6.963452 3.799549 2.589454 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618918 6.142594 0.000000 10 N 15.688862 14.233521 13.667136 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422434 12 C 1.321511 2.198775 1.341523 7.192209 14.598072 13 C 3.609480 2.431648 1.454621 4.895390 12.339121 14 C 4.488136 2.870345 2.438682 3.775506 11.377076 15 C 4.924402 3.711812 3.270463 3.608095 10.991664 16 C 5.565823 4.207815 4.201846 4.021670 11.134732 17 C 6.147567 5.150012 5.129408 4.815602 11.372465 18 C 6.398110 5.809570 5.488325 5.079266 11.233161 19 C 5.606505 5.273212 4.685765 5.041349 11.463887 20 C 4.703038 4.188573 3.472962 4.541473 11.511467 21 C 5.780635 4.331201 3.757641 2.409539 9.954887 22 C 7.087866 5.393826 5.042955 1.300279 8.874971 23 C 9.193833 7.252277 7.176969 2.307883 7.766439 24 C 9.304451 7.564460 7.249339 1.377683 6.863679 25 C 10.632735 8.976959 8.576170 2.459519 5.388706 26 C 11.809125 10.034566 9.738494 3.740809 4.831560 27 C 13.044714 11.337147 10.974278 4.879437 3.508943 28 C 13.219841 11.685832 11.179302 5.072690 2.596043 29 C 12.190242 10.801955 10.192240 4.226140 3.509796 30 C 10.861607 9.427688 8.851498 2.840421 4.833351 31 C 14.582152 13.094842 12.552076 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574501 16.182804 33 H 2.152160 3.226364 2.129239 7.332004 14.510180 34 H 5.894991 4.214720 4.477258 4.116565 11.220682 35 H 7.441429 6.893979 6.567406 5.477781 10.938660 36 H 6.024826 4.877570 4.033136 2.565621 9.716588 37 H 10.052836 8.029278 8.069306 3.351046 7.730372 38 H 11.846882 9.943957 9.783208 4.094973 5.635285 39 H 13.955646 12.176035 11.877802 5.845015 3.487529 40 H 12.512559 11.281419 10.571935 4.860835 3.489038 41 H 10.084618 8.801799 8.125688 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.941999 12.125123 43 H 4.147166 2.791330 2.085828 5.110501 12.428393 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621131 1.516426 0.000000 15 C 4.647897 4.124065 2.680293 1.557453 0.000000 16 C 5.049904 5.058959 3.892549 2.586948 1.483311 17 C 5.760095 5.748445 4.984270 3.820740 2.455871 18 C 6.313637 5.870168 5.296402 4.363824 2.818295 19 C 5.746433 4.919452 4.477553 3.860361 2.418093 20 C 4.810166 3.856830 3.151130 2.664017 1.473461 21 C 5.480396 4.792417 2.596564 1.471149 1.575847 22 C 6.615743 6.176489 3.879458 2.616818 2.673010 23 C 8.507635 8.405159 6.081003 4.784747 4.870115 24 C 8.801961 8.378538 6.031591 4.829489 4.729141 25 C 10.202448 9.648820 7.308528 6.184286 5.972960 26 C 11.285510 10.869174 8.485124 7.328254 7.194284 27 C 12.578947 12.061834 9.689624 8.579908 8.373446 28 C 12.890043 12.166692 9.868017 8.845867 8.517298 29 C 11.963991 11.098965 8.885348 7.933998 7.524283 30 C 10.598079 9.794283 7.557691 6.563155 6.189217 31 C 14.290098 13.506025 11.229974 10.244082 9.880309 32 H 1.080290 3.136232 4.463326 4.878589 5.415045 33 H 3.151653 1.080343 2.873779 4.066948 4.436015 34 H 5.147536 5.493080 4.171404 2.767514 2.225507 35 H 7.380567 6.918968 6.322497 5.350971 3.796151 36 H 5.950123 4.885928 2.759040 2.183466 2.210291 37 H 9.279432 9.328202 7.024295 5.724353 5.842019 38 H 11.210373 10.981404 8.581514 7.379707 7.365453 39 H 13.431310 13.001480 10.604277 9.474269 9.314084 40 H 12.396152 11.381495 9.273438 8.418412 7.926505 41 H 9.922802 8.983626 6.847465 5.938795 5.480177 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898660 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092060 4.135608 4.650918 4.581424 3.877633 23 C 4.717870 5.570408 6.309115 6.613153 6.136976 24 C 4.832075 5.572774 6.002640 6.183062 5.778270 25 C 6.092406 6.659687 6.901185 7.105731 6.848074 26 C 7.170061 7.726092 8.081665 8.394948 8.155429 27 C 8.378315 8.831536 9.054243 9.368252 9.219844 28 C 8.653503 9.007866 9.004681 9.229022 9.165616 29 C 7.795549 8.123122 7.972047 8.082816 8.033416 30 C 6.481378 6.907545 6.852157 6.937579 6.791326 31 C 10.020853 10.304025 10.217753 10.446427 10.450521 32 H 5.575775 6.209405 6.889911 6.476492 5.649826 33 H 5.543329 6.148785 6.025355 4.906036 3.891016 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370383 3.695235 2.727876 37 H 5.536807 6.331522 7.160073 7.571317 7.140293 38 H 7.223318 7.854012 8.393003 8.769608 8.466628 39 H 9.243740 9.698613 9.993550 10.365001 10.216795 40 H 8.290502 8.529856 8.197569 8.226337 8.252814 41 H 5.926679 6.327097 6.120574 6.070886 5.926300 42 H 4.311575 5.250157 5.265749 4.247097 2.947454 43 H 4.673250 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721844 3.022624 2.507134 1.401154 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127305 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307774 7.332209 9.053349 9.469999 10.900768 33 H 5.003439 6.454749 8.788993 8.599180 9.773292 34 H 2.963984 3.065760 4.268607 4.684804 6.032746 35 H 4.862156 5.264419 6.676021 6.282062 6.995291 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292944 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951564 6.156442 5.896754 4.634855 3.406445 41 H 4.471000 3.733541 4.038675 2.675805 2.146679 42 H 2.751550 4.143830 6.478745 6.199409 7.343647 43 H 3.082651 4.110013 6.087924 6.127021 7.400664 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922091 13.243355 13.627505 12.754981 11.378648 33 H 11.051239 12.174185 12.159950 11.019241 9.770184 34 H 6.964180 8.243478 8.690964 7.976412 6.645848 35 H 8.124439 8.980878 8.850487 7.836024 6.842590 36 H 6.262170 7.326730 7.310503 6.225611 4.935244 37 H 2.912489 4.246259 5.282276 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602027 9.716940 9.742172 8.658652 7.391392 43 H 8.490061 9.705140 9.958741 9.056286 7.743272 31 32 33 34 35 31 C 0.000000 32 H 15.041354 0.000000 33 H 13.450726 4.167569 0.000000 34 H 10.088211 5.542220 6.116196 0.000000 35 H 9.977832 7.926771 7.016518 4.185971 0.000000 36 H 8.629800 6.874837 4.862096 3.974840 5.106801 37 H 6.624621 9.746136 9.766717 4.959504 7.468620 38 H 4.587105 11.773280 11.261089 6.856889 8.499966 39 H 2.673357 14.056233 13.152387 9.028156 9.903498 40 H 2.673816 13.231923 11.204435 8.591790 7.996025 41 H 4.601124 10.751176 8.889205 6.242736 6.149368 42 H 11.050389 5.193886 2.567922 4.796740 6.233327 43 H 11.319878 4.805313 3.522060 4.759610 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611058 2.251674 0.000000 39 H 8.325671 4.699120 2.460952 0.000000 40 H 6.548767 6.332371 4.958548 4.300514 0.000000 41 H 4.133208 4.785246 4.295367 4.958039 2.483773 42 H 2.487942 7.486297 8.829356 10.683415 8.927333 43 H 3.234459 6.967947 8.516933 10.571836 9.498298 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120499 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267969 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5496169874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000012 -0.000009 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2130 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2482 2424. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 -0.000000277 -0.000000878 2 9 -0.000000284 0.000000633 0.000000394 3 9 -0.000000527 0.000001408 0.000000614 4 8 0.000000191 0.000000883 -0.000000834 5 1 0.000000105 0.000001297 -0.000000875 6 7 -0.000000434 0.000002812 -0.000000381 7 7 -0.000000085 0.000001907 -0.000000734 8 7 -0.000000395 0.000001902 -0.000000454 9 7 0.000000162 -0.000000625 0.000000125 10 7 0.000000523 -0.000003642 0.000000936 11 6 -0.000000308 0.000002610 -0.000000576 12 6 -0.000000369 0.000002271 -0.000000198 13 6 -0.000000142 0.000001362 -0.000000386 14 6 -0.000000013 0.000000752 -0.000000434 15 6 -0.000000187 0.000000899 0.000000299 16 6 -0.000000241 0.000000663 0.000000101 17 6 -0.000000397 0.000000716 0.000000471 18 6 -0.000000509 0.000000776 0.000000959 19 6 -0.000000701 0.000000839 0.000001010 20 6 -0.000000552 0.000001120 0.000000592 21 6 -0.000000051 0.000000392 -0.000000224 22 6 0.000000085 -0.000000164 -0.000000194 23 6 0.000000545 -0.000000891 -0.000000661 24 6 0.000000310 -0.000001007 -0.000000289 25 6 0.000000337 -0.000001619 -0.000000012 26 6 0.000000609 -0.000002079 -0.000000316 27 6 0.000000590 -0.000002720 -0.000000029 28 6 0.000000442 -0.000002656 0.000000425 29 6 0.000000227 -0.000002110 0.000000604 30 6 0.000000143 -0.000001702 0.000000449 31 6 0.000000260 -0.000003110 0.000000811 32 1 -0.000000233 0.000002781 -0.000000902 33 1 -0.000000581 0.000002299 0.000000139 34 1 -0.000000012 0.000000618 -0.000000291 35 1 -0.000000662 0.000000444 0.000001268 36 1 -0.000000124 0.000000331 0.000000190 37 1 0.000000677 -0.000001175 -0.000000931 38 1 0.000000748 -0.000002016 -0.000000598 39 1 0.000000775 -0.000002967 -0.000000177 40 1 0.000000026 -0.000002222 0.000001092 41 1 -0.000000026 -0.000001310 0.000000678 42 1 -0.000000284 0.000001300 -0.000000053 43 1 0.000000035 0.000001279 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003642 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000052 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.27D-11 DEPred=-5.30D-12 R= 4.29D+00 Trust test= 4.29D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.31183595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24720 0.75280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 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D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.723464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606851 5.318266 7.278284 2 9 0 -1.117584 7.949360 3.830025 3 9 0 3.886697 9.618560 3.858115 4 8 0 3.104099 5.630769 4.900760 5 1 0 3.259497 5.388348 3.966184 6 7 0 5.281237 7.428713 0.957484 7 7 0 4.376818 6.028888 2.470974 8 7 0 4.959883 7.077848 3.090264 9 7 0 2.045536 7.545522 8.477222 10 7 0 -0.362100 9.394131 15.463699 11 6 0 4.592444 6.286012 1.193325 12 6 0 5.490408 7.901365 2.173724 13 6 0 4.932939 7.176716 4.541271 14 6 0 3.528693 6.933771 5.059555 15 6 0 2.414505 8.012834 4.918593 16 6 0 1.056038 7.523325 4.579239 17 6 0 0.112347 8.380431 4.146424 18 6 0 0.347011 9.811563 4.260693 19 6 0 1.636149 10.187592 4.203214 20 6 0 2.660902 9.352323 4.356324 21 6 0 3.059356 7.586268 6.291728 22 6 0 2.276082 6.926756 7.357087 23 6 0 0.975944 5.536108 8.857424 24 6 0 1.308894 6.770022 9.345536 25 6 0 0.949588 7.317669 10.667248 26 6 0 0.334607 6.521074 11.642166 27 6 0 -0.006424 7.050542 12.876467 28 6 0 0.270953 8.394688 13.152899 29 6 0 0.890076 9.199494 12.190651 30 6 0 1.225459 8.659658 10.957982 31 6 0 -0.079715 8.948482 14.433004 32 1 0 4.240126 5.626652 0.413489 33 1 0 6.002626 8.815463 2.436779 34 1 0 0.824411 6.471839 4.695399 35 1 0 -0.477013 10.448587 4.576557 36 1 0 3.686060 8.378492 6.689137 37 1 0 0.399330 4.753523 9.328258 38 1 0 0.125885 5.475459 11.443461 39 1 0 -0.481503 6.430902 13.628522 40 1 0 1.103154 10.239265 12.412115 41 1 0 1.704731 9.273124 10.204445 42 1 0 5.314123 8.155702 4.821083 43 1 0 5.575880 6.399892 4.964191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122079 0.000000 3 F 5.948762 5.275400 0.000000 4 O 2.827018 4.934060 4.195478 0.000000 5 H 3.702182 5.073081 4.277820 0.977930 0.000000 6 N 7.609705 7.033311 3.892792 4.849944 4.159663 7 N 5.593561 5.976929 3.879449 2.771673 1.973411 8 N 5.646101 6.184042 2.862959 2.969152 2.552050 9 N 2.567209 5.636032 5.387347 4.192603 5.145538 10 N 9.353634 11.747361 12.360915 11.736827 12.702563 11 C 6.846679 6.505638 4.324935 4.048405 3.204886 12 C 6.914546 6.812576 2.890990 4.276307 3.808560 13 C 4.691261 6.140983 2.742977 2.421536 2.515829 14 C 3.350535 4.912337 2.963058 1.379605 1.912134 15 C 3.671667 3.696574 2.422873 2.479938 2.917022 16 C 3.528530 2.338260 3.594810 2.807080 3.128768 17 C 4.628060 1.341141 3.982688 4.132825 4.346216 18 C 5.557226 2.407968 3.567730 5.048788 5.304162 19 C 5.759101 3.568192 2.346883 4.837983 5.071901 20 C 5.091413 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861959 3.276763 2.400160 3.206097 22 C 1.743937 5.000286 4.699222 2.898058 3.851237 23 C 1.714405 5.956626 7.080394 4.493685 5.400063 24 C 2.543601 6.139992 6.698583 4.927139 5.886536 25 C 3.989322 7.170764 7.764341 6.382785 7.345898 26 C 4.702002 8.073315 9.099627 7.342295 8.292090 27 C 6.078083 9.158639 10.152919 8.677731 9.634431 28 C 6.764621 9.436224 10.048107 9.152255 10.117569 29 C 6.301512 8.688705 8.864903 8.413098 9.369143 30 C 4.985031 7.536720 7.642629 7.028043 7.982732 31 C 8.198353 10.700401 11.314137 10.583363 11.548991 32 H 7.358984 6.765555 5.284476 4.628841 3.693245 33 H 7.415753 7.306754 2.672511 4.961344 4.648543 34 H 2.935002 2.589070 4.469954 2.438556 2.763214 35 H 6.161332 2.685847 4.499675 6.011726 6.319816 36 H 3.746356 5.606574 3.097209 3.329707 4.066619 37 H 2.445288 6.537964 8.108808 5.261946 6.110269 38 H 4.423423 8.101285 9.425840 7.190328 8.107822 39 H 6.776777 9.935837 11.167058 9.469456 10.413586 40 H 7.129247 9.155742 9.016890 9.036730 9.975719 41 H 4.920661 7.095847 6.719837 6.584380 7.511637 42 H 5.275675 6.510885 2.259381 3.356462 3.551139 43 H 4.719972 6.963451 3.799548 2.589454 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618918 6.142593 0.000000 10 N 15.688862 14.233520 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422434 12 C 1.321511 2.198775 1.341523 7.192208 14.598070 13 C 3.609480 2.431648 1.454621 4.895388 12.339116 14 C 4.488136 2.870345 2.438682 3.775506 11.377076 15 C 4.924401 3.711812 3.270463 3.608097 10.991669 16 C 5.565821 4.207814 4.201845 4.021675 11.134743 17 C 6.147562 5.150009 5.129405 4.815611 11.372485 18 C 6.398105 5.809567 5.488322 5.079276 11.233185 19 C 5.606500 5.273210 4.685762 5.041356 11.463904 20 C 4.703036 4.188572 3.472961 4.541476 11.511475 21 C 5.780635 4.331200 3.757640 2.409539 9.954887 22 C 7.087866 5.393826 5.042955 1.300279 8.874970 23 C 9.193833 7.252277 7.176968 2.307883 7.766438 24 C 9.304451 7.564459 7.249338 1.377683 6.863678 25 C 10.632734 8.976958 8.576169 2.459519 5.388706 26 C 11.809124 10.034565 9.738491 3.740808 4.831560 27 C 13.044713 11.337146 10.974275 4.879436 3.508943 28 C 13.219841 11.685831 11.179300 5.072689 2.596043 29 C 12.190242 10.801955 10.192240 4.226141 3.509796 30 C 10.861607 9.427689 8.851498 2.840421 4.833351 31 C 14.582151 13.094841 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574501 16.182805 33 H 2.152160 3.226364 2.129239 7.332003 14.510177 34 H 5.894991 4.214721 4.477258 4.116567 11.220690 35 H 7.441423 6.893976 6.567403 5.477795 10.938691 36 H 6.024825 4.877570 4.033136 2.565620 9.716587 37 H 10.052836 8.029278 8.069305 3.351046 7.730372 38 H 11.846880 9.943955 9.783204 4.094972 5.635285 39 H 13.955644 12.176033 11.877798 5.845014 3.487529 40 H 12.512560 11.281420 10.571935 4.860835 3.489038 41 H 10.084619 8.801801 8.125689 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125118 43 H 4.147166 2.791330 2.085828 5.110498 12.428385 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621131 1.516426 0.000000 15 C 4.647897 4.124064 2.680293 1.557453 0.000000 16 C 5.049903 5.058958 3.892549 2.586948 1.483311 17 C 5.760091 5.748442 4.984269 3.820740 2.455871 18 C 6.313632 5.870164 5.296402 4.363825 2.818296 19 C 5.746429 4.919449 4.477552 3.860362 2.418094 20 C 4.810165 3.856829 3.151130 2.664018 1.473461 21 C 5.480396 4.792417 2.596564 1.471149 1.575846 22 C 6.615742 6.176489 3.879457 2.616818 2.673010 23 C 8.507635 8.405158 6.081002 4.784747 4.870116 24 C 8.801961 8.378538 6.031589 4.829488 4.729142 25 C 10.202448 9.648819 7.308526 6.184285 5.972963 26 C 11.285509 10.869172 8.485119 7.328252 7.194287 27 C 12.578947 12.061831 9.689619 8.579907 8.373450 28 C 12.890043 12.166691 9.868014 8.845867 8.517302 29 C 11.963991 11.098965 8.885347 7.933998 7.524286 30 C 10.598080 9.794283 7.557691 6.563155 6.189219 31 C 14.290098 13.506024 11.229970 10.244082 9.880314 32 H 1.080290 3.136232 4.463326 4.878588 5.415045 33 H 3.151653 1.080343 2.873779 4.066948 4.436014 34 H 5.147536 5.493079 4.171404 2.767514 2.225507 35 H 7.380561 6.918964 6.322497 5.350972 3.796151 36 H 5.950122 4.885927 2.759040 2.183465 2.210291 37 H 9.279432 9.328201 7.024294 5.724353 5.842019 38 H 11.210371 10.981400 8.581507 7.379704 7.365457 39 H 13.431309 13.001476 10.604270 9.474267 9.314088 40 H 12.396153 11.381495 9.273437 8.418413 7.926507 41 H 9.922803 8.983628 6.847466 5.938797 5.480178 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898659 3.169927 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626885 2.650190 22 C 3.092061 4.135611 4.650923 4.581428 3.877634 23 C 4.717872 5.570413 6.309121 6.613157 6.136977 24 C 4.832079 5.572783 6.002651 6.183070 5.778273 25 C 6.092412 6.659699 6.901200 7.105741 6.848078 26 C 7.170071 7.726109 8.081684 8.394961 8.155435 27 C 8.378326 8.831555 9.054265 9.368267 9.219851 28 C 8.653512 9.007883 9.004701 9.229036 9.165623 29 C 7.795555 8.123135 7.972063 8.082828 8.033421 30 C 6.481382 6.907555 6.852170 6.937588 6.791330 31 C 10.020863 10.304043 10.217775 10.446443 10.450528 32 H 5.575774 6.209400 6.889905 6.476487 5.649825 33 H 5.543328 6.148782 6.025351 4.906033 3.891015 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385979 4.370387 3.695238 2.727877 37 H 5.536808 6.331526 7.160078 7.571320 7.140293 38 H 7.223329 7.854031 8.393024 8.769622 8.466634 39 H 9.243752 9.698634 9.993574 10.365018 10.216803 40 H 8.290507 8.529866 8.197583 8.226348 8.252818 41 H 5.926681 6.327101 6.120581 6.070892 5.926302 42 H 4.311575 5.250156 5.265749 4.247097 2.947454 43 H 4.673250 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022625 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307773 7.332209 9.053349 9.469999 10.900769 33 H 5.003438 6.454748 8.788992 8.599179 9.773290 34 H 2.963983 3.065760 4.268608 4.684807 6.032751 35 H 4.862160 5.264426 6.676029 6.282076 6.995311 36 H 1.085500 2.131134 4.486128 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199407 7.343645 43 H 3.082651 4.110013 6.087923 6.127019 7.400659 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922091 13.243355 13.627506 12.754982 11.378649 33 H 11.051236 12.174182 12.159948 11.019241 9.770184 34 H 6.964187 8.243486 8.690970 7.976416 6.645851 35 H 8.124465 8.980906 8.850514 7.836045 6.842607 36 H 6.262167 7.326728 7.310501 6.225611 4.935245 37 H 2.912490 4.246260 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602021 9.716934 9.742168 8.658650 7.391391 43 H 8.490053 9.705132 9.958735 9.056283 7.743270 31 32 33 34 35 31 C 0.000000 32 H 15.041355 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088219 5.542220 6.116196 0.000000 35 H 9.977862 7.926764 7.016514 4.185971 0.000000 36 H 8.629798 6.874836 4.862095 3.974840 5.106806 37 H 6.624620 9.746136 9.766717 4.959504 7.468628 38 H 4.587105 11.773279 11.261085 6.856898 8.499992 39 H 2.673357 14.056233 13.152383 9.028165 9.903529 40 H 2.673816 13.231924 11.204435 8.591793 7.996044 41 H 4.601125 10.751177 8.889207 6.242736 6.149378 42 H 11.050385 5.193886 2.567922 4.796739 6.233328 43 H 11.319871 4.805312 3.522060 4.759610 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611054 2.251676 0.000000 39 H 8.325668 4.699121 2.460952 0.000000 40 H 6.548768 6.332370 4.958548 4.300514 0.000000 41 H 4.133210 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486296 8.829349 10.683408 8.927332 43 H 3.234458 6.967947 8.516922 10.571825 9.498297 41 42 43 41 H 0.000000 42 H 6.577001 0.000000 43 H 7.120501 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267966 0.0637219 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5494072912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000013 0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2798 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2645 638. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000000239 -0.000000820 2 9 -0.000000309 0.000000643 0.000000424 3 9 -0.000000586 0.000001416 0.000000591 4 8 0.000000154 0.000000890 -0.000000828 5 1 0.000000103 0.000001290 -0.000000900 6 7 -0.000000461 0.000002771 -0.000000345 7 7 -0.000000103 0.000001976 -0.000000764 8 7 -0.000000285 0.000001893 -0.000000432 9 7 0.000000149 -0.000000608 0.000000027 10 7 0.000000431 -0.000003616 0.000000903 11 6 -0.000000299 0.000002547 -0.000000659 12 6 -0.000000429 0.000002317 -0.000000162 13 6 -0.000000134 0.000001350 -0.000000384 14 6 -0.000000043 0.000000887 -0.000000406 15 6 -0.000000223 0.000000769 0.000000185 16 6 -0.000000200 0.000000685 0.000000043 17 6 -0.000000378 0.000000686 0.000000484 18 6 -0.000000589 0.000000737 0.000001005 19 6 -0.000000647 0.000000926 0.000001031 20 6 -0.000000472 0.000001072 0.000000596 21 6 -0.000000065 0.000000385 -0.000000107 22 6 0.000000124 -0.000000157 -0.000000251 23 6 0.000000518 -0.000000923 -0.000000671 24 6 0.000000312 -0.000001040 -0.000000254 25 6 0.000000364 -0.000001618 -0.000000006 26 6 0.000000549 -0.000002071 -0.000000251 27 6 0.000000570 -0.000002573 -0.000000031 28 6 0.000000397 -0.000002632 0.000000477 29 6 0.000000197 -0.000002204 0.000000729 30 6 0.000000194 -0.000001664 0.000000500 31 6 0.000000412 -0.000003206 0.000000660 32 1 -0.000000228 0.000002774 -0.000000913 33 1 -0.000000583 0.000002298 0.000000135 34 1 -0.000000002 0.000000631 -0.000000312 35 1 -0.000000651 0.000000447 0.000001316 36 1 -0.000000132 0.000000332 0.000000178 37 1 0.000000665 -0.000001190 -0.000000918 38 1 0.000000706 -0.000002027 -0.000000628 39 1 0.000000734 -0.000002951 -0.000000223 40 1 0.000000059 -0.000002248 0.000001086 41 1 0.000000025 -0.000001319 0.000000680 42 1 -0.000000269 0.000001290 -0.000000053 43 1 0.000000030 0.000001276 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000032 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 3.46D-11 DEPred=-9.72D-12 R=-3.55D+00 Trust test=-3.55D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.50913312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63853 0.36147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 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-0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.229527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606854 5.318267 7.278283 2 9 0 -1.117586 7.949361 3.830033 3 9 0 3.886693 9.618559 3.858109 4 8 0 3.104101 5.630770 4.900760 5 1 0 3.259499 5.388348 3.966184 6 7 0 5.281237 7.428711 0.957483 7 7 0 4.376821 6.028886 2.470975 8 7 0 4.959884 7.077849 3.090263 9 7 0 2.045537 7.545522 8.477222 10 7 0 -0.362101 9.394131 15.463698 11 6 0 4.592446 6.286008 1.193325 12 6 0 5.490407 7.901365 2.173722 13 6 0 4.932939 7.176719 4.541270 14 6 0 3.528694 6.933772 5.059554 15 6 0 2.414505 8.012834 4.918592 16 6 0 1.056038 7.523325 4.579240 17 6 0 0.112345 8.380431 4.146429 18 6 0 0.347009 9.811563 4.260700 19 6 0 1.636147 10.187592 4.203218 20 6 0 2.660900 9.352323 4.356323 21 6 0 3.059357 7.586268 6.291727 22 6 0 2.276084 6.926756 7.357087 23 6 0 0.975946 5.536108 8.857424 24 6 0 1.308895 6.770022 9.345535 25 6 0 0.949588 7.317669 10.667247 26 6 0 0.334602 6.521075 11.642163 27 6 0 -0.006429 7.050544 12.876464 28 6 0 0.270952 8.394688 13.152897 29 6 0 0.890079 9.199493 12.190652 30 6 0 1.225464 8.659657 10.957983 31 6 0 -0.079716 8.948482 14.433003 32 1 0 4.240129 5.626647 0.413490 33 1 0 6.002624 8.815464 2.436776 34 1 0 0.824411 6.471839 4.695399 35 1 0 -0.477014 10.448587 4.576567 36 1 0 3.686060 8.378494 6.689136 37 1 0 0.399333 4.753523 9.328257 38 1 0 0.125876 5.475461 11.443456 39 1 0 -0.481513 6.430904 13.628517 40 1 0 1.103161 10.239263 12.412117 41 1 0 1.704738 9.273122 10.204448 42 1 0 5.314122 8.155705 4.821081 43 1 0 5.575882 6.399895 4.964191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122076 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827017 4.934062 4.195478 0.000000 5 H 3.702182 5.073086 4.277819 0.977930 0.000000 6 N 7.609704 7.033318 3.892791 4.849943 4.159662 7 N 5.593560 5.976937 3.879448 2.771672 1.973410 8 N 5.646100 6.184047 2.862959 2.969152 2.552049 9 N 2.567210 5.636027 5.387350 4.192603 5.145538 10 N 9.353634 11.747352 12.360919 11.736827 12.702563 11 C 6.846678 6.505646 4.324934 4.048405 3.204885 12 C 6.914545 6.812580 2.890988 4.276306 3.808560 13 C 4.691261 6.140985 2.742978 2.421536 2.515828 14 C 3.350535 4.912338 2.963059 1.379605 1.912134 15 C 3.671667 3.696574 2.422874 2.479937 2.917022 16 C 3.528528 2.338260 3.594809 2.807081 3.128771 17 C 4.628058 1.341141 3.982687 4.132827 4.346220 18 C 5.557223 2.407968 3.567730 5.048788 5.304165 19 C 5.759098 3.568192 2.346883 4.837983 5.071903 20 C 5.091412 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861958 3.276765 2.400160 3.206097 22 C 1.743937 5.000282 4.699225 2.898057 3.851237 23 C 1.714405 5.956620 7.080396 4.493684 5.400062 24 C 2.543601 6.139985 6.698586 4.927138 5.886535 25 C 3.989322 7.170757 7.764345 6.382784 7.345898 26 C 4.702002 8.073304 9.099630 7.342295 8.292089 27 C 6.078083 9.158627 10.152922 8.677731 9.634431 28 C 6.764621 9.436215 10.048111 9.152254 10.117569 29 C 6.301512 8.688700 8.864907 8.413097 9.369143 30 C 4.985031 7.536715 7.642633 7.028043 7.982732 31 C 8.198353 10.700392 11.314141 10.583363 11.548991 32 H 7.358982 6.765566 5.284475 4.628840 3.693245 33 H 7.415752 7.306757 2.672510 4.961343 4.648542 34 H 2.935002 2.589070 4.469953 2.438557 2.763216 35 H 6.161328 2.685848 4.499675 6.011726 6.319819 36 H 3.746356 5.606572 3.097214 3.329708 4.066619 37 H 2.445288 6.537958 8.108809 5.261945 6.110268 38 H 4.423423 8.101271 9.425842 7.190328 8.107822 39 H 6.776777 9.935824 11.167061 9.469455 10.413585 40 H 7.129247 9.155738 9.016895 9.036729 9.975718 41 H 4.920661 7.095846 6.719842 6.584380 7.511636 42 H 5.275675 6.510886 2.259383 3.356463 3.551139 43 H 4.719971 6.963453 3.799549 2.589455 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618918 6.142593 0.000000 10 N 15.688863 14.233521 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422435 12 C 1.321511 2.198775 1.341523 7.192209 14.598071 13 C 3.609480 2.431648 1.454621 4.895388 12.339116 14 C 4.488136 2.870345 2.438682 3.775506 11.377076 15 C 4.924402 3.711814 3.270464 3.608097 10.991669 16 C 5.565824 4.207818 4.201846 4.021674 11.134741 17 C 6.147568 5.150016 5.129409 4.815607 11.372478 18 C 6.398112 5.809573 5.488326 5.079271 11.233176 19 C 5.606505 5.273215 4.685765 5.041353 11.463899 20 C 4.703038 4.188574 3.472962 4.541476 11.511475 21 C 5.780635 4.331201 3.757641 2.409539 9.954888 22 C 7.087866 5.393826 5.042955 1.300279 8.874970 23 C 9.193832 7.252276 7.176967 2.307883 7.766439 24 C 9.304451 7.564459 7.249338 1.377683 6.863679 25 C 10.632735 8.976958 8.576169 2.459519 5.388707 26 C 11.809124 10.034564 9.738492 3.740808 4.831560 27 C 13.044713 11.337145 10.974276 4.879436 3.508943 28 C 13.219841 11.685831 11.179300 5.072689 2.596043 29 C 12.190243 10.801955 10.192240 4.226141 3.509797 30 C 10.861608 9.427688 8.851498 2.840421 4.833351 31 C 14.582152 13.094842 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574502 16.182806 33 H 2.152160 3.226364 2.129239 7.332003 14.510178 34 H 5.894992 4.214723 4.477258 4.116567 11.220689 35 H 7.441430 6.893982 6.567407 5.477787 10.938679 36 H 6.024826 4.877570 4.033136 2.565620 9.716587 37 H 10.052835 8.029277 8.069305 3.351046 7.730372 38 H 11.846880 9.943954 9.783205 4.094972 5.635285 39 H 13.955644 12.176033 11.877799 5.845015 3.487529 40 H 12.512561 11.281420 10.571935 4.860835 3.489038 41 H 10.084620 8.801801 8.125689 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941998 12.125119 43 H 4.147166 2.791330 2.085828 5.110497 12.428384 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621130 1.516426 0.000000 15 C 4.647899 4.124065 2.680293 1.557453 0.000000 16 C 5.049906 5.058959 3.892550 2.586948 1.483311 17 C 5.760098 5.748446 4.984270 3.820740 2.455871 18 C 6.313640 5.870168 5.296402 4.363824 2.818295 19 C 5.746434 4.919452 4.477553 3.860361 2.418093 20 C 4.810167 3.856830 3.151130 2.664017 1.473462 21 C 5.480396 4.792417 2.596563 1.471149 1.575847 22 C 6.615742 6.176489 3.879457 2.616818 2.673010 23 C 8.507634 8.405158 6.081002 4.784746 4.870115 24 C 8.801960 8.378538 6.031589 4.829488 4.729142 25 C 10.202448 9.648819 7.308526 6.184285 5.972962 26 C 11.285509 10.869173 8.485120 7.328252 7.194286 27 C 12.578946 12.061832 9.689620 8.579907 8.373449 28 C 12.890043 12.166691 9.868014 8.845867 8.517301 29 C 11.963992 11.098966 8.885346 7.933998 7.524287 30 C 10.598080 9.794283 7.557690 6.563155 6.189220 31 C 14.290099 13.506025 11.229970 10.244082 9.880313 32 H 1.080290 3.136232 4.463325 4.878589 5.415047 33 H 3.151653 1.080343 2.873779 4.066947 4.436014 34 H 5.147538 5.493080 4.171405 2.767514 2.225507 35 H 7.380570 6.918969 6.322497 5.350971 3.796151 36 H 5.950123 4.885927 2.759039 2.183466 2.210291 37 H 9.279430 9.328200 7.024294 5.724352 5.842018 38 H 11.210371 10.981401 8.581509 7.379705 7.365456 39 H 13.431308 13.001477 10.604272 9.474268 9.314087 40 H 12.396154 11.381496 9.273436 8.418412 7.926508 41 H 9.922804 8.983628 6.847464 5.938796 5.480180 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898659 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092060 4.135608 4.650919 4.581425 3.877634 23 C 4.717870 5.570409 6.309116 6.613154 6.136976 24 C 4.832077 5.572778 6.002645 6.183066 5.778273 25 C 6.092410 6.659693 6.901193 7.105737 6.848078 26 C 7.170066 7.726101 8.081675 8.394955 8.155434 27 C 8.378322 8.831546 9.054255 9.368261 9.219850 28 C 8.653510 9.007876 9.004693 9.229032 9.165623 29 C 7.795554 8.123130 7.972057 8.082825 8.033422 30 C 6.481382 6.907551 6.852165 6.937586 6.791331 31 C 10.020860 10.304036 10.217766 10.446439 10.450528 32 H 5.575778 6.209409 6.889915 6.476494 5.649828 33 H 5.543329 6.148784 6.025354 4.906034 3.891015 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385978 4.370383 3.695236 2.727877 37 H 5.536806 6.331522 7.160073 7.571317 7.140293 38 H 7.223324 7.854020 8.393013 8.769615 8.466632 39 H 9.243747 9.698624 9.993563 10.365011 10.216801 40 H 8.290507 8.529864 8.197579 8.226346 8.252820 41 H 5.926682 6.327101 6.120579 6.070891 5.926304 42 H 4.311575 5.250156 5.265748 4.247096 2.947453 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307774 7.332209 9.053347 9.469999 10.900768 33 H 5.003438 6.454748 8.788992 8.599179 9.773291 34 H 2.963984 3.065760 4.268607 4.684806 6.032750 35 H 4.862156 5.264421 6.676022 6.282067 6.995300 36 H 1.085500 2.131134 4.486128 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199408 7.343645 43 H 3.082650 4.110012 6.087922 6.127018 7.400659 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922090 13.243355 13.627506 12.754983 11.378650 33 H 11.051237 12.174183 12.159949 11.019241 9.770184 34 H 6.964185 8.243483 8.690969 7.976416 6.645851 35 H 8.124451 8.980892 8.850502 7.836036 6.842599 36 H 6.262169 7.326729 7.310502 6.225610 4.935244 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602023 9.716936 9.742169 8.658650 7.391391 43 H 8.490054 9.705133 9.958734 9.056281 7.743268 31 32 33 34 35 31 C 0.000000 32 H 15.041356 0.000000 33 H 13.450725 4.167569 0.000000 34 H 10.088217 5.542222 6.116196 0.000000 35 H 9.977849 7.926775 7.016517 4.185971 0.000000 36 H 8.629799 6.874837 4.862096 3.974840 5.106801 37 H 6.624620 9.746134 9.766716 4.959503 7.468621 38 H 4.587105 11.773278 11.261086 6.856894 8.499977 39 H 2.673357 14.056232 13.152384 9.028162 9.903514 40 H 2.673816 13.231925 11.204435 8.591794 7.996037 41 H 4.601125 10.751178 8.889207 6.242738 6.149374 42 H 11.050386 5.193886 2.567922 4.796740 6.233326 43 H 11.319871 4.805312 3.522060 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611056 2.251675 0.000000 39 H 8.325670 4.699120 2.460952 0.000000 40 H 6.548767 6.332371 4.958548 4.300514 0.000000 41 H 4.133209 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829352 10.683410 8.927331 43 H 3.234457 6.967946 8.516925 10.571827 9.498294 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120497 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267966 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5494758977 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000003 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3270 1797. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3204 1150. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000360 -0.000000226 -0.000000801 2 9 -0.000000308 0.000000629 0.000000399 3 9 -0.000000580 0.000001430 0.000000649 4 8 0.000000174 0.000000937 -0.000000839 5 1 0.000000093 0.000001288 -0.000000905 6 7 -0.000000458 0.000002748 -0.000000380 7 7 -0.000000102 0.000002055 -0.000000807 8 7 -0.000000255 0.000001868 -0.000000419 9 7 0.000000109 -0.000000577 -0.000000044 10 7 0.000000435 -0.000003608 0.000000928 11 6 -0.000000296 0.000002527 -0.000000657 12 6 -0.000000450 0.000002290 -0.000000149 13 6 -0.000000148 0.000001351 -0.000000391 14 6 -0.000000058 0.000000826 -0.000000333 15 6 -0.000000201 0.000000843 0.000000199 16 6 -0.000000191 0.000000701 0.000000084 17 6 -0.000000366 0.000000711 0.000000465 18 6 -0.000000586 0.000000711 0.000000965 19 6 -0.000000648 0.000000939 0.000001019 20 6 -0.000000507 0.000001011 0.000000621 21 6 -0.000000033 0.000000391 -0.000000147 22 6 0.000000156 -0.000000155 -0.000000248 23 6 0.000000480 -0.000000936 -0.000000701 24 6 0.000000375 -0.000001083 -0.000000212 25 6 0.000000354 -0.000001610 -0.000000002 26 6 0.000000574 -0.000002096 -0.000000213 27 6 0.000000616 -0.000002490 0.000000029 28 6 0.000000389 -0.000002619 0.000000529 29 6 0.000000128 -0.000002232 0.000000791 30 6 0.000000145 -0.000001630 0.000000499 31 6 0.000000455 -0.000003278 0.000000509 32 1 -0.000000230 0.000002775 -0.000000913 33 1 -0.000000568 0.000002307 0.000000147 34 1 -0.000000012 0.000000625 -0.000000302 35 1 -0.000000654 0.000000444 0.000001281 36 1 -0.000000148 0.000000309 0.000000180 37 1 0.000000658 -0.000001187 -0.000000913 38 1 0.000000737 -0.000002035 -0.000000622 39 1 0.000000777 -0.000002952 -0.000000227 40 1 0.000000028 -0.000002259 0.000001066 41 1 0.000000001 -0.000001309 0.000000653 42 1 -0.000000283 0.000001286 -0.000000054 43 1 0.000000034 0.000001283 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003608 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000031 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.82D-11 DEPred=-3.23D-12 R= 8.73D+00 Trust test= 8.73D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.11026711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51313 0.48687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 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0.00000 0.00000 -0.00104 D109 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.462991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606852 5.318266 7.278283 2 9 0 -1.117585 7.949360 3.830028 3 9 0 3.886695 9.618560 3.858113 4 8 0 3.104100 5.630769 4.900759 5 1 0 3.259498 5.388348 3.966184 6 7 0 5.281237 7.428713 0.957483 7 7 0 4.376820 6.028887 2.470974 8 7 0 4.959883 7.077849 3.090264 9 7 0 2.045536 7.545522 8.477222 10 7 0 -0.362100 9.394131 15.463698 11 6 0 4.592445 6.286010 1.193325 12 6 0 5.490407 7.901366 2.173723 13 6 0 4.932939 7.176718 4.541271 14 6 0 3.528693 6.933771 5.059554 15 6 0 2.414505 8.012834 4.918592 16 6 0 1.056038 7.523325 4.579239 17 6 0 0.112346 8.380431 4.146426 18 6 0 0.347010 9.811562 4.260697 19 6 0 1.636148 10.187592 4.203217 20 6 0 2.660901 9.352323 4.356324 21 6 0 3.059356 7.586268 6.291728 22 6 0 2.276083 6.926756 7.357087 23 6 0 0.975945 5.536108 8.857424 24 6 0 1.308894 6.770022 9.345536 25 6 0 0.949588 7.317669 10.667248 26 6 0 0.334604 6.521075 11.642165 27 6 0 -0.006427 7.050544 12.876465 28 6 0 0.270953 8.394689 13.152898 29 6 0 0.890078 9.199494 12.190651 30 6 0 1.225462 8.659657 10.957982 31 6 0 -0.079715 8.948482 14.433003 32 1 0 4.240129 5.626649 0.413489 33 1 0 6.002624 8.815464 2.436778 34 1 0 0.824411 6.471839 4.695399 35 1 0 -0.477014 10.448587 4.576562 36 1 0 3.686060 8.378492 6.689137 37 1 0 0.399331 4.753523 9.328258 38 1 0 0.125880 5.475460 11.443458 39 1 0 -0.481509 6.430903 13.628519 40 1 0 1.103159 10.239264 12.412116 41 1 0 1.704736 9.273123 10.204447 42 1 0 5.314122 8.155704 4.821082 43 1 0 5.575881 6.399894 4.964191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122077 0.000000 3 F 5.948763 5.275399 0.000000 4 O 2.827018 4.934061 4.195478 0.000000 5 H 3.702183 5.073084 4.277820 0.977930 0.000000 6 N 7.609705 7.033315 3.892792 4.849944 4.159663 7 N 5.593561 5.976934 3.879449 2.771673 1.973411 8 N 5.646101 6.184044 2.862959 2.969152 2.552050 9 N 2.567209 5.636030 5.387348 4.192603 5.145538 10 N 9.353634 11.747357 12.360916 11.736827 12.702563 11 C 6.846679 6.505643 4.324935 4.048405 3.204886 12 C 6.914546 6.812577 2.890989 4.276307 3.808560 13 C 4.691262 6.140984 2.742977 2.421536 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912134 15 C 3.671667 3.696574 2.422874 2.479938 2.917022 16 C 3.528529 2.338260 3.594809 2.807080 3.128770 17 C 4.628059 1.341141 3.982687 4.132826 4.346218 18 C 5.557224 2.407968 3.567730 5.048788 5.304164 19 C 5.759099 3.568192 2.346883 4.837983 5.071902 20 C 5.091413 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861958 3.276764 2.400160 3.206097 22 C 1.743937 5.000284 4.699224 2.898058 3.851237 23 C 1.714405 5.956623 7.080395 4.493685 5.400063 24 C 2.543601 6.139989 6.698585 4.927139 5.886536 25 C 3.989322 7.170761 7.764343 6.382785 7.345898 26 C 4.702002 8.073309 9.099628 7.342295 8.292090 27 C 6.078083 9.158633 10.152920 8.677731 9.634432 28 C 6.764621 9.436220 10.048109 9.152255 10.117569 29 C 6.301512 8.688703 8.864904 8.413098 9.369143 30 C 4.985031 7.536718 7.642631 7.028043 7.982732 31 C 8.198353 10.700397 11.314138 10.583363 11.548992 32 H 7.358984 6.765561 5.284477 4.628841 3.693245 33 H 7.415752 7.306754 2.672510 4.961343 4.648542 34 H 2.935002 2.589070 4.469954 2.438556 2.763215 35 H 6.161330 2.685847 4.499675 6.011726 6.319818 36 H 3.746356 5.606573 3.097211 3.329708 4.066619 37 H 2.445288 6.537961 8.108808 5.261946 6.110269 38 H 4.423423 8.101278 9.425841 7.190329 8.107823 39 H 6.776777 9.935830 11.167059 9.469456 10.413586 40 H 7.129247 9.155741 9.016891 9.036729 9.975719 41 H 4.920661 7.095847 6.719838 6.584380 7.511637 42 H 5.275675 6.510885 2.259382 3.356463 3.551139 43 H 4.719972 6.963452 3.799548 2.589455 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618918 6.142593 0.000000 10 N 15.688862 14.233521 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422435 12 C 1.321511 2.198775 1.341523 7.192208 14.598070 13 C 3.609480 2.431648 1.454621 4.895388 12.339116 14 C 4.488136 2.870346 2.438682 3.775506 11.377076 15 C 4.924402 3.711814 3.270463 3.608097 10.991669 16 C 5.565822 4.207817 4.201846 4.021675 11.134742 17 C 6.147565 5.150013 5.129407 4.815609 11.372481 18 C 6.398108 5.809571 5.488324 5.079273 11.233180 19 C 5.606503 5.273213 4.685764 5.041354 11.463901 20 C 4.703037 4.188574 3.472962 4.541476 11.511474 21 C 5.780635 4.331201 3.757641 2.409539 9.954887 22 C 7.087866 5.393826 5.042955 1.300279 8.874970 23 C 9.193833 7.252277 7.176968 2.307883 7.766438 24 C 9.304451 7.564460 7.249338 1.377683 6.863678 25 C 10.632735 8.976958 8.576169 2.459519 5.388706 26 C 11.809124 10.034565 9.738492 3.740808 4.831560 27 C 13.044713 11.337146 10.974275 4.879436 3.508943 28 C 13.219841 11.685832 11.179300 5.072689 2.596043 29 C 12.190242 10.801955 10.192239 4.226141 3.509796 30 C 10.861607 9.427689 8.851498 2.840421 4.833351 31 C 14.582151 13.094842 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574502 16.182806 33 H 2.152160 3.226364 2.129239 7.332002 14.510176 34 H 5.894991 4.214722 4.477258 4.116568 11.220689 35 H 7.441427 6.893980 6.567405 5.477791 10.938684 36 H 6.024825 4.877570 4.033136 2.565620 9.716586 37 H 10.052836 8.029278 8.069305 3.351046 7.730372 38 H 11.846881 9.943955 9.783205 4.094972 5.635285 39 H 13.955645 12.176033 11.877799 5.845015 3.487529 40 H 12.512560 11.281420 10.571935 4.860835 3.489038 41 H 10.084619 8.801801 8.125688 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125118 43 H 4.147166 2.791330 2.085828 5.110497 12.428384 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621130 1.516426 0.000000 15 C 4.647898 4.124064 2.680293 1.557453 0.000000 16 C 5.049905 5.058958 3.892549 2.586948 1.483311 17 C 5.760095 5.748443 4.984269 3.820740 2.455871 18 C 6.313637 5.870166 5.296402 4.363824 2.818295 19 C 5.746432 4.919450 4.477552 3.860361 2.418094 20 C 4.810167 3.856829 3.151130 2.664018 1.473462 21 C 5.480396 4.792417 2.596563 1.471149 1.575846 22 C 6.615743 6.176488 3.879457 2.616818 2.673010 23 C 8.507635 8.405158 6.081002 4.784747 4.870115 24 C 8.801961 8.378538 6.031589 4.829488 4.729142 25 C 10.202448 9.648819 7.308526 6.184285 5.972962 26 C 11.285510 10.869172 8.485119 7.328252 7.194287 27 C 12.578947 12.061832 9.689619 8.579907 8.373449 28 C 12.890043 12.166691 9.868014 8.845867 8.517301 29 C 11.963992 11.098965 8.885346 7.933998 7.524286 30 C 10.598080 9.794283 7.557690 6.563155 6.189219 31 C 14.290099 13.506023 11.229970 10.244082 9.880313 32 H 1.080290 3.136232 4.463326 4.878589 5.415046 33 H 3.151653 1.080343 2.873779 4.066947 4.436013 34 H 5.147537 5.493079 4.171404 2.767514 2.225507 35 H 7.380566 6.918966 6.322497 5.350972 3.796151 36 H 5.950123 4.885927 2.759039 2.183465 2.210291 37 H 9.279432 9.328201 7.024294 5.724353 5.842018 38 H 11.210372 10.981401 8.581509 7.379705 7.365456 39 H 13.431309 13.001477 10.604271 9.474268 9.314087 40 H 12.396153 11.381495 9.273436 8.418412 7.926508 41 H 9.922803 8.983627 6.847465 5.938796 5.480179 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898659 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626884 2.650190 22 C 3.092061 4.135610 4.650921 4.581426 3.877633 23 C 4.717871 5.570411 6.309119 6.613155 6.136977 24 C 4.832078 5.572781 6.002648 6.183068 5.778273 25 C 6.092411 6.659696 6.901196 7.105739 6.848078 26 C 7.170069 7.726105 8.081679 8.394958 8.155434 27 C 8.378324 8.831551 9.054259 9.368264 9.219850 28 C 8.653511 9.007879 9.004697 9.229033 9.165622 29 C 7.795555 8.123133 7.972060 8.082826 8.033421 30 C 6.481382 6.907553 6.852168 6.937586 6.791330 31 C 10.020862 10.304040 10.217770 10.446440 10.450528 32 H 5.575777 6.209406 6.889911 6.476492 5.649827 33 H 5.543328 6.148782 6.025352 4.906032 3.891014 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385979 4.370385 3.695237 2.727877 37 H 5.536807 6.331524 7.160075 7.571318 7.140293 38 H 7.223326 7.854025 8.393018 8.769618 8.466633 39 H 9.243749 9.698629 9.993568 10.365013 10.216802 40 H 8.290507 8.529865 8.197581 8.226347 8.252819 41 H 5.926682 6.327102 6.120580 6.070891 5.926303 42 H 4.311574 5.250156 5.265748 4.247096 2.947453 43 H 4.673250 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022625 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307774 7.332210 9.053349 9.469999 10.900769 33 H 5.003437 6.454748 8.788992 8.599178 9.773290 34 H 2.963984 3.065760 4.268608 4.684807 6.032751 35 H 4.862158 5.264423 6.676025 6.282071 6.995305 36 H 1.085500 2.131134 4.486128 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840255 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951565 6.156443 5.896753 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199407 7.343645 43 H 3.082650 4.110013 6.087923 6.127018 7.400659 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922092 13.243356 13.627506 12.754983 11.378650 33 H 11.051236 12.174182 12.159948 11.019240 9.770183 34 H 6.964186 8.243485 8.690970 7.976417 6.645852 35 H 8.124457 8.980898 8.850507 7.836040 6.842603 36 H 6.262168 7.326728 7.310501 6.225610 4.935244 37 H 2.912489 4.246260 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602022 9.716935 9.742168 8.658650 7.391391 43 H 8.490054 9.705132 9.958735 9.056282 7.743269 31 32 33 34 35 31 C 0.000000 32 H 15.041356 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088218 5.542222 6.116195 0.000000 35 H 9.977855 7.926771 7.016515 4.185971 0.000000 36 H 8.629798 6.874837 4.862095 3.974840 5.106804 37 H 6.624620 9.746136 9.766716 4.959504 7.468624 38 H 4.587105 11.773280 11.261085 6.856896 8.499984 39 H 2.673357 14.056233 13.152383 9.028164 9.903520 40 H 2.673816 13.231925 11.204434 8.591794 7.996041 41 H 4.601124 10.751178 8.889205 6.242738 6.149376 42 H 11.050385 5.193886 2.567922 4.796739 6.233327 43 H 11.319871 4.805312 3.522060 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611056 2.251676 0.000000 39 H 8.325669 4.699121 2.460952 0.000000 40 H 6.548767 6.332370 4.958548 4.300514 0.000000 41 H 4.133209 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829351 10.683409 8.927331 43 H 3.234458 6.967947 8.516924 10.571827 9.498295 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120498 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267966 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5494190797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1970 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2830 1362. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 -0.000000249 -0.000000823 2 9 -0.000000318 0.000000657 0.000000491 3 9 -0.000000618 0.000001389 0.000000457 4 8 0.000000169 0.000000891 -0.000000788 5 1 0.000000108 0.000001283 -0.000000912 6 7 -0.000000461 0.000002707 -0.000000305 7 7 -0.000000122 0.000001990 -0.000000711 8 7 -0.000000275 0.000001941 -0.000000443 9 7 0.000000122 -0.000000624 0.000000013 10 7 0.000000465 -0.000003684 0.000000861 11 6 -0.000000232 0.000002556 -0.000000697 12 6 -0.000000464 0.000002296 -0.000000230 13 6 -0.000000135 0.000001353 -0.000000398 14 6 -0.000000103 0.000000890 -0.000000399 15 6 -0.000000165 0.000000795 0.000000154 16 6 -0.000000191 0.000000707 -0.000000011 17 6 -0.000000400 0.000000660 0.000000480 18 6 -0.000000538 0.000000769 0.000001076 19 6 -0.000000664 0.000000894 0.000001012 20 6 -0.000000498 0.000001082 0.000000671 21 6 -0.000000051 0.000000407 -0.000000107 22 6 0.000000144 -0.000000138 -0.000000218 23 6 0.000000514 -0.000000916 -0.000000664 24 6 0.000000314 -0.000001019 -0.000000247 25 6 0.000000348 -0.000001601 0.000000005 26 6 0.000000550 -0.000002039 -0.000000348 27 6 0.000000486 -0.000002806 -0.000000105 28 6 0.000000434 -0.000002717 0.000000321 29 6 0.000000348 -0.000002080 0.000000552 30 6 0.000000228 -0.000001757 0.000000454 31 6 0.000000281 -0.000002984 0.000001088 32 1 -0.000000228 0.000002763 -0.000000899 33 1 -0.000000583 0.000002298 0.000000135 34 1 -0.000000006 0.000000606 -0.000000314 35 1 -0.000000649 0.000000447 0.000001337 36 1 -0.000000144 0.000000322 0.000000175 37 1 0.000000668 -0.000001189 -0.000000921 38 1 0.000000693 -0.000002006 -0.000000623 39 1 0.000000705 -0.000002942 -0.000000182 40 1 0.000000066 -0.000002215 0.000001137 41 1 0.000000032 -0.000001325 0.000000709 42 1 -0.000000277 0.000001300 -0.000000059 43 1 0.000000038 0.000001283 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000099 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.14D-11 DEPred=-1.46D-12 R=-7.77D+00 Trust test=-7.77D+00 RLast= 7.89D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.88471511D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29844 0.70156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 -0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 0.00000 -0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 -0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 -0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 -0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 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-0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.210458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606846 5.318272 7.278279 2 9 0 -1.117591 7.949364 3.830036 3 9 0 3.886687 9.618559 3.858096 4 8 0 3.104101 5.630772 4.900760 5 1 0 3.259501 5.388349 3.966186 6 7 0 5.281248 7.428701 0.957484 7 7 0 4.376829 6.028880 2.470979 8 7 0 4.959887 7.077847 3.090265 9 7 0 2.045534 7.545525 8.477220 10 7 0 -0.362092 9.394122 15.463704 11 6 0 4.592458 6.285998 1.193329 12 6 0 5.490412 7.901360 2.173722 13 6 0 4.932938 7.176723 4.541271 14 6 0 3.528691 6.933775 5.059553 15 6 0 2.414503 8.012835 4.918588 16 6 0 1.056035 7.523326 4.579238 17 6 0 0.112341 8.380433 4.146430 18 6 0 0.347005 9.811565 4.260702 19 6 0 1.636143 10.187593 4.203217 20 6 0 2.660897 9.352325 4.356318 21 6 0 3.059353 7.586273 6.291725 22 6 0 2.276079 6.926760 7.357084 23 6 0 0.975939 5.536112 8.857420 24 6 0 1.308891 6.770025 9.345533 25 6 0 0.949587 7.317670 10.667247 26 6 0 0.334603 6.521074 11.642163 27 6 0 -0.006426 7.050541 12.876465 28 6 0 0.270956 8.394685 13.152900 29 6 0 0.890080 9.199492 12.190654 30 6 0 1.225462 8.659658 10.957983 31 6 0 -0.079709 8.948476 14.433007 32 1 0 4.240146 5.626632 0.413496 33 1 0 6.002626 8.815462 2.436774 34 1 0 0.824408 6.471840 4.695395 35 1 0 -0.477017 10.448589 4.576574 36 1 0 3.686055 8.378498 6.689134 37 1 0 0.399325 4.753528 9.328252 38 1 0 0.125878 5.475460 11.443454 39 1 0 -0.481507 6.430899 13.628518 40 1 0 1.103162 10.239262 12.412121 41 1 0 1.704735 9.273124 10.204448 42 1 0 5.314117 8.155712 4.821079 43 1 0 5.575881 6.399903 4.964197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948764 5.275396 0.000000 4 O 2.827017 4.934065 4.195478 0.000000 5 H 3.702181 5.073093 4.277818 0.977930 0.000000 6 N 7.609703 7.033334 3.892792 4.849943 4.159661 7 N 5.593559 5.976951 3.879449 2.771672 1.973409 8 N 5.646100 6.184055 2.862960 2.969151 2.552048 9 N 2.567210 5.636024 5.387358 4.192602 5.145538 10 N 9.353633 11.747355 12.360932 11.736826 12.702562 11 C 6.846677 6.505665 4.324935 4.048404 3.204884 12 C 6.914545 6.812590 2.890990 4.276306 3.808558 13 C 4.691261 6.140988 2.742979 2.421537 2.515829 14 C 3.350535 4.912339 2.963060 1.379605 1.912134 15 C 3.671665 3.696575 2.422874 2.479937 2.917023 16 C 3.528524 2.338260 3.594807 2.807083 3.128774 17 C 4.628051 1.341141 3.982685 4.132829 4.346226 18 C 5.557216 2.407968 3.567729 5.048790 5.304170 19 C 5.759093 3.568191 2.346883 4.837984 5.071905 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861955 3.276770 2.400160 3.206098 22 C 1.743937 5.000278 4.699229 2.898057 3.851237 23 C 1.714405 5.956613 7.080400 4.493683 5.400061 24 C 2.543601 6.139981 6.698593 4.927138 5.886535 25 C 3.989322 7.170754 7.764353 6.382783 7.345897 26 C 4.702001 8.073302 9.099638 7.342293 8.292088 27 C 6.078082 9.158627 10.152932 8.677729 9.634430 28 C 6.764621 9.436216 10.048122 9.152253 10.117568 29 C 6.301512 8.688700 8.864919 8.413097 9.369144 30 C 4.985031 7.536714 7.642644 7.028043 7.982732 31 C 8.198353 10.700394 11.314153 10.583362 11.548991 32 H 7.358981 6.765588 5.284476 4.628840 3.693244 33 H 7.415752 7.306764 2.672511 4.961343 4.648541 34 H 2.934999 2.589070 4.469951 2.438558 2.763219 35 H 6.161319 2.685848 4.499675 6.011727 6.319824 36 H 3.746356 5.606569 3.097221 3.329708 4.066619 37 H 2.445288 6.537950 8.108812 5.261944 6.110267 38 H 4.423422 8.101269 9.425848 7.190326 8.107819 39 H 6.776776 9.935823 11.167069 9.469453 10.413584 40 H 7.129248 9.155739 9.016908 9.036729 9.975720 41 H 4.920661 7.095844 6.719853 6.584381 7.511638 42 H 5.275676 6.510885 2.259384 3.356463 3.551139 43 H 4.719972 6.963456 3.799550 2.589457 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618919 6.142594 0.000000 10 N 15.688868 14.233521 13.667135 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422439 12 C 1.321511 2.198775 1.341523 7.192211 14.598074 13 C 3.609480 2.431648 1.454621 4.895386 12.339114 14 C 4.488137 2.870346 2.438682 3.775506 11.377076 15 C 4.924407 3.711818 3.270466 3.608099 10.991674 16 C 5.565832 4.207826 4.201851 4.021675 11.134746 17 C 6.147583 5.150028 5.129416 4.815604 11.372482 18 C 6.398128 5.809586 5.488334 5.079267 11.233180 19 C 5.606519 5.273225 4.685771 5.041352 11.463905 20 C 4.703046 4.188581 3.472966 4.541479 11.511483 21 C 5.780638 4.331203 3.757642 2.409539 9.954888 22 C 7.087868 5.393826 5.042955 1.300279 8.874971 23 C 9.193833 7.252275 7.176967 2.307883 7.766438 24 C 9.304453 7.564459 7.249338 1.377683 6.863679 25 C 10.632738 8.976958 8.576169 2.459519 5.388706 26 C 11.809125 10.034563 9.738490 3.740808 4.831559 27 C 13.044715 11.337145 10.974275 4.879437 3.508943 28 C 13.219846 11.685832 11.179300 5.072690 2.596043 29 C 12.190249 10.801957 10.192241 4.226141 3.509797 30 C 10.861613 9.427690 8.851499 2.840422 4.833351 31 C 14.582157 13.094842 12.552075 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182810 33 H 2.152160 3.226364 2.129239 7.332005 14.510182 34 H 5.894996 4.214728 4.477261 4.116570 11.220695 35 H 7.441448 6.893995 6.567414 5.477781 10.938680 36 H 6.024829 4.877572 4.033138 2.565620 9.716587 37 H 10.052835 8.029275 8.069304 3.351046 7.730371 38 H 11.846880 9.943952 9.783203 4.094972 5.635285 39 H 13.955646 12.176031 11.877798 5.845015 3.487529 40 H 12.512568 11.281423 10.571938 4.860836 3.489038 41 H 10.084627 8.801804 8.125691 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125118 43 H 4.147166 2.791330 2.085828 5.110492 12.428376 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621131 1.516426 0.000000 15 C 4.647904 4.124068 2.680292 1.557452 0.000000 16 C 5.049916 5.058964 3.892551 2.586949 1.483312 17 C 5.760114 5.748455 4.984272 3.820741 2.455872 18 C 6.313658 5.870179 5.296403 4.363824 2.818295 19 C 5.746449 4.919461 4.477552 3.860360 2.418092 20 C 4.810176 3.856835 3.151130 2.664017 1.473462 21 C 5.480399 4.792419 2.596563 1.471149 1.575846 22 C 6.615744 6.176490 3.879456 2.616818 2.673010 23 C 8.507633 8.405158 6.081001 4.784746 4.870115 24 C 8.801962 8.378539 6.031587 4.829488 4.729143 25 C 10.202450 9.648821 7.308524 6.184285 5.972965 26 C 11.285509 10.869173 8.485117 7.328252 7.194288 27 C 12.578948 12.061833 9.689617 8.579906 8.373452 28 C 12.890046 12.166694 9.868012 8.845867 8.517305 29 C 11.963996 11.098970 8.885344 7.933999 7.524291 30 C 10.598085 9.794287 7.557689 6.563156 6.189224 31 C 14.290102 13.506028 11.229968 10.244082 9.880318 32 H 1.080290 3.136232 4.463326 4.878590 5.415053 33 H 3.151653 1.080343 2.873779 4.066948 4.436016 34 H 5.147543 5.493082 4.171406 2.767515 2.225507 35 H 7.380589 6.918980 6.322496 5.350970 3.796150 36 H 5.950126 4.885930 2.759039 2.183466 2.210291 37 H 9.279429 9.328201 7.024294 5.724352 5.842017 38 H 11.210369 10.981401 8.581506 7.379703 7.365457 39 H 13.431308 13.001478 10.604268 9.474267 9.314090 40 H 12.396160 11.381501 9.273435 8.418414 7.926514 41 H 9.922809 8.983633 6.847464 5.938798 5.480184 42 H 4.144538 2.665385 1.087203 2.176636 2.904769 43 H 3.898659 3.169926 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730665 4.053863 3.626880 2.650190 22 C 3.092059 4.135605 4.650914 4.581422 3.877634 23 C 4.717868 5.570403 6.309110 6.613150 6.136976 24 C 4.832077 5.572775 6.002641 6.183064 5.778275 25 C 6.092412 6.659692 6.901190 7.105737 6.848082 26 C 7.170068 7.726100 8.081673 8.394955 8.155437 27 C 8.378325 8.831547 9.054255 9.368263 9.219855 28 C 8.653514 9.007878 9.004694 9.229035 9.165629 29 C 7.795558 8.123132 7.972057 8.082828 8.033428 30 C 6.481385 6.907551 6.852164 6.937587 6.791336 31 C 10.020865 10.304039 10.217769 10.446443 10.450535 32 H 5.575789 6.209428 6.889936 6.476511 5.649838 33 H 5.543332 6.148791 6.025361 4.906041 3.891018 34 H 1.082944 2.109770 3.401564 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385975 4.370379 3.695233 2.727878 37 H 5.536803 6.331515 7.160066 7.571313 7.140292 38 H 7.223325 7.854019 8.393011 8.769614 8.466635 39 H 9.243749 9.698625 9.993563 10.365013 10.216806 40 H 8.290512 8.529866 8.197580 8.226351 8.252827 41 H 5.926686 6.327100 6.120577 6.070893 5.926310 42 H 4.311573 5.250155 5.265745 4.247092 2.947450 43 H 4.673252 5.868689 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306093 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421893 30 C 5.127307 4.131973 3.772422 2.485491 1.400559 31 C 8.831183 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332211 9.053347 9.470000 10.900771 33 H 5.003439 6.454750 8.788993 8.599180 9.773293 34 H 2.963985 3.065761 4.268606 4.684808 6.032753 35 H 4.862151 5.264414 6.676013 6.282060 6.995295 36 H 1.085500 2.131134 4.486128 3.910825 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751549 4.143829 6.478745 6.199407 7.343645 43 H 3.082648 4.110010 6.087921 6.127014 7.400653 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922091 13.243356 13.627510 12.754989 11.378655 33 H 11.051238 12.174185 12.159952 11.019245 9.770188 34 H 6.964188 8.243487 8.690974 7.976422 6.645856 35 H 8.124447 8.980889 8.850500 7.836033 6.842594 36 H 6.262168 7.326728 7.310502 6.225611 4.935245 37 H 2.912489 4.246259 5.282275 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602022 9.716935 9.742167 8.658650 7.391391 43 H 8.490047 9.705125 9.958727 9.056275 7.743262 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450729 4.167569 0.000000 34 H 10.088223 5.542229 6.116197 0.000000 35 H 9.977849 7.926798 7.016524 4.185972 0.000000 36 H 8.629799 6.874840 4.862098 3.974841 5.106795 37 H 6.624620 9.746133 9.766717 4.959502 7.468611 38 H 4.587105 11.773277 11.261086 6.856896 8.499973 39 H 2.673357 14.056232 13.152385 9.028166 9.903512 40 H 2.673816 13.231932 11.204441 8.591800 7.996035 41 H 4.601125 10.751185 8.889212 6.242743 6.149368 42 H 11.050385 5.193886 2.567922 4.796739 6.233322 43 H 11.319863 4.805312 3.522059 4.759614 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611055 2.251675 0.000000 39 H 8.325669 4.699120 2.460952 0.000000 40 H 6.548767 6.332370 4.958548 4.300514 0.000000 41 H 4.133209 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829350 10.683408 8.927331 43 H 3.234454 6.967945 8.516919 10.571819 9.498287 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492083194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000009 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2867 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000000241 -0.000000789 2 9 -0.000000302 0.000000638 0.000000396 3 9 -0.000000554 0.000001441 0.000000634 4 8 0.000000147 0.000000928 -0.000000825 5 1 0.000000112 0.000001278 -0.000000923 6 7 -0.000000470 0.000002749 -0.000000291 7 7 -0.000000088 0.000002011 -0.000000789 8 7 -0.000000262 0.000001906 -0.000000446 9 7 0.000000152 -0.000000618 -0.000000011 10 7 0.000000441 -0.000003615 0.000000886 11 6 -0.000000303 0.000002533 -0.000000705 12 6 -0.000000443 0.000002322 -0.000000148 13 6 -0.000000105 0.000001313 -0.000000401 14 6 -0.000000056 0.000000849 -0.000000378 15 6 -0.000000244 0.000000815 0.000000179 16 6 -0.000000154 0.000000692 0.000000079 17 6 -0.000000391 0.000000712 0.000000479 18 6 -0.000000620 0.000000692 0.000000975 19 6 -0.000000598 0.000000932 0.000001029 20 6 -0.000000537 0.000001042 0.000000588 21 6 -0.000000047 0.000000387 -0.000000100 22 6 0.000000106 -0.000000138 -0.000000239 23 6 0.000000506 -0.000000933 -0.000000672 24 6 0.000000329 -0.000001041 -0.000000243 25 6 0.000000364 -0.000001604 -0.000000010 26 6 0.000000571 -0.000002079 -0.000000231 27 6 0.000000592 -0.000002616 -0.000000027 28 6 0.000000410 -0.000002641 0.000000456 29 6 0.000000194 -0.000002192 0.000000696 30 6 0.000000166 -0.000001672 0.000000484 31 6 0.000000397 -0.000003187 0.000000718 32 1 -0.000000235 0.000002772 -0.000000916 33 1 -0.000000587 0.000002296 0.000000136 34 1 -0.000000016 0.000000619 -0.000000303 35 1 -0.000000659 0.000000454 0.000001296 36 1 -0.000000129 0.000000321 0.000000181 37 1 0.000000661 -0.000001191 -0.000000917 38 1 0.000000716 -0.000002029 -0.000000620 39 1 0.000000748 -0.000002949 -0.000000213 40 1 0.000000044 -0.000002233 0.000001088 41 1 0.000000011 -0.000001311 0.000000673 42 1 -0.000000267 0.000001304 -0.000000050 43 1 0.000000019 0.000001284 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000021 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -2.27D-11 DEPred=-1.21D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.42082616D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95006 0.04994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 0.00000 -0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 -0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 0.00000 -0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 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-0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.029963D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606848 5.318269 7.278281 2 9 0 -1.117589 7.949361 3.830031 3 9 0 3.886690 9.618560 3.858105 4 8 0 3.104101 5.630771 4.900759 5 1 0 3.259502 5.388348 3.966185 6 7 0 5.281242 7.428708 0.957484 7 7 0 4.376828 6.028882 2.470977 8 7 0 4.959885 7.077848 3.090265 9 7 0 2.045535 7.545523 8.477221 10 7 0 -0.362094 9.394128 15.463701 11 6 0 4.592455 6.286003 1.193327 12 6 0 5.490407 7.901365 2.173722 13 6 0 4.932938 7.176721 4.541271 14 6 0 3.528692 6.933773 5.059553 15 6 0 2.414503 8.012834 4.918590 16 6 0 1.056036 7.523325 4.579238 17 6 0 0.112343 8.380431 4.146428 18 6 0 0.347006 9.811563 4.260699 19 6 0 1.636144 10.187592 4.203217 20 6 0 2.660898 9.352324 4.356321 21 6 0 3.059354 7.586270 6.291726 22 6 0 2.276080 6.926758 7.357085 23 6 0 0.975942 5.536110 8.857422 24 6 0 1.308892 6.770023 9.345535 25 6 0 0.949588 7.317669 10.667247 26 6 0 0.334600 6.521076 11.642162 27 6 0 -0.006429 7.050544 12.876464 28 6 0 0.270955 8.394687 13.152899 29 6 0 0.890084 9.199492 12.190654 30 6 0 1.225466 8.659656 10.957984 31 6 0 -0.079710 8.948480 14.433005 32 1 0 4.240143 5.626638 0.413493 33 1 0 6.002619 8.815467 2.436776 34 1 0 0.824410 6.471839 4.695396 35 1 0 -0.477017 10.448586 4.576568 36 1 0 3.686056 8.378495 6.689135 37 1 0 0.399328 4.753525 9.328255 38 1 0 0.125872 5.475462 11.443454 39 1 0 -0.481514 6.430904 13.628516 40 1 0 1.103168 10.239261 12.412121 41 1 0 1.704742 9.273121 10.204450 42 1 0 5.314119 8.155709 4.821081 43 1 0 5.575881 6.399900 4.964194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948764 5.275398 0.000000 4 O 2.827018 4.934063 4.195478 0.000000 5 H 3.702183 5.073090 4.277820 0.977930 0.000000 6 N 7.609704 7.033324 3.892792 4.849942 4.159661 7 N 5.593562 5.976946 3.879452 2.771673 1.973410 8 N 5.646101 6.184050 2.862961 2.969152 2.552048 9 N 2.567209 5.636028 5.387352 4.192603 5.145539 10 N 9.353634 11.747357 12.360922 11.736827 12.702564 11 C 6.846679 6.505656 4.324938 4.048404 3.204884 12 C 6.914545 6.812582 2.890988 4.276305 3.808558 13 C 4.691262 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671666 3.696574 2.422874 2.479937 2.917024 16 C 3.528527 2.338260 3.594808 2.807081 3.128774 17 C 4.628055 1.341141 3.982686 4.132827 4.346224 18 C 5.557220 2.407968 3.567730 5.048789 5.304168 19 C 5.759096 3.568192 2.346883 4.837983 5.071905 20 C 5.091412 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000281 4.699226 2.898058 3.851237 23 C 1.714405 5.956619 7.080398 4.493685 5.400063 24 C 2.543601 6.139986 6.698588 4.927139 5.886536 25 C 3.989322 7.170759 7.764347 6.382785 7.345899 26 C 4.702002 8.073304 9.099632 7.342295 8.292090 27 C 6.078083 9.158629 10.152925 8.677731 9.634432 28 C 6.764621 9.436219 10.048114 9.152254 10.117569 29 C 6.301512 8.688705 8.864910 8.413097 9.369144 30 C 4.985031 7.536719 7.642636 7.028043 7.982732 31 C 8.198353 10.700397 11.314144 10.583363 11.548992 32 H 7.358984 6.765579 5.284480 4.628841 3.693244 33 H 7.415752 7.306755 2.672507 4.961342 4.648541 34 H 2.935001 2.589070 4.469953 2.438557 2.763219 35 H 6.161324 2.685848 4.499675 6.011726 6.319823 36 H 3.746356 5.606571 3.097216 3.329708 4.066619 37 H 2.445288 6.537956 8.108810 5.261946 6.110270 38 H 4.423423 8.101270 9.425844 7.190329 8.107823 39 H 6.776777 9.935825 11.167063 9.469456 10.413586 40 H 7.129247 9.155745 9.016898 9.036729 9.975719 41 H 4.920661 7.095851 6.719845 6.584380 7.511637 42 H 5.275676 6.510885 2.259383 3.356463 3.551139 43 H 4.719973 6.963454 3.799549 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142594 0.000000 10 N 15.688864 14.233522 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895387 12.339114 14 C 4.488136 2.870347 2.438682 3.775506 11.377076 15 C 4.924404 3.711818 3.270465 3.608098 10.991671 16 C 5.565826 4.207824 4.201849 4.021675 11.134745 17 C 6.147574 5.150025 5.129412 4.815607 11.372482 18 C 6.398118 5.809582 5.488330 5.079271 11.233180 19 C 5.606511 5.273223 4.685769 5.041353 11.463902 20 C 4.703041 4.188581 3.472964 4.541477 11.511478 21 C 5.780636 4.331203 3.757641 2.409539 9.954887 22 C 7.087866 5.393828 5.042955 1.300279 8.874971 23 C 9.193833 7.252278 7.176968 2.307883 7.766439 24 C 9.304452 7.564461 7.249338 1.377683 6.863679 25 C 10.632736 8.976959 8.576169 2.459519 5.388707 26 C 11.809125 10.034566 9.738492 3.740808 4.831560 27 C 13.044714 11.337147 10.974275 4.879436 3.508943 28 C 13.219843 11.685833 11.179300 5.072689 2.596043 29 C 12.190244 10.801957 10.192239 4.226140 3.509797 30 C 10.861609 9.427690 8.851498 2.840421 4.833351 31 C 14.582153 13.094843 12.552074 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182810 33 H 2.152160 3.226364 2.129239 7.332002 14.510176 34 H 5.894993 4.214728 4.477260 4.116570 11.220694 35 H 7.441437 6.893991 6.567411 5.477786 10.938682 36 H 6.024827 4.877572 4.033137 2.565620 9.716586 37 H 10.052835 8.029278 8.069305 3.351046 7.730372 38 H 11.846881 9.943956 9.783205 4.094972 5.635285 39 H 13.955645 12.176034 11.877799 5.845015 3.487529 40 H 12.512562 11.281422 10.571934 4.860835 3.489038 41 H 10.084621 8.801803 8.125688 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125116 43 H 4.147166 2.791329 2.085828 5.110494 12.428379 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621130 1.516426 0.000000 15 C 4.647903 4.124065 2.680293 1.557453 0.000000 16 C 5.049913 5.058959 3.892550 2.586948 1.483312 17 C 5.760108 5.748447 4.984271 3.820740 2.455871 18 C 6.313651 5.870171 5.296403 4.363824 2.818295 19 C 5.746444 4.919454 4.477553 3.860361 2.418093 20 C 4.810174 3.856831 3.151130 2.664017 1.473462 21 C 5.480398 4.792417 2.596563 1.471149 1.575846 22 C 6.615744 6.176488 3.879457 2.616818 2.673010 23 C 8.507635 8.405158 6.081002 4.784747 4.870115 24 C 8.801962 8.378538 6.031588 4.829488 4.729143 25 C 10.202450 9.648819 7.308524 6.184285 5.972964 26 C 11.285510 10.869172 8.485119 7.328253 7.194287 27 C 12.578948 12.061832 9.689618 8.579907 8.373451 28 C 12.890045 12.166691 9.868012 8.845867 8.517303 29 C 11.963994 11.098965 8.885343 7.933998 7.524289 30 C 10.598083 9.794283 7.557688 6.563155 6.189222 31 C 14.290101 13.506024 11.229968 10.244082 9.880316 32 H 1.080290 3.136232 4.463326 4.878590 5.415052 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147542 5.493079 4.171405 2.767515 2.225507 35 H 7.380581 6.918971 6.322497 5.350971 3.796150 36 H 5.950125 4.885928 2.759039 2.183466 2.210291 37 H 9.279432 9.328201 7.024294 5.724353 5.842018 38 H 11.210372 10.981401 8.581509 7.379705 7.365456 39 H 13.431310 13.001477 10.604271 9.474268 9.314088 40 H 12.396157 11.381495 9.273433 8.418412 7.926511 41 H 9.922807 8.983627 6.847462 5.938796 5.480182 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092060 4.135607 4.650917 4.581424 3.877634 23 C 4.717870 5.570407 6.309114 6.613152 6.136976 24 C 4.832078 5.572778 6.002644 6.183066 5.778274 25 C 6.092412 6.659694 6.901193 7.105737 6.848079 26 C 7.170068 7.726101 8.081674 8.394955 8.155435 27 C 8.378324 8.831548 9.054255 9.368262 9.219851 28 C 8.653513 9.007879 9.004695 9.229033 9.165625 29 C 7.795558 8.123135 7.972060 8.082827 8.033425 30 C 6.481385 6.907554 6.852168 6.937588 6.791333 31 C 10.020864 10.304040 10.217769 10.446441 10.450531 32 H 5.575786 6.209421 6.889928 6.476506 5.649836 33 H 5.543326 6.148782 6.025352 4.906032 3.891012 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370382 3.695235 2.727877 37 H 5.536806 6.331520 7.160070 7.571315 7.140293 38 H 7.223324 7.854019 8.393011 8.769614 8.466633 39 H 9.243748 9.698625 9.993563 10.365011 10.216803 40 H 8.290512 8.529869 8.197584 8.226350 8.252823 41 H 5.926687 6.327105 6.120583 6.070894 5.926307 42 H 4.311574 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307776 7.332211 9.053350 9.470001 10.900771 33 H 5.003437 6.454747 8.788992 8.599178 9.773290 34 H 2.963984 3.065761 4.268608 4.684808 6.032753 35 H 4.862154 5.264418 6.676019 6.282065 6.995300 36 H 1.085500 2.131134 4.486128 3.910824 4.943581 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478745 6.199407 7.343644 43 H 3.082649 4.110011 6.087922 6.127016 7.400656 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627509 12.754987 11.378654 33 H 11.051236 12.174182 12.159948 11.019239 9.770182 34 H 6.964187 8.243486 8.690973 7.976421 6.645856 35 H 8.124450 8.980892 8.850504 7.836039 6.842601 36 H 6.262168 7.326728 7.310501 6.225609 4.935243 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602023 9.716935 9.742166 8.658648 7.391389 43 H 8.490051 9.705129 9.958730 9.056276 7.743263 31 32 33 34 35 31 C 0.000000 32 H 15.041359 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088222 5.542228 6.116193 0.000000 35 H 9.977852 7.926789 7.016515 4.185971 0.000000 36 H 8.629798 6.874839 4.862095 3.974841 5.106799 37 H 6.624621 9.746136 9.766716 4.959504 7.468617 38 H 4.587105 11.773280 11.261086 6.856895 8.499974 39 H 2.673357 14.056234 13.152383 9.028164 9.903513 40 H 2.673816 13.231930 11.204433 8.591800 7.996042 41 H 4.601125 10.751183 8.889204 6.242743 6.149377 42 H 11.050384 5.193886 2.567922 4.796739 6.233324 43 H 11.319866 4.805311 3.522061 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611056 2.251675 0.000000 39 H 8.325669 4.699120 2.460952 0.000000 40 H 6.548765 6.332371 4.958548 4.300514 0.000000 41 H 4.133207 4.785246 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829352 10.683409 8.927328 43 H 3.234455 6.967946 8.516924 10.571824 9.498287 41 42 43 41 H 0.000000 42 H 6.576996 0.000000 43 H 7.120491 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267964 0.0637219 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492227802 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000005 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1970 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3423 2677. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000000220 -0.000000844 2 9 -0.000000300 0.000000640 0.000000432 3 9 -0.000000600 0.000001401 0.000000582 4 8 0.000000163 0.000000887 -0.000000828 5 1 0.000000094 0.000001303 -0.000000888 6 7 -0.000000398 0.000002786 -0.000000365 7 7 -0.000000132 0.000002033 -0.000000727 8 7 -0.000000322 0.000001892 -0.000000476 9 7 0.000000139 -0.000000589 -0.000000024 10 7 0.000000452 -0.000003639 0.000000909 11 6 -0.000000279 0.000002539 -0.000000628 12 6 -0.000000442 0.000002262 -0.000000147 13 6 -0.000000113 0.000001346 -0.000000424 14 6 -0.000000086 0.000000828 -0.000000369 15 6 -0.000000190 0.000000838 0.000000192 16 6 -0.000000224 0.000000714 0.000000050 17 6 -0.000000367 0.000000639 0.000000458 18 6 -0.000000558 0.000000773 0.000000997 19 6 -0.000000679 0.000000919 0.000001008 20 6 -0.000000469 0.000001062 0.000000637 21 6 -0.000000066 0.000000385 -0.000000110 22 6 0.000000150 -0.000000172 -0.000000216 23 6 0.000000500 -0.000000923 -0.000000692 24 6 0.000000348 -0.000001066 -0.000000246 25 6 0.000000354 -0.000001603 0.000000004 26 6 0.000000578 -0.000002083 -0.000000242 27 6 0.000000595 -0.000002577 0.000000009 28 6 0.000000397 -0.000002676 0.000000464 29 6 0.000000177 -0.000002172 0.000000712 30 6 0.000000157 -0.000001663 0.000000465 31 6 0.000000396 -0.000003174 0.000000689 32 1 -0.000000226 0.000002769 -0.000000916 33 1 -0.000000577 0.000002291 0.000000135 34 1 -0.000000005 0.000000607 -0.000000310 35 1 -0.000000653 0.000000446 0.000001311 36 1 -0.000000136 0.000000331 0.000000180 37 1 0.000000660 -0.000001185 -0.000000917 38 1 0.000000736 -0.000002033 -0.000000622 39 1 0.000000771 -0.000002948 -0.000000212 40 1 0.000000033 -0.000002240 0.000001085 41 1 -0.000000002 -0.000001314 0.000000667 42 1 -0.000000280 0.000001297 -0.000000047 43 1 0.000000029 0.000001287 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003639 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000028 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 Trust test= 0.00D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.60830417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708463D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 -0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 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0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.277217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606756 5.318310 7.278248 2 9 0 -1.117595 7.949369 3.829956 3 9 0 3.886682 9.618560 3.858083 4 8 0 3.104078 5.630781 4.900762 5 1 0 3.259500 5.388350 3.966194 6 7 0 5.281309 7.428672 0.957515 7 7 0 4.376871 6.028859 2.471006 8 7 0 4.959901 7.077841 3.090292 9 7 0 2.045503 7.545538 8.477216 10 7 0 -0.361978 9.394073 15.463766 11 6 0 4.592528 6.285963 1.193358 12 6 0 5.490439 7.901349 2.173752 13 6 0 4.932921 7.176732 4.541297 14 6 0 3.528666 6.933785 5.059554 15 6 0 2.414481 8.012847 4.918569 16 6 0 1.056017 7.523337 4.579199 17 6 0 0.112332 8.380441 4.146369 18 6 0 0.346995 9.811574 4.260634 19 6 0 1.636134 10.187599 4.203167 20 6 0 2.660885 9.352331 4.356292 21 6 0 3.059310 7.586290 6.291716 22 6 0 2.276027 6.926782 7.357070 23 6 0 0.975866 5.536144 8.857397 24 6 0 1.308851 6.770042 9.345525 25 6 0 0.949575 7.317674 10.667251 26 6 0 0.334644 6.521060 11.642185 27 6 0 -0.006356 7.050513 12.876500 28 6 0 0.271002 8.394663 13.152931 29 6 0 0.890074 9.199489 12.190667 30 6 0 1.225427 8.659667 10.957983 31 6 0 -0.079627 8.948439 14.433055 32 1 0 4.240243 5.626583 0.413525 33 1 0 6.002636 8.815459 2.436806 34 1 0 0.824389 6.471851 4.695357 35 1 0 -0.477032 10.448600 4.576487 36 1 0 3.686010 8.378515 6.689131 37 1 0 0.399235 4.753568 9.328223 38 1 0 0.125945 5.475440 11.443482 39 1 0 -0.481394 6.430857 13.628569 40 1 0 1.103139 10.239263 12.412131 41 1 0 1.704660 9.273148 10.204434 42 1 0 5.314091 8.155725 4.821102 43 1 0 5.575861 6.399919 4.964243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122039 0.000000 3 F 5.948759 5.275394 0.000000 4 O 2.827022 4.934065 4.195477 0.000000 5 H 3.702185 5.073100 4.277818 0.977930 0.000000 6 N 7.609707 7.033351 3.892800 4.849943 4.159661 7 N 5.593567 5.976978 3.879462 2.771675 1.973412 8 N 5.646105 6.184062 2.862963 2.969151 2.552047 9 N 2.567210 5.636071 5.387369 4.192600 5.145539 10 N 9.353633 11.747496 12.360962 11.736821 12.702562 11 C 6.846683 6.505695 4.324948 4.048406 3.204885 12 C 6.914548 6.812594 2.890990 4.276305 3.808556 13 C 4.691269 6.140987 2.742977 2.421538 2.515828 14 C 3.350537 4.912338 2.963060 1.379604 1.912134 15 C 3.671653 3.696575 2.422874 2.479939 2.917030 16 C 3.528502 2.338260 3.594806 2.807084 3.128783 17 C 4.628025 1.341141 3.982683 4.132830 4.346233 18 C 5.557195 2.407969 3.567729 5.048792 5.304177 19 C 5.759077 3.568191 2.346882 4.837984 5.071910 20 C 5.091399 4.064756 1.349692 3.787189 4.027861 21 C 2.868256 4.861957 3.276771 2.400160 3.206099 22 C 1.743937 5.000289 4.699233 2.898058 3.851239 23 C 1.714405 5.956626 7.080403 4.493684 5.400064 24 C 2.543601 6.140029 6.698603 4.927136 5.886536 25 C 3.989322 7.170832 7.764369 6.382781 7.345898 26 C 4.702002 8.073412 9.099655 7.342284 8.292084 27 C 6.078083 9.158753 10.152953 8.677721 9.634426 28 C 6.764620 9.436332 10.048147 9.152249 10.117568 29 C 6.301511 8.688787 8.864944 8.413097 9.369148 30 C 4.985031 7.536779 7.642665 7.028044 7.982737 31 C 8.198353 10.700525 11.314181 10.583357 11.548991 32 H 7.358988 6.765631 5.284493 4.628843 3.693246 33 H 7.415752 7.306755 2.672501 4.961339 4.648537 34 H 2.934976 2.589069 4.469949 2.438560 2.763227 35 H 6.161296 2.685850 4.499675 6.011729 6.319832 36 H 3.746359 5.606574 3.097226 3.329707 4.066618 37 H 2.445289 6.537955 8.108813 5.261947 6.110272 38 H 4.423422 8.101388 9.425861 7.190312 8.107810 39 H 6.776777 9.935967 11.167091 9.469442 10.413578 40 H 7.129247 9.155818 9.016935 9.036732 9.975726 41 H 4.920660 7.095879 6.719873 6.584387 7.511646 42 H 5.275682 6.510878 2.259377 3.356463 3.551138 43 H 4.719988 6.963458 3.799547 2.589462 2.717518 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185207 1.350483 0.000000 9 N 8.187185 6.618924 6.142589 0.000000 10 N 15.688876 14.233523 13.667120 7.617410 0.000000 11 C 1.354926 1.320982 2.088155 7.818468 15.422451 12 C 1.321511 2.198775 1.341523 7.192207 14.598065 13 C 3.609480 2.431648 1.454621 4.895371 12.339080 14 C 4.488140 2.870353 2.438683 3.775503 11.377071 15 C 4.924421 3.711839 3.270473 3.608114 10.991710 16 C 5.565847 4.207851 4.201859 4.021705 11.134818 17 C 6.147600 5.150056 5.129424 4.815646 11.372594 18 C 6.398147 5.809614 5.488342 5.079312 11.233303 19 C 5.606536 5.273248 4.685778 5.041385 11.463996 20 C 4.703060 4.188602 3.472972 4.541499 11.511535 21 C 5.780642 4.331210 3.757643 2.409538 9.954888 22 C 7.087872 5.393834 5.042955 1.300279 8.874971 23 C 9.193837 7.252282 7.176967 2.307883 7.766438 24 C 9.304458 7.564464 7.249333 1.377683 6.863678 25 C 10.632743 8.976962 8.576161 2.459519 5.388706 26 C 11.809125 10.034560 9.738474 3.740805 4.831560 27 C 13.044717 11.337142 10.974257 4.879434 3.508943 28 C 13.219852 11.685834 11.179288 5.072690 2.596043 29 C 12.190261 10.801966 10.192237 4.226144 3.509797 30 C 10.861625 9.427700 8.851498 2.840425 4.833351 31 C 14.582164 13.094844 12.552061 6.477371 1.157876 32 H 2.151109 2.100886 3.128760 8.574519 16.182836 33 H 2.152160 3.226364 2.129239 7.331995 14.510162 34 H 5.895008 4.214750 4.477267 4.116598 11.220761 35 H 7.441467 6.894023 6.567423 5.477832 10.938834 36 H 6.024832 4.877576 4.033136 2.565611 9.716573 37 H 10.052840 8.029283 8.069306 3.351046 7.730370 38 H 11.846873 9.943941 9.783179 4.094966 5.635285 39 H 13.955644 12.176024 11.877775 5.845011 3.487529 40 H 12.512584 11.281436 10.571938 4.860840 3.489038 41 H 10.084643 8.801820 8.125699 2.466596 5.652096 42 H 3.931538 3.305283 2.069538 4.941979 12.125079 43 H 4.147164 2.791325 2.085827 5.110464 12.428309 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481096 2.537946 0.000000 14 C 4.061889 3.621131 1.516425 0.000000 15 C 4.647926 4.124073 2.680292 1.557453 0.000000 16 C 5.049942 5.058969 3.892551 2.586949 1.483312 17 C 5.760145 5.748460 4.984272 3.820741 2.455872 18 C 6.313689 5.870184 5.296403 4.363826 2.818297 19 C 5.746475 4.919465 4.477551 3.860361 2.418092 20 C 4.810198 3.856839 3.151129 2.664018 1.473462 21 C 5.480406 4.792419 2.596560 1.471149 1.575845 22 C 6.615752 6.176489 3.879452 2.616818 2.673012 23 C 8.507641 8.405158 6.080997 4.784746 4.870116 24 C 8.801970 8.378536 6.031574 4.829486 4.729156 25 C 10.202459 9.648816 7.308504 6.184282 5.972985 26 C 11.285514 10.869160 8.485085 7.328243 7.194314 27 C 12.578954 12.061820 9.689582 8.579898 8.373482 28 C 12.890057 12.166687 9.867983 8.845863 8.517335 29 C 11.964013 11.098970 8.885326 7.934000 7.524317 30 C 10.598100 9.794289 7.557676 6.563158 6.189244 31 C 14.290115 13.506019 11.229936 10.244078 9.880351 32 H 1.080290 3.136231 4.463325 4.878597 5.415080 33 H 3.151653 1.080343 2.873778 4.066944 4.436011 34 H 5.147565 5.493085 4.171407 2.767515 2.225508 35 H 7.380620 6.918985 6.322497 5.350972 3.796151 36 H 5.950131 4.885929 2.759033 2.183466 2.210291 37 H 9.279437 9.328201 7.024293 5.724353 5.842017 38 H 11.210368 10.981381 8.581467 7.379689 7.365481 39 H 13.431312 13.001460 10.604228 9.474256 9.314122 40 H 12.396180 11.381505 9.273422 8.418418 7.926539 41 H 9.922829 8.983642 6.847463 5.938805 5.480198 42 H 4.144537 2.665384 1.087203 2.176635 2.904763 43 H 3.898654 3.169926 1.093477 2.117806 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346295 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443462 2.735646 2.360962 1.330877 0.000000 21 C 2.636259 3.730666 4.053867 3.626882 2.650191 22 C 3.092066 4.135614 4.650925 4.581429 3.877638 23 C 4.717874 5.570413 6.309121 6.613156 6.136980 24 C 4.832105 5.572814 6.002682 6.183094 5.778292 25 C 6.092455 6.659756 6.901259 7.105787 6.848111 26 C 7.170126 7.726187 8.081765 8.395020 8.155473 27 C 8.378390 8.831647 9.054361 9.368339 9.219897 28 C 8.653574 9.007971 9.004796 9.229110 9.165672 29 C 7.795606 8.123205 7.972139 8.082890 8.033466 30 C 6.481422 6.907607 6.852227 6.937635 6.791366 31 C 10.020932 10.304144 10.217884 10.446528 10.450584 32 H 5.575823 6.209469 6.889977 6.476546 5.649866 33 H 5.543326 6.148783 6.025353 4.906031 3.891010 34 H 1.082944 2.109769 3.401564 3.835096 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385979 4.370386 3.695239 2.727882 37 H 5.536805 6.331518 7.160070 7.571314 7.140293 38 H 7.223385 7.854112 8.393106 8.769679 8.466668 39 H 9.243822 9.698737 9.993681 10.365096 10.216851 40 H 8.290555 8.529932 8.197657 8.226411 8.252864 41 H 5.926707 6.327131 6.120614 6.070924 5.926332 42 H 4.311568 5.250148 5.265738 4.247084 2.947442 43 H 4.673255 5.868691 6.282952 5.517898 4.193260 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889287 2.423896 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098036 4.721841 3.022626 2.507134 1.401153 27 C 7.283183 5.974001 4.405823 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488885 5.518127 4.953600 3.764628 2.421893 30 C 5.127311 4.131976 3.772419 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307787 7.332222 9.053359 9.470015 10.900788 33 H 5.003434 6.454744 8.788988 8.599171 9.773281 34 H 2.963985 3.065768 4.268614 4.684835 6.032794 35 H 4.862155 5.264426 6.676027 6.282109 6.995377 36 H 1.085500 2.131132 4.486126 3.910818 4.943571 37 H 4.931601 3.482908 1.080095 2.212209 2.944573 38 H 6.292934 4.840248 2.722846 2.734353 2.162112 39 H 8.228063 6.868843 5.068353 4.654513 3.406394 40 H 6.951572 6.156447 5.896751 4.634855 3.406445 41 H 4.471010 3.733547 4.038670 2.675805 2.146679 42 H 2.751544 4.143823 6.478740 6.199392 7.343622 43 H 3.082643 4.110001 6.087914 6.126989 7.400614 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386860 0.000000 31 C 3.721928 2.455677 1.438167 2.455942 3.723262 32 H 11.922105 13.243373 13.627531 12.755013 11.378678 33 H 11.051217 12.174163 12.159936 11.019237 9.770182 34 H 6.964244 8.243549 8.691030 7.976465 6.645890 35 H 8.124560 8.981021 8.850627 7.836134 6.842670 36 H 6.262151 7.326711 7.310489 6.225605 4.935242 37 H 2.912494 4.246262 5.282273 5.310435 4.312346 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601987 9.716897 9.742135 8.658629 7.391375 43 H 8.489990 9.705062 9.958672 9.056235 7.743233 31 32 33 34 35 31 C 0.000000 32 H 15.041384 0.000000 33 H 13.450710 4.167568 0.000000 34 H 10.088285 5.542258 6.116191 0.000000 35 H 9.977993 7.926840 7.016515 4.185972 0.000000 36 H 8.629785 6.874848 4.862093 3.974843 5.106803 37 H 6.624618 9.746145 9.766713 4.959506 7.468616 38 H 4.587105 11.773285 11.261058 6.856956 8.500090 39 H 2.673356 14.056247 13.152358 9.028235 9.903659 40 H 2.673817 13.231961 11.204437 8.591839 7.996129 41 H 4.601125 10.751210 8.889214 6.242762 6.149411 42 H 11.050349 5.193886 2.567920 4.796735 6.233315 43 H 11.319801 4.805305 3.522060 4.759618 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559490 0.000000 38 H 6.611033 2.251690 0.000000 39 H 8.325648 4.699126 2.460953 0.000000 40 H 6.548766 6.332363 4.958548 4.300514 0.000000 41 H 4.133216 4.785237 4.295367 4.958039 2.483774 42 H 2.487933 7.486295 8.829309 10.683364 8.927316 43 H 3.234442 6.967944 8.516853 10.571747 9.498254 41 42 43 41 H 0.000000 42 H 6.576996 0.000000 43 H 7.120480 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267937 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5471111536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000100 0.000057 -0.000039 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3091 1130. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 511. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000000095 -0.000000664 2 9 -0.000000339 0.000000638 0.000000404 3 9 -0.000000546 0.000001488 0.000000641 4 8 -0.000000083 0.000000897 -0.000000684 5 1 0.000000166 0.000001151 -0.000001156 6 7 -0.000000585 0.000002321 0.000000008 7 7 -0.000000197 0.000002247 -0.000000803 8 7 0.000000037 0.000001866 -0.000000244 9 7 0.000000176 -0.000000717 -0.000000032 10 7 0.000000317 -0.000003628 0.000000781 11 6 -0.000000310 0.000002453 -0.000001308 12 6 -0.000000543 0.000002643 -0.000000021 13 6 0.000000031 0.000001269 -0.000000309 14 6 0.000000003 0.000001443 -0.000000313 15 6 -0.000000486 0.000000452 -0.000000250 16 6 0.000000057 0.000000614 0.000000110 17 6 -0.000000376 0.000001107 0.000000429 18 6 -0.000000695 0.000000291 0.000001019 19 6 -0.000000605 0.000000939 0.000001094 20 6 -0.000000472 0.000001103 0.000000577 21 6 -0.000000008 0.000000323 0.000000296 22 6 0.000000176 -0.000000037 -0.000000506 23 6 0.000000317 -0.000000955 -0.000000411 24 6 0.000000300 -0.000001087 -0.000000243 25 6 0.000000405 -0.000001711 -0.000000003 26 6 0.000000516 -0.000002005 -0.000000109 27 6 0.000000653 -0.000002813 -0.000000253 28 6 0.000000376 -0.000002575 0.000000552 29 6 0.000000236 -0.000002289 0.000000590 30 6 0.000000228 -0.000001548 0.000000544 31 6 0.000000552 -0.000003113 0.000000766 32 1 -0.000000278 0.000002785 -0.000000935 33 1 -0.000000597 0.000002290 0.000000089 34 1 -0.000000023 0.000000601 -0.000000284 35 1 -0.000000636 0.000000510 0.000001294 36 1 -0.000000187 0.000000348 0.000000093 37 1 0.000000619 -0.000001241 -0.000000924 38 1 0.000000660 -0.000002052 -0.000000645 39 1 0.000000708 -0.000002972 -0.000000200 40 1 0.000000037 -0.000002167 0.000001082 41 1 -0.000000017 -0.000001302 0.000000718 42 1 -0.000000164 0.000001236 -0.000000084 43 1 -0.000000077 0.000001291 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000102 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 8.23D-11 DEPred=-1.28D-11 R=-6.44D+00 Trust test=-6.44D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.18836595D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21884 0.78116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.969313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606831 5.318277 7.278274 2 9 0 -1.117594 7.949368 3.830028 3 9 0 3.886685 9.618558 3.858090 4 8 0 3.104096 5.630773 4.900759 5 1 0 3.259499 5.388349 3.966185 6 7 0 5.281263 7.428695 0.957489 7 7 0 4.376834 6.028878 2.470981 8 7 0 4.959889 7.077846 3.090269 9 7 0 2.045529 7.545527 8.477219 10 7 0 -0.362075 9.394116 15.463712 11 6 0 4.592471 6.285993 1.193332 12 6 0 5.490421 7.901357 2.173727 13 6 0 4.932934 7.176723 4.541275 14 6 0 3.528686 6.933776 5.059552 15 6 0 2.414499 8.012837 4.918585 16 6 0 1.056031 7.523329 4.579232 17 6 0 0.112338 8.380437 4.146424 18 6 0 0.347004 9.811568 4.260697 19 6 0 1.636142 10.187595 4.203212 20 6 0 2.660895 9.352326 4.356314 21 6 0 3.059346 7.586274 6.291723 22 6 0 2.276070 6.926763 7.357081 23 6 0 0.975928 5.536116 8.857416 24 6 0 1.308885 6.770027 9.345531 25 6 0 0.949585 7.317671 10.667247 26 6 0 0.334613 6.521071 11.642167 27 6 0 -0.006411 7.050536 12.876471 28 6 0 0.270963 8.394682 13.152904 29 6 0 0.890075 9.199493 12.190653 30 6 0 1.225453 8.659660 10.957981 31 6 0 -0.079697 8.948471 14.433013 32 1 0 4.240163 5.626625 0.413498 33 1 0 6.002634 8.815458 2.436781 34 1 0 0.824404 6.471843 4.695388 35 1 0 -0.477018 10.448593 4.576569 36 1 0 3.686048 8.378499 6.689133 37 1 0 0.399310 4.753534 9.328248 38 1 0 0.125896 5.475455 11.443462 39 1 0 -0.481482 6.430891 13.628529 40 1 0 1.103151 10.239264 12.412118 41 1 0 1.704716 9.273130 10.204442 42 1 0 5.314112 8.155713 4.821083 43 1 0 5.575877 6.399905 4.964204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948765 5.275395 0.000000 4 O 2.827018 4.934066 4.195478 0.000000 5 H 3.702182 5.073095 4.277817 0.977930 0.000000 6 N 7.609706 7.033346 3.892793 4.849944 4.159663 7 N 5.593561 5.976958 3.879448 2.771673 1.973410 8 N 5.646101 6.184060 2.862959 2.969152 2.552049 9 N 2.567210 5.636028 5.387361 4.192602 5.145538 10 N 9.353633 11.747370 12.360938 11.736826 12.702563 11 C 6.846680 6.505676 4.324935 4.048405 3.204885 12 C 6.914547 6.812598 2.890990 4.276307 3.808559 13 C 4.691263 6.140989 2.742979 2.421537 2.515829 14 C 3.350536 4.912339 2.963061 1.379605 1.912134 15 C 3.671663 3.696575 2.422874 2.479938 2.917024 16 C 3.528521 2.338260 3.594807 2.807083 3.128776 17 C 4.628046 1.341141 3.982684 4.132830 4.346227 18 C 5.557211 2.407968 3.567729 5.048791 5.304171 19 C 5.759089 3.568191 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861955 3.276772 2.400161 3.206098 22 C 1.743937 5.000278 4.699232 2.898057 3.851237 23 C 1.714405 5.956613 7.080402 4.493684 5.400062 24 C 2.543601 6.139985 6.698596 4.927138 5.886536 25 C 3.989321 7.170762 7.764358 6.382784 7.345898 26 C 4.702002 8.073318 9.099643 7.342292 8.292088 27 C 6.078083 9.158644 10.152937 8.677728 9.634430 28 C 6.764621 9.436228 10.048128 9.152253 10.117568 29 C 6.301511 8.688705 8.864925 8.413098 9.369144 30 C 4.985031 7.536716 7.642649 7.028043 7.982733 31 C 8.198353 10.700408 11.314159 10.583361 11.548991 32 H 7.358985 6.765602 5.284476 4.628841 3.693245 33 H 7.415754 7.306770 2.672513 4.961343 4.648542 34 H 2.934996 2.589070 4.469950 2.438559 2.763220 35 H 6.161313 2.685849 4.499675 6.011727 6.319825 36 H 3.746357 5.606569 3.097225 3.329708 4.066619 37 H 2.445288 6.537949 8.108814 5.261946 6.110269 38 H 4.423422 8.101289 9.425853 7.190324 8.107819 39 H 6.776777 9.935845 11.167075 9.469452 10.413583 40 H 7.129247 9.155741 9.016914 9.036730 9.975721 41 H 4.920661 7.095839 6.719858 6.584382 7.511639 42 H 5.275676 6.510884 2.259384 3.356463 3.551139 43 H 4.719975 6.963458 3.799550 2.589458 2.717517 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618919 6.142593 0.000000 10 N 15.688870 14.233522 13.667132 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422441 12 C 1.321511 2.198775 1.341523 7.192211 14.598073 13 C 3.609480 2.431648 1.454621 4.895383 12.339108 14 C 4.488139 2.870347 2.438683 3.775505 11.377075 15 C 4.924413 3.711821 3.270467 3.608101 10.991679 16 C 5.565839 4.207831 4.201854 4.021679 11.134755 17 C 6.147593 5.150035 5.129420 4.815608 11.372494 18 C 6.398139 5.809592 5.488338 5.079270 11.233192 19 C 5.606528 5.273229 4.685774 5.041354 11.463914 20 C 4.703051 4.188583 3.472967 4.541482 11.511490 21 C 5.780640 4.331204 3.757642 2.409539 9.954888 22 C 7.087870 5.393828 5.042955 1.300279 8.874971 23 C 9.193836 7.252277 7.176968 2.307883 7.766438 24 C 9.304455 7.564460 7.249338 1.377683 6.863679 25 C 10.632740 8.976959 8.576167 2.459519 5.388706 26 C 11.809127 10.034563 9.738488 3.740807 4.831560 27 C 13.044717 11.337144 10.974272 4.879436 3.508943 28 C 13.219848 11.685832 11.179298 5.072690 2.596043 29 C 12.190252 10.801958 10.192240 4.226142 3.509797 30 C 10.861616 9.427692 8.851499 2.840422 4.833351 31 C 14.582159 13.094843 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182816 33 H 2.152160 3.226364 2.129239 7.332005 14.510179 34 H 5.895002 4.214732 4.477263 4.116574 11.220705 35 H 7.441460 6.894002 6.567418 5.477783 10.938694 36 H 6.024831 4.877572 4.033137 2.565618 9.716584 37 H 10.052838 8.029278 8.069305 3.351046 7.730371 38 H 11.846881 9.943951 9.783199 4.094971 5.635285 39 H 13.955647 12.176030 11.877794 5.845014 3.487529 40 H 12.512572 11.281425 10.571938 4.860836 3.489038 41 H 10.084630 8.801807 8.125693 2.466590 5.652096 42 H 3.931538 3.305283 2.069538 4.941993 12.125110 43 H 4.147164 2.791330 2.085828 5.110487 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061886 3.621132 1.516426 0.000000 15 C 4.647909 4.124071 2.680292 1.557452 0.000000 16 C 5.049924 5.058969 3.892551 2.586949 1.483312 17 C 5.760125 5.748462 4.984273 3.820741 2.455872 18 C 6.313668 5.870187 5.296404 4.363825 2.818295 19 C 5.746456 4.919467 4.477552 3.860360 2.418092 20 C 4.810180 3.856839 3.151129 2.664017 1.473462 21 C 5.480401 4.792420 2.596562 1.471149 1.575846 22 C 6.615746 6.176491 3.879455 2.616818 2.673010 23 C 8.507637 8.405159 6.081000 4.784746 4.870115 24 C 8.801965 8.378540 6.031585 4.829488 4.729145 25 C 10.202452 9.648821 7.308520 6.184285 5.972968 26 C 11.285511 10.869172 8.485111 7.328250 7.194293 27 C 12.578950 12.061832 9.689611 8.579905 8.373457 28 C 12.890049 12.166693 9.868006 8.845866 8.517309 29 C 11.963999 11.098970 8.885341 7.933999 7.524294 30 C 10.598088 9.794288 7.557687 6.563156 6.189225 31 C 14.290105 13.506027 11.229962 10.244081 9.880323 32 H 1.080290 3.136232 4.463326 4.878592 5.415059 33 H 3.151653 1.080343 2.873779 4.066949 4.436018 34 H 5.147550 5.493086 4.171406 2.767515 2.225507 35 H 7.380600 6.918987 6.322496 5.350970 3.796150 36 H 5.950127 4.885931 2.759037 2.183466 2.210291 37 H 9.279433 9.328202 7.024294 5.724353 5.842018 38 H 11.210371 10.981398 8.581498 7.379701 7.365462 39 H 13.431310 13.001475 10.604261 9.474265 9.314096 40 H 12.396163 11.381502 9.273433 8.418415 7.926516 41 H 9.922813 8.983635 6.847465 5.938799 5.480184 42 H 4.144537 2.665384 1.087203 2.176636 2.904767 43 H 3.898658 3.169925 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730664 4.053862 3.626879 2.650190 22 C 3.092060 4.135604 4.650913 4.581421 3.877635 23 C 4.717869 5.570403 6.309109 6.613149 6.136977 24 C 4.832081 5.572778 6.002643 6.183066 5.778278 25 C 6.092417 6.659698 6.901196 7.105742 6.848086 26 C 7.170078 7.726112 8.081685 8.394964 8.155443 27 C 8.378335 8.831560 9.054268 9.368273 9.219861 28 C 8.653521 9.007887 9.004703 9.229042 9.165634 29 C 7.795563 8.123136 7.972061 8.082832 8.033432 30 C 6.481387 6.907553 6.852165 6.937589 6.791339 31 C 10.020874 10.304051 10.217780 10.446452 10.450542 32 H 5.575798 6.209440 6.889948 6.476519 5.649843 33 H 5.543336 6.148797 6.025368 4.906046 3.891021 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385975 4.370378 3.695233 2.727879 37 H 5.536804 6.331514 7.160064 7.571311 7.140293 38 H 7.223336 7.854035 8.393025 8.769624 8.466641 39 H 9.243762 9.698642 9.993579 10.365024 10.216814 40 H 8.290514 8.529868 8.197581 8.226353 8.252830 41 H 5.926684 6.327096 6.120572 6.070890 5.926310 42 H 4.311572 5.250153 5.265743 4.247089 2.947448 43 H 4.673253 5.868690 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421893 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332214 9.053351 9.470004 10.900775 33 H 5.003440 6.454750 8.788994 8.599180 9.773292 34 H 2.963985 3.065762 4.268608 4.684812 6.032760 35 H 4.862149 5.264411 6.676011 6.282061 6.995300 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199404 7.343640 43 H 3.082646 4.110008 6.087919 6.127009 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922095 13.243361 13.627514 12.754993 11.378659 33 H 11.051235 12.174182 12.159950 11.019245 9.770188 34 H 6.964198 8.243498 8.690983 7.976427 6.645859 35 H 8.124460 8.980904 8.850511 7.836037 6.842594 36 H 6.262164 7.326725 7.310499 6.225610 4.935245 37 H 2.912490 4.246260 5.282275 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716927 9.742161 8.658646 7.391388 43 H 8.490036 9.705114 9.958717 9.056268 7.743258 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450726 4.167569 0.000000 34 H 10.088232 5.542236 6.116200 0.000000 35 H 9.977862 7.926811 7.016531 4.185972 0.000000 36 H 8.629796 6.874842 4.862098 3.974842 5.106793 37 H 6.624619 9.746138 9.766718 4.959504 7.468608 38 H 4.587105 11.773281 11.261082 6.856909 8.499990 39 H 2.673357 14.056237 13.152381 9.028179 9.903531 40 H 2.673816 13.231937 11.204441 8.591803 7.996035 41 H 4.601125 10.751189 8.889213 6.242742 6.149360 42 H 11.050378 5.193886 2.567921 4.796738 6.233319 43 H 11.319852 4.805311 3.522057 4.759615 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325664 4.699121 2.460952 0.000000 40 H 6.548768 6.332368 4.958548 4.300514 0.000000 41 H 4.133211 4.785243 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829342 10.683399 8.927329 43 H 3.234450 6.967945 8.516905 10.571806 9.498283 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488134738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000077 -0.000045 0.000031 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2079 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1797 1754. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000000225 -0.000000828 2 9 -0.000000464 0.000000602 0.000000343 3 9 -0.000000577 0.000001445 0.000000636 4 8 0.000000113 0.000000912 -0.000000829 5 1 0.000000139 0.000001261 -0.000000920 6 7 -0.000000502 0.000002645 -0.000000169 7 7 -0.000000249 0.000001827 -0.000000918 8 7 -0.000000150 0.000002003 -0.000000269 9 7 0.000000155 -0.000000669 0.000000176 10 7 0.000000467 -0.000003615 0.000000968 11 6 -0.000000206 0.000002544 -0.000000804 12 6 -0.000000435 0.000002486 -0.000000343 13 6 -0.000000161 0.000001375 -0.000000254 14 6 -0.000000064 0.000000979 -0.000000409 15 6 -0.000000465 0.000000655 0.000000141 16 6 -0.000000139 0.000000661 0.000000131 17 6 -0.000000121 0.000000603 0.000000565 18 6 -0.000000633 0.000000729 0.000000936 19 6 -0.000000638 0.000000984 0.000001001 20 6 -0.000000378 0.000001049 0.000000612 21 6 -0.000000031 0.000000401 -0.000000068 22 6 0.000000109 -0.000000176 -0.000000381 23 6 0.000000463 -0.000000834 -0.000000640 24 6 0.000000342 -0.000001007 -0.000000206 25 6 0.000000357 -0.000001643 -0.000000031 26 6 0.000000613 -0.000002026 -0.000000293 27 6 0.000000646 -0.000002505 0.000000003 28 6 0.000000404 -0.000002565 0.000000527 29 6 0.000000121 -0.000002271 0.000000791 30 6 0.000000118 -0.000001702 0.000000514 31 6 0.000000448 -0.000003274 0.000000452 32 1 -0.000000207 0.000002784 -0.000000877 33 1 -0.000000615 0.000002277 0.000000143 34 1 0.000000008 0.000000726 -0.000000316 35 1 -0.000000692 0.000000497 0.000001292 36 1 -0.000000134 0.000000333 0.000000160 37 1 0.000000646 -0.000001206 -0.000000923 38 1 0.000000729 -0.000002052 -0.000000614 39 1 0.000000780 -0.000002974 -0.000000202 40 1 0.000000023 -0.000002256 0.000001061 41 1 -0.000000019 -0.000001293 0.000000656 42 1 -0.000000252 0.000001284 -0.000000072 43 1 0.000000042 0.000001234 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000061 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.91D-11 DEPred=-4.97D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.50913329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50859 0.49141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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0.00725 -0.00000 0.00000 -0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 -0.00000 0.00000 -3.12512 D93 3.13501 0.00000 0.00000 -0.00000 0.00000 3.13502 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 -0.00000 0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 -0.00000 0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.420037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606797 5.318290 7.278265 2 9 0 -1.117588 7.949364 3.829980 3 9 0 3.886691 9.618561 3.858104 4 8 0 3.104087 5.630776 4.900761 5 1 0 3.259500 5.388349 3.966189 6 7 0 5.281274 7.428693 0.957502 7 7 0 4.376850 6.028870 2.470992 8 7 0 4.959893 7.077844 3.090281 9 7 0 2.045517 7.545530 8.477219 10 7 0 -0.362030 9.394099 15.463737 11 6 0 4.592491 6.285985 1.193344 12 6 0 5.490421 7.901359 2.173740 13 6 0 4.932929 7.176724 4.541286 14 6 0 3.528678 6.933778 5.059555 15 6 0 2.414491 8.012841 4.918580 16 6 0 1.056027 7.523332 4.579216 17 6 0 0.112340 8.380436 4.146389 18 6 0 0.347003 9.811568 4.260654 19 6 0 1.636141 10.187596 4.203186 20 6 0 2.660893 9.352328 4.356307 21 6 0 3.059330 7.586280 6.291722 22 6 0 2.276050 6.926770 7.357078 23 6 0 0.975899 5.536128 8.857410 24 6 0 1.308869 6.770033 9.345531 25 6 0 0.949581 7.317672 10.667251 26 6 0 0.334627 6.521066 11.642177 27 6 0 -0.006385 7.050526 12.876487 28 6 0 0.270982 8.394674 13.152918 29 6 0 0.890076 9.199491 12.190661 30 6 0 1.225442 8.659663 10.957983 31 6 0 -0.079664 8.948458 14.433033 32 1 0 4.240193 5.626613 0.413509 33 1 0 6.002624 8.815465 2.436795 34 1 0 0.824398 6.471846 4.695376 35 1 0 -0.477024 10.448594 4.576509 36 1 0 3.686031 8.378504 6.689134 37 1 0 0.399276 4.753548 9.328239 38 1 0 0.125917 5.475448 11.443473 39 1 0 -0.481442 6.430877 13.628549 40 1 0 1.103147 10.239264 12.412125 41 1 0 1.704692 9.273137 10.204440 42 1 0 5.314106 8.155713 4.821095 43 1 0 5.575868 6.399905 4.964220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122059 0.000000 3 F 5.948760 5.275398 0.000000 4 O 2.827021 4.934061 4.195478 0.000000 5 H 3.702185 5.073091 4.277821 0.977930 0.000000 6 N 7.609706 7.033325 3.892798 4.849942 4.159661 7 N 5.593566 5.976955 3.879460 2.771675 1.973412 8 N 5.646104 6.184050 2.862963 2.969151 2.552048 9 N 2.567210 5.636058 5.387356 4.192602 5.145540 10 N 9.353633 11.747444 12.360936 11.736824 12.702563 11 C 6.846683 6.505665 4.324946 4.048405 3.204885 12 C 6.914546 6.812578 2.890988 4.276305 3.808557 13 C 4.691266 6.140984 2.742977 2.421537 2.515828 14 C 3.350537 4.912337 2.963059 1.379604 1.912135 15 C 3.671660 3.696575 2.422874 2.479938 2.917027 16 C 3.528515 2.338260 3.594808 2.807081 3.128777 17 C 4.628043 1.341141 3.982686 4.132826 4.346225 18 C 5.557211 2.407968 3.567730 5.048789 5.304170 19 C 5.759089 3.568191 2.346882 4.837983 5.071906 20 C 5.091406 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276765 2.400160 3.206099 22 C 1.743937 5.000290 4.699226 2.898058 3.851239 23 C 1.714405 5.956631 7.080398 4.493686 5.400065 24 C 2.543601 6.140018 6.698592 4.927138 5.886537 25 C 3.989321 7.170808 7.764354 6.382783 7.345899 26 C 4.702002 8.073376 9.099640 7.342290 8.292088 27 C 6.078083 9.158710 10.152935 8.677726 9.634430 28 C 6.764620 9.436292 10.048125 9.152252 10.117569 29 C 6.301511 8.688758 8.864921 8.413098 9.369146 30 C 4.985030 7.536760 7.642645 7.028044 7.982735 31 C 8.198352 10.700477 11.314157 10.583360 11.548992 32 H 7.358988 6.765594 5.284491 4.628842 3.693246 33 H 7.415751 7.306745 2.672500 4.961340 4.648538 34 H 2.934988 2.589069 4.469953 2.438557 2.763222 35 H 6.161316 2.685848 4.499675 6.011727 6.319825 36 H 3.746358 5.606575 3.097215 3.329707 4.066619 37 H 2.445289 6.537964 8.108810 5.261948 6.110272 38 H 4.423423 8.101349 9.425850 7.190320 8.107817 39 H 6.776777 9.935917 11.167073 9.469449 10.413583 40 H 7.129247 9.155791 9.016910 9.036731 9.975723 41 H 4.920660 7.095871 6.719853 6.584384 7.511643 42 H 5.275679 6.510882 2.259378 3.356463 3.551138 43 H 4.719981 6.963453 3.799547 2.589458 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618923 6.142591 0.000000 10 N 15.688867 14.233523 13.667125 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818464 15.422444 12 C 1.321511 2.198775 1.341523 7.192206 14.598064 13 C 3.609480 2.431648 1.454621 4.895379 12.339095 14 C 4.488137 2.870351 2.438683 3.775505 11.377073 15 C 4.924410 3.711830 3.270469 3.608107 10.991691 16 C 5.565831 4.207836 4.201851 4.021693 11.134786 17 C 6.147576 5.150035 5.129413 4.815634 11.372550 18 C 6.398121 5.809592 5.488331 5.079301 11.233257 19 C 5.606514 5.273232 4.685769 5.041375 11.463958 20 C 4.703046 4.188591 3.472967 4.541489 11.511508 21 C 5.780638 4.331207 3.757641 2.409539 9.954887 22 C 7.087868 5.393832 5.042955 1.300279 8.874970 23 C 9.193835 7.252282 7.176968 2.307883 7.766438 24 C 9.304454 7.564463 7.249336 1.377683 6.863678 25 C 10.632738 8.976961 8.576164 2.459519 5.388706 26 C 11.809123 10.034563 9.738481 3.740806 4.831560 27 C 13.044714 11.337145 10.974265 4.879435 3.508943 28 C 13.219846 11.685834 11.179293 5.072689 2.596043 29 C 12.190250 10.801962 10.192238 4.226142 3.509796 30 C 10.861615 9.427696 8.851498 2.840423 4.833351 31 C 14.582157 13.094844 12.552066 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574513 16.182823 33 H 2.152160 3.226364 2.129239 7.331996 14.510164 34 H 5.894998 4.214739 4.477262 4.116585 11.220730 35 H 7.441439 6.894002 6.567412 5.477822 10.938780 36 H 6.024828 4.877574 4.033136 2.565615 9.716578 37 H 10.052838 8.029283 8.069306 3.351046 7.730371 38 H 11.846876 9.943949 9.783191 4.094968 5.635285 39 H 13.955643 12.176029 11.877785 5.845013 3.487529 40 H 12.512571 11.281430 10.571936 4.860837 3.489038 41 H 10.084631 8.801813 8.125694 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941987 12.125095 43 H 4.147165 2.791325 2.085828 5.110479 12.428342 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621129 1.516426 0.000000 15 C 4.647914 4.124066 2.680293 1.557454 0.000000 16 C 5.049924 5.058959 3.892550 2.586948 1.483312 17 C 5.760118 5.748445 4.984270 3.820740 2.455872 18 C 6.313660 5.870168 5.296403 4.363825 2.818296 19 C 5.746453 4.919452 4.477552 3.860362 2.418093 20 C 4.810184 3.856830 3.151130 2.664018 1.473462 21 C 5.480402 4.792416 2.596562 1.471149 1.575846 22 C 6.615748 6.176488 3.879454 2.616818 2.673011 23 C 8.507639 8.405157 6.081000 4.784747 4.870117 24 C 8.801967 8.378535 6.031581 4.829487 4.729150 25 C 10.202455 9.648816 7.308513 6.184284 5.972976 26 C 11.285512 10.869164 8.485100 7.328247 7.194303 27 C 12.578951 12.061823 9.689598 8.579902 8.373468 28 C 12.890051 12.166686 9.867996 8.845864 8.517320 29 C 11.964003 11.098965 8.885335 7.933999 7.524303 30 C 10.598092 9.794284 7.557682 6.563157 6.189233 31 C 14.290108 13.506019 11.229950 10.244079 9.880334 32 H 1.080290 3.136232 4.463325 4.878594 5.415066 33 H 3.151653 1.080343 2.873779 4.066943 4.436007 34 H 5.147552 5.493080 4.171405 2.767514 2.225507 35 H 7.380590 6.918968 6.322497 5.350973 3.796152 36 H 5.950128 4.885926 2.759036 2.183465 2.210291 37 H 9.279436 9.328201 7.024294 5.724353 5.842018 38 H 11.210370 10.981389 8.581485 7.379696 7.365471 39 H 13.431311 13.001466 10.604246 9.474261 9.314108 40 H 12.396168 11.381498 9.273428 8.418415 7.926524 41 H 9.922818 8.983633 6.847464 5.938801 5.480189 42 H 4.144538 2.665385 1.087203 2.176636 2.904769 43 H 3.898656 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053870 3.626885 2.650190 22 C 3.092064 4.135615 4.650927 4.581431 3.877636 23 C 4.717875 5.570416 6.309125 6.613159 6.136979 24 C 4.832095 5.572805 6.002674 6.183086 5.778284 25 C 6.092438 6.659735 6.901239 7.105770 6.848097 26 C 7.170104 7.726158 8.081735 8.394997 8.155456 27 C 8.378363 8.831611 9.054325 9.368311 9.219877 28 C 8.653549 9.007937 9.004761 9.229081 9.165650 29 C 7.795585 8.123179 7.972112 8.082866 8.033446 30 C 6.481406 6.907588 6.852208 6.937618 6.791350 31 C 10.020903 10.304104 10.217842 10.446494 10.450559 32 H 5.575802 6.209437 6.889943 6.476519 5.649849 33 H 5.543320 6.148773 6.025342 4.906022 3.891005 34 H 1.082943 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385981 4.370389 3.695241 2.727879 37 H 5.536808 6.331526 7.160078 7.571320 7.140294 38 H 7.223362 7.854080 8.393075 8.769657 8.466654 39 H 9.243793 9.698697 9.993640 10.365065 10.216830 40 H 8.290535 8.529908 8.197630 8.226386 8.252843 41 H 5.926697 6.327123 6.120606 6.070913 5.926318 42 H 4.311571 5.250152 5.265744 4.247091 2.947449 43 H 4.673252 5.868687 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307782 7.332218 9.053356 9.470009 10.900781 33 H 5.003433 6.454743 8.788988 8.599172 9.773282 34 H 2.963984 3.065764 4.268612 4.684823 6.032775 35 H 4.862160 5.264430 6.676034 6.282101 6.995356 36 H 1.085500 2.131133 4.486127 3.910821 4.943575 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292938 4.840251 2.722844 2.734354 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896752 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146679 42 H 2.751547 4.143826 6.478742 6.199399 7.343632 43 H 3.082647 4.110007 6.087918 6.127002 7.400634 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922100 13.243367 13.627521 12.755000 11.378666 33 H 11.051223 12.174168 12.159937 11.019234 9.770179 34 H 6.964219 8.243521 8.691004 7.976444 6.645873 35 H 8.124526 8.980979 8.850587 7.836104 6.842651 36 H 6.262158 7.326718 7.310494 6.225607 4.935243 37 H 2.912492 4.246261 5.282275 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602002 9.716913 9.742149 8.658638 7.391382 43 H 8.490018 9.705093 9.958699 9.056256 7.743249 31 32 33 34 35 31 C 0.000000 32 H 15.041372 0.000000 33 H 13.450712 4.167569 0.000000 34 H 10.088256 5.542243 6.116189 0.000000 35 H 9.977944 7.926803 7.016504 4.185971 0.000000 36 H 8.629790 6.874843 4.862091 3.974841 5.106808 37 H 6.624619 9.746142 9.766713 4.959506 7.468627 38 H 4.587105 11.773284 11.261068 6.856931 8.500054 39 H 2.673356 14.056242 13.152366 9.028205 9.903610 40 H 2.673816 13.231945 11.204431 8.591819 7.996101 41 H 4.601125 10.751196 8.889206 6.242750 6.149405 42 H 11.050364 5.193886 2.567921 4.796737 6.233323 43 H 11.319832 4.805307 3.522063 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611043 2.251684 0.000000 39 H 8.325657 4.699123 2.460952 0.000000 40 H 6.548766 6.332366 4.958548 4.300514 0.000000 41 H 4.133213 4.785240 4.295367 4.958039 2.483773 42 H 2.487937 7.486296 8.829327 10.683383 8.927322 43 H 3.234450 6.967945 8.516884 10.571781 9.498273 41 42 43 41 H 0.000000 42 H 6.576998 0.000000 43 H 7.120489 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267949 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5480392336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000033 0.000021 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2504 853. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000000175 -0.000000777 2 9 -0.000000238 0.000000637 0.000000464 3 9 -0.000000601 0.000001406 0.000000617 4 8 0.000000047 0.000000874 -0.000000760 5 1 0.000000121 0.000001254 -0.000000996 6 7 -0.000000514 0.000002667 -0.000000345 7 7 -0.000000122 0.000002154 -0.000000643 8 7 -0.000000239 0.000001778 -0.000000485 9 7 0.000000189 -0.000000607 -0.000000102 10 7 0.000000387 -0.000003633 0.000000820 11 6 -0.000000252 0.000002581 -0.000000780 12 6 -0.000000472 0.000002304 -0.000000044 13 6 -0.000000124 0.000001311 -0.000000401 14 6 -0.000000005 0.000001170 -0.000000324 15 6 -0.000000187 0.000000709 -0.000000027 16 6 -0.000000193 0.000000682 0.000000030 17 6 -0.000000474 0.000000977 0.000000367 18 6 -0.000000564 0.000000514 0.000001048 19 6 -0.000000711 0.000000906 0.000001052 20 6 -0.000000502 0.000001073 0.000000617 21 6 -0.000000049 0.000000306 0.000000164 22 6 0.000000185 -0.000000116 -0.000000295 23 6 0.000000454 -0.000000989 -0.000000600 24 6 0.000000325 -0.000001091 -0.000000311 25 6 0.000000379 -0.000001608 0.000000027 26 6 0.000000513 -0.000002090 -0.000000144 27 6 0.000000599 -0.000002616 -0.000000078 28 6 0.000000357 -0.000002680 0.000000493 29 6 0.000000192 -0.000002207 0.000000705 30 6 0.000000229 -0.000001586 0.000000482 31 6 0.000000472 -0.000003153 0.000000761 32 1 -0.000000256 0.000002775 -0.000000940 33 1 -0.000000547 0.000002313 0.000000111 34 1 -0.000000009 0.000000531 -0.000000305 35 1 -0.000000608 0.000000453 0.000001302 36 1 -0.000000175 0.000000347 0.000000125 37 1 0.000000651 -0.000001205 -0.000000929 38 1 0.000000703 -0.000002038 -0.000000639 39 1 0.000000739 -0.000002951 -0.000000230 40 1 0.000000047 -0.000002217 0.000001079 41 1 0.000000009 -0.000001317 0.000000688 42 1 -0.000000223 0.000001262 -0.000000055 43 1 -0.000000011 0.000001293 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000049 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.36D-11 DEPred=-2.42D-11 R=-9.77D-01 Trust test=-9.77D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.43744198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57829 0.42171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 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0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.983586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606812 5.318284 7.278269 2 9 0 -1.117590 7.949366 3.829999 3 9 0 3.886690 9.618560 3.858100 4 8 0 3.104090 5.630775 4.900760 5 1 0 3.259499 5.388349 3.966187 6 7 0 5.281268 7.428695 0.957496 7 7 0 4.376842 6.028874 2.470987 8 7 0 4.959891 7.077845 3.090276 9 7 0 2.045522 7.545529 8.477219 10 7 0 -0.362050 9.394107 15.463726 11 6 0 4.592481 6.285989 1.193339 12 6 0 5.490420 7.901358 2.173734 13 6 0 4.932931 7.176723 4.541282 14 6 0 3.528682 6.933777 5.059554 15 6 0 2.414495 8.012839 4.918582 16 6 0 1.056029 7.523330 4.579223 17 6 0 0.112340 8.380436 4.146403 18 6 0 0.347004 9.811568 4.260672 19 6 0 1.636142 10.187595 4.203197 20 6 0 2.660894 9.352327 4.356310 21 6 0 3.059337 7.586277 6.291723 22 6 0 2.276059 6.926767 7.357080 23 6 0 0.975912 5.536123 8.857413 24 6 0 1.308876 6.770030 9.345531 25 6 0 0.949583 7.317671 10.667249 26 6 0 0.334622 6.521068 11.642173 27 6 0 -0.006396 7.050530 12.876480 28 6 0 0.270973 8.394678 13.152912 29 6 0 0.890075 9.199492 12.190657 30 6 0 1.225446 8.659662 10.957982 31 6 0 -0.079679 8.948464 14.433024 32 1 0 4.240178 5.626619 0.413504 33 1 0 6.002627 8.815463 2.436789 34 1 0 0.824401 6.471845 4.695381 35 1 0 -0.477021 10.448593 4.576534 36 1 0 3.686039 8.378502 6.689134 37 1 0 0.399291 4.753542 9.328243 38 1 0 0.125909 5.475451 11.443469 39 1 0 -0.481459 6.430883 13.628540 40 1 0 1.103148 10.239264 12.412121 41 1 0 1.704702 9.273134 10.204440 42 1 0 5.314109 8.155712 4.821090 43 1 0 5.575872 6.399904 4.964213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122062 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827020 4.934063 4.195478 0.000000 5 H 3.702184 5.073092 4.277819 0.977930 0.000000 6 N 7.609706 7.033331 3.892796 4.849943 4.159661 7 N 5.593564 5.976955 3.879456 2.771674 1.973411 8 N 5.646103 6.184053 2.862961 2.969152 2.552048 9 N 2.567210 5.636046 5.387358 4.192602 5.145539 10 N 9.353633 11.747413 12.360936 11.736824 12.702563 11 C 6.846681 6.505667 4.324942 4.048405 3.204885 12 C 6.914546 6.812585 2.890989 4.276305 3.808558 13 C 4.691264 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671661 3.696575 2.422874 2.479938 2.917026 16 C 3.528518 2.338260 3.594808 2.807082 3.128776 17 C 4.628045 1.341141 3.982686 4.132827 4.346225 18 C 5.557212 2.407968 3.567729 5.048789 5.304170 19 C 5.759090 3.568191 2.346883 4.837983 5.071906 20 C 5.091407 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276768 2.400160 3.206098 22 C 1.743937 5.000286 4.699228 2.898058 3.851238 23 C 1.714405 5.956625 7.080399 4.493685 5.400064 24 C 2.543601 6.140005 6.698593 4.927138 5.886536 25 C 3.989321 7.170790 7.764355 6.382783 7.345899 26 C 4.702002 8.073352 9.099640 7.342291 8.292088 27 C 6.078083 9.158683 10.152935 8.677727 9.634430 28 C 6.764621 9.436265 10.048125 9.152252 10.117569 29 C 6.301511 8.688736 8.864922 8.413097 9.369145 30 C 4.985031 7.536742 7.642646 7.028044 7.982734 31 C 8.198352 10.700448 11.314157 10.583360 11.548991 32 H 7.358986 6.765594 5.284485 4.628842 3.693246 33 H 7.415752 7.306754 2.672505 4.961341 4.648540 34 H 2.934992 2.589070 4.469952 2.438557 2.763221 35 H 6.161315 2.685848 4.499675 6.011727 6.319825 36 H 3.746357 5.606573 3.097218 3.329707 4.066619 37 H 2.445289 6.537959 8.108811 5.261947 6.110271 38 H 4.423423 8.101325 9.425850 7.190322 8.107818 39 H 6.776777 9.935888 11.167073 9.469450 10.413583 40 H 7.129247 9.155770 9.016910 9.036730 9.975722 41 H 4.920660 7.095858 6.719854 6.584383 7.511641 42 H 5.275678 6.510883 2.259381 3.356463 3.551138 43 H 4.719978 6.963455 3.799549 2.589458 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618921 6.142592 0.000000 10 N 15.688868 14.233522 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192208 14.598067 13 C 3.609480 2.431648 1.454621 4.895381 12.339101 14 C 4.488138 2.870349 2.438683 3.775505 11.377074 15 C 4.924410 3.711825 3.270468 3.608104 10.991686 16 C 5.565833 4.207833 4.201851 4.021687 11.134773 17 C 6.147581 5.150033 5.129415 4.815624 11.372527 18 C 6.398126 5.809591 5.488333 5.079288 11.233229 19 C 5.606518 5.273230 4.685771 5.041366 11.463939 20 C 4.703048 4.188587 3.472967 4.541486 11.511499 21 C 5.780638 4.331206 3.757641 2.409539 9.954887 22 C 7.087868 5.393830 5.042955 1.300279 8.874970 23 C 9.193835 7.252280 7.176968 2.307883 7.766438 24 C 9.304454 7.564462 7.249336 1.377683 6.863678 25 C 10.632738 8.976960 8.576165 2.459519 5.388706 26 C 11.809124 10.034563 9.738484 3.740807 4.831559 27 C 13.044714 11.337144 10.974268 4.879435 3.508943 28 C 13.219846 11.685833 11.179295 5.072689 2.596043 29 C 12.190250 10.801960 10.192239 4.226142 3.509796 30 C 10.861615 9.427694 8.851498 2.840423 4.833351 31 C 14.582157 13.094843 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182819 33 H 2.152160 3.226364 2.129239 7.331999 14.510170 34 H 5.894998 4.214735 4.477262 4.116581 11.220719 35 H 7.441446 6.894000 6.567413 5.477806 10.938744 36 H 6.024829 4.877573 4.033136 2.565616 9.716581 37 H 10.052837 8.029280 8.069306 3.351046 7.730371 38 H 11.846878 9.943950 9.783194 4.094969 5.635285 39 H 13.955644 12.176029 11.877789 5.845013 3.487529 40 H 12.512570 11.281427 10.571937 4.860837 3.489038 41 H 10.084630 8.801810 8.125693 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941990 12.125102 43 H 4.147165 2.791327 2.085828 5.110483 12.428352 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647911 4.124067 2.680293 1.557453 0.000000 16 C 5.049922 5.058962 3.892550 2.586948 1.483312 17 C 5.760118 5.748450 4.984271 3.820740 2.455872 18 C 6.313662 5.870174 5.296403 4.363825 2.818296 19 C 5.746453 4.919457 4.477552 3.860361 2.418093 20 C 4.810181 3.856833 3.151130 2.664018 1.473462 21 C 5.480401 4.792418 2.596562 1.471149 1.575846 22 C 6.615747 6.176489 3.879455 2.616818 2.673011 23 C 8.507638 8.405158 6.081000 4.784747 4.870116 24 C 8.801966 8.378537 6.031583 4.829487 4.729148 25 C 10.202453 9.648818 7.308516 6.184284 5.972972 26 C 11.285512 10.869167 8.485105 7.328248 7.194298 27 C 12.578950 12.061827 9.689604 8.579903 8.373463 28 C 12.890050 12.166689 9.868001 8.845865 8.517315 29 C 11.964001 11.098967 8.885338 7.933999 7.524299 30 C 10.598090 9.794285 7.557685 6.563156 6.189229 31 C 14.290106 13.506022 11.229956 10.244080 9.880329 32 H 1.080290 3.136232 4.463325 4.878593 5.415062 33 H 3.151653 1.080343 2.873779 4.066945 4.436011 34 H 5.147550 5.493081 4.171405 2.767514 2.225507 35 H 7.380592 6.918974 6.322497 5.350972 3.796151 36 H 5.950127 4.885928 2.759037 2.183465 2.210291 37 H 9.279435 9.328201 7.024294 5.724353 5.842018 38 H 11.210371 10.981393 8.581491 7.379698 7.365467 39 H 13.431310 13.001470 10.604253 9.474263 9.314102 40 H 12.396165 11.381499 9.273431 8.418415 7.926520 41 H 9.922815 8.983633 6.847465 5.938800 5.480186 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898657 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092063 4.135611 4.650922 4.581427 3.877636 23 C 4.717873 5.570411 6.309119 6.613155 6.136978 24 C 4.832090 5.572794 6.002661 6.183078 5.778281 25 C 6.092429 6.659720 6.901221 7.105758 6.848092 26 C 7.170093 7.726139 8.081714 8.394983 8.155450 27 C 8.378351 8.831590 9.054301 9.368295 9.219870 28 C 8.653537 9.007916 9.004736 9.229064 9.165643 29 C 7.795575 8.123161 7.972090 8.082851 8.033439 30 C 6.481398 6.907574 6.852190 6.937605 6.791345 31 C 10.020891 10.304082 10.217815 10.446475 10.450551 32 H 5.575798 6.209436 6.889942 6.476518 5.649846 33 H 5.543326 6.148782 6.025351 4.906031 3.891011 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727879 37 H 5.536807 6.331522 7.160073 7.571317 7.140293 38 H 7.223352 7.854062 8.393054 8.769643 8.466648 39 H 9.243780 9.698674 9.993615 10.365048 10.216823 40 H 8.290526 8.529891 8.197609 8.226371 8.252837 41 H 5.926691 6.327112 6.120591 6.070903 5.926314 42 H 4.311572 5.250153 5.265745 4.247091 2.947449 43 H 4.673252 5.868688 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332216 9.053354 9.470007 10.900778 33 H 5.003436 6.454746 8.788990 8.599175 9.773286 34 H 2.963985 3.065763 4.268611 4.684819 6.032769 35 H 4.862156 5.264423 6.676025 6.282085 6.995333 36 H 1.085500 2.131133 4.486127 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868844 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199401 7.343635 43 H 3.082647 4.110008 6.087919 6.127006 7.400640 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922098 13.243364 13.627518 12.754997 11.378663 33 H 11.051228 12.174174 12.159942 11.019238 9.770182 34 H 6.964211 8.243512 8.690995 7.976436 6.645867 35 H 8.124499 8.980948 8.850555 7.836076 6.842628 36 H 6.262161 7.326721 7.310496 6.225608 4.935244 37 H 2.912491 4.246260 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602008 9.716919 9.742154 8.658641 7.391385 43 H 8.490026 9.705102 9.958708 9.056262 7.743254 31 32 33 34 35 31 C 0.000000 32 H 15.041368 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088246 5.542238 6.116192 0.000000 35 H 9.977909 7.926804 7.016514 4.185971 0.000000 36 H 8.629793 6.874842 4.862094 3.974841 5.106802 37 H 6.624619 9.746140 9.766715 4.959505 7.468620 38 H 4.587105 11.773283 11.261074 6.856922 8.500027 39 H 2.673356 14.056240 13.152372 9.028194 9.903577 40 H 2.673816 13.231941 11.204435 8.591812 7.996073 41 H 4.601124 10.751193 8.889209 6.242747 6.149386 42 H 11.050370 5.193886 2.567921 4.796738 6.233322 43 H 11.319841 4.805309 3.522061 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611046 2.251682 0.000000 39 H 8.325660 4.699123 2.460952 0.000000 40 H 6.548767 6.332367 4.958548 4.300514 0.000000 41 H 4.133212 4.785241 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829333 10.683390 8.927325 43 H 3.234451 6.967945 8.516893 10.571792 9.498278 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120491 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5484214698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000015 -0.000009 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3335 3255. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000000206 -0.000000799 2 9 -0.000000308 0.000000617 0.000000403 3 9 -0.000000587 0.000001427 0.000000649 4 8 0.000000098 0.000000899 -0.000000795 5 1 0.000000126 0.000001256 -0.000000957 6 7 -0.000000507 0.000002695 -0.000000328 7 7 -0.000000095 0.000002092 -0.000000728 8 7 -0.000000223 0.000001847 -0.000000450 9 7 0.000000168 -0.000000635 0.000000001 10 7 0.000000441 -0.000003644 0.000000849 11 6 -0.000000236 0.000002514 -0.000000754 12 6 -0.000000501 0.000002342 -0.000000086 13 6 -0.000000134 0.000001316 -0.000000401 14 6 -0.000000000 0.000001039 -0.000000345 15 6 -0.000000266 0.000000762 0.000000051 16 6 -0.000000180 0.000000679 0.000000094 17 6 -0.000000376 0.000000845 0.000000451 18 6 -0.000000593 0.000000599 0.000000969 19 6 -0.000000644 0.000000924 0.000001030 20 6 -0.000000494 0.000001047 0.000000628 21 6 -0.000000048 0.000000340 0.000000037 22 6 0.000000150 -0.000000135 -0.000000295 23 6 0.000000454 -0.000000913 -0.000000628 24 6 0.000000345 -0.000001065 -0.000000251 25 6 0.000000359 -0.000001610 0.000000014 26 6 0.000000579 -0.000002065 -0.000000254 27 6 0.000000598 -0.000002722 -0.000000072 28 6 0.000000407 -0.000002694 0.000000414 29 6 0.000000237 -0.000002139 0.000000617 30 6 0.000000170 -0.000001682 0.000000446 31 6 0.000000375 -0.000003082 0.000000914 32 1 -0.000000235 0.000002772 -0.000000928 33 1 -0.000000579 0.000002307 0.000000122 34 1 -0.000000009 0.000000595 -0.000000301 35 1 -0.000000646 0.000000467 0.000001281 36 1 -0.000000162 0.000000342 0.000000141 37 1 0.000000652 -0.000001195 -0.000000930 38 1 0.000000721 -0.000002028 -0.000000619 39 1 0.000000753 -0.000002958 -0.000000188 40 1 0.000000031 -0.000002207 0.000001097 41 1 -0.000000014 -0.000001308 0.000000683 42 1 -0.000000245 0.000001280 -0.000000052 43 1 0.000000006 0.000001284 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003644 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000030 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -4.77D-11 DEPred=-7.98D-12 R= 5.98D+00 Trust test= 5.98D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.44164251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64532 0.35468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 -0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 0.00000 -0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 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0.00000 0.00000 -0.00105 D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.211666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606809 5.318286 7.278269 2 9 0 -1.117586 7.949363 3.829987 3 9 0 3.886693 9.618561 3.858107 4 8 0 3.104089 5.630775 4.900761 5 1 0 3.259500 5.388349 3.966189 6 7 0 5.281264 7.428697 0.957498 7 7 0 4.376844 6.028873 2.470989 8 7 0 4.959890 7.077845 3.090277 9 7 0 2.045521 7.545529 8.477220 10 7 0 -0.362045 9.394105 15.463729 11 6 0 4.592481 6.285989 1.193340 12 6 0 5.490416 7.901361 2.173736 13 6 0 4.932931 7.176723 4.541283 14 6 0 3.528681 6.933777 5.059555 15 6 0 2.414495 8.012840 4.918583 16 6 0 1.056030 7.523330 4.579220 17 6 0 0.112342 8.380435 4.146395 18 6 0 0.347005 9.811567 4.260662 19 6 0 1.636143 10.187595 4.203192 20 6 0 2.660895 9.352328 4.356311 21 6 0 3.059335 7.586278 6.291723 22 6 0 2.276057 6.926767 7.357080 23 6 0 0.975909 5.536124 8.857413 24 6 0 1.308875 6.770031 9.345532 25 6 0 0.949582 7.317671 10.667250 26 6 0 0.334623 6.521068 11.642175 27 6 0 -0.006394 7.050529 12.876482 28 6 0 0.270976 8.394677 13.152914 29 6 0 0.890077 9.199491 12.190659 30 6 0 1.225446 8.659662 10.957983 31 6 0 -0.079675 8.948463 14.433027 32 1 0 4.240179 5.626619 0.413506 33 1 0 6.002621 8.815466 2.436791 34 1 0 0.824401 6.471845 4.695380 35 1 0 -0.477022 10.448593 4.576518 36 1 0 3.686037 8.378502 6.689135 37 1 0 0.399287 4.753543 9.328243 38 1 0 0.125909 5.475450 11.443470 39 1 0 -0.481455 6.430882 13.628543 40 1 0 1.103150 10.239264 12.412123 41 1 0 1.704701 9.273134 10.204441 42 1 0 5.314110 8.155711 4.821093 43 1 0 5.575871 6.399902 4.964214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948760 5.275398 0.000000 4 O 2.827020 4.934060 4.195478 0.000000 5 H 3.702184 5.073089 4.277821 0.977930 0.000000 6 N 7.609704 7.033319 3.892797 4.849942 4.159660 7 N 5.593565 5.976950 3.879460 2.771674 1.973411 8 N 5.646103 6.184047 2.862962 2.969151 2.552048 9 N 2.567210 5.636054 5.387354 4.192602 5.145539 10 N 9.353633 11.747428 12.360931 11.736824 12.702563 11 C 6.846681 6.505658 4.324946 4.048405 3.204885 12 C 6.914545 6.812574 2.890988 4.276304 3.808557 13 C 4.691265 6.140983 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671661 3.696575 2.422874 2.479938 2.917027 16 C 3.528519 2.338260 3.594809 2.807081 3.128775 17 C 4.628047 1.341141 3.982687 4.132826 4.346223 18 C 5.557214 2.407968 3.567730 5.048788 5.304169 19 C 5.759091 3.568192 2.346882 4.837983 5.071906 20 C 5.091407 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276765 2.400160 3.206098 22 C 1.743937 5.000290 4.699225 2.898058 3.851238 23 C 1.714405 5.956631 7.080397 4.493685 5.400064 24 C 2.543601 6.140014 6.698590 4.927138 5.886537 25 C 3.989321 7.170801 7.764351 6.382783 7.345899 26 C 4.702002 8.073364 9.099637 7.342291 8.292088 27 C 6.078083 9.158696 10.152931 8.677727 9.634430 28 C 6.764621 9.436279 10.048121 9.152252 10.117569 29 C 6.301511 8.688749 8.864917 8.413097 9.369145 30 C 4.985031 7.536753 7.642641 7.028043 7.982735 31 C 8.198353 10.700463 11.314153 10.583360 11.548992 32 H 7.358986 6.765585 5.284490 4.628841 3.693245 33 H 7.415750 7.306743 2.672500 4.961340 4.648539 34 H 2.934991 2.589069 4.469953 2.438556 2.763221 35 H 6.161319 2.685848 4.499675 6.011727 6.319823 36 H 3.746357 5.606575 3.097213 3.329707 4.066619 37 H 2.445289 6.537965 8.108809 5.261947 6.110271 38 H 4.423423 8.101336 9.425847 7.190322 8.107818 39 H 6.776777 9.935901 11.167069 9.469450 10.413583 40 H 7.129247 9.155783 9.016905 9.036730 9.975722 41 H 4.920660 7.095868 6.719849 6.584383 7.511641 42 H 5.275678 6.510882 2.259379 3.356463 3.551138 43 H 4.719978 6.963452 3.799547 2.589457 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618921 6.142591 0.000000 10 N 15.688866 14.233522 13.667127 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192206 14.598065 13 C 3.609480 2.431647 1.454621 4.895381 12.339100 14 C 4.488136 2.870350 2.438682 3.775505 11.377073 15 C 4.924407 3.711826 3.270467 3.608105 10.991687 16 C 5.565827 4.207832 4.201849 4.021690 11.134778 17 C 6.147571 5.150030 5.129410 4.815630 11.372538 18 C 6.398115 5.809588 5.488328 5.079296 11.233243 19 C 5.606510 5.273229 4.685768 5.041371 11.463947 20 C 4.703044 4.188588 3.472966 4.541486 11.511501 21 C 5.780636 4.331206 3.757641 2.409539 9.954887 22 C 7.087867 5.393830 5.042955 1.300279 8.874970 23 C 9.193833 7.252280 7.176967 2.307883 7.766438 24 C 9.304452 7.564462 7.249336 1.377683 6.863678 25 C 10.632736 8.976961 8.576165 2.459519 5.388706 26 C 11.809123 10.034563 9.738483 3.740807 4.831560 27 C 13.044713 11.337145 10.974267 4.879435 3.508943 28 C 13.219844 11.685833 11.179294 5.072689 2.596043 29 C 12.190248 10.801961 10.192238 4.226142 3.509797 30 C 10.861613 9.427695 8.851498 2.840423 4.833351 31 C 14.582155 13.094843 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574510 16.182819 33 H 2.152160 3.226364 2.129239 7.331996 14.510167 34 H 5.894994 4.214735 4.477260 4.116582 11.220722 35 H 7.441434 6.893997 6.567409 5.477817 10.938763 36 H 6.024827 4.877574 4.033136 2.565616 9.716580 37 H 10.052836 8.029281 8.069305 3.351046 7.730371 38 H 11.846876 9.943950 9.783193 4.094969 5.635285 39 H 13.955642 12.176029 11.877788 5.845013 3.487529 40 H 12.512569 11.281428 10.571936 4.860837 3.489038 41 H 10.084628 8.801810 8.125693 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941990 12.125101 43 H 4.147166 2.791325 2.085828 5.110483 12.428351 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621129 1.516426 0.000000 15 C 4.647910 4.124064 2.680293 1.557453 0.000000 16 C 5.049918 5.058956 3.892549 2.586948 1.483312 17 C 5.760111 5.748441 4.984269 3.820740 2.455872 18 C 6.313654 5.870165 5.296402 4.363825 2.818296 19 C 5.746448 4.919449 4.477552 3.860361 2.418093 20 C 4.810180 3.856829 3.151130 2.664018 1.473462 21 C 5.480401 4.792416 2.596562 1.471149 1.575846 22 C 6.615747 6.176487 3.879455 2.616818 2.673011 23 C 8.507637 8.405156 6.081000 4.784747 4.870117 24 C 8.801965 8.378535 6.031582 4.829487 4.729149 25 C 10.202453 9.648816 7.308516 6.184284 5.972973 26 C 11.285511 10.869165 8.485104 7.328248 7.194300 27 C 12.578950 12.061825 9.689603 8.579903 8.373465 28 C 12.890049 12.166687 9.868000 8.845865 8.517317 29 C 11.964001 11.098965 8.885337 7.933999 7.524300 30 C 10.598089 9.794283 7.557684 6.563156 6.189230 31 C 14.290105 13.506019 11.229955 10.244080 9.880331 32 H 1.080290 3.136232 4.463325 4.878593 5.415061 33 H 3.151653 1.080343 2.873779 4.066943 4.436007 34 H 5.147547 5.493077 4.171405 2.767514 2.225507 35 H 7.380584 6.918965 6.322497 5.350973 3.796151 36 H 5.950127 4.885926 2.759037 2.183465 2.210291 37 H 9.279434 9.328200 7.024294 5.724353 5.842018 38 H 11.210370 10.981391 8.581490 7.379698 7.365468 39 H 13.431310 13.001468 10.604252 9.474262 9.314104 40 H 12.396165 11.381497 9.273430 8.418414 7.926521 41 H 9.922815 8.983631 6.847465 5.938800 5.480187 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898656 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730669 4.053870 3.626885 2.650190 22 C 3.092064 4.135615 4.650926 4.581430 3.877636 23 C 4.717875 5.570417 6.309125 6.613159 6.136979 24 C 4.832093 5.572801 6.002669 6.183083 5.778282 25 C 6.092433 6.659729 6.901231 7.105764 6.848093 26 C 7.170097 7.726149 8.081725 8.394990 8.155452 27 C 8.378356 8.831601 9.054313 9.368302 9.219871 28 C 8.653542 9.007927 9.004749 9.229072 9.165644 29 C 7.795580 8.123171 7.972103 8.082858 8.033441 30 C 6.481402 6.907583 6.852201 6.937612 6.791346 31 C 10.020896 10.304093 10.217829 10.446484 10.450552 32 H 5.575795 6.209428 6.889935 6.476513 5.649845 33 H 5.543319 6.148772 6.025340 4.906021 3.891004 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385981 4.370388 3.695240 2.727878 37 H 5.536809 6.331526 7.160078 7.571320 7.140294 38 H 7.223356 7.854070 8.393064 8.769649 8.466649 39 H 9.243785 9.698685 9.993627 10.365055 10.216824 40 H 8.290530 8.529901 8.197622 8.226379 8.252838 41 H 5.926694 6.327120 6.120602 6.070909 5.926315 42 H 4.311572 5.250153 5.265746 4.247093 2.947450 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307780 7.332215 9.053353 9.470006 10.900778 33 H 5.003433 6.454744 8.788988 8.599173 9.773283 34 H 2.963984 3.065764 4.268612 4.684820 6.032771 35 H 4.862160 5.264430 6.676033 6.282096 6.995347 36 H 1.085500 2.131133 4.486127 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868844 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199401 7.343635 43 H 3.082648 4.110008 6.087919 6.127006 7.400640 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922098 13.243364 13.627517 12.754997 11.378662 33 H 11.051225 12.174171 12.159939 11.019235 9.770179 34 H 6.964214 8.243515 8.690998 7.976439 6.645870 35 H 8.124514 8.980965 8.850572 7.836093 6.842643 36 H 6.262160 7.326720 7.310496 6.225607 4.935243 37 H 2.912492 4.246261 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602007 9.716918 9.742153 8.658641 7.391384 43 H 8.490025 9.705101 9.958707 9.056262 7.743254 31 32 33 34 35 31 C 0.000000 32 H 15.041368 0.000000 33 H 13.450714 4.167569 0.000000 34 H 10.088249 5.542236 6.116187 0.000000 35 H 9.977928 7.926795 7.016503 4.185971 0.000000 36 H 8.629792 6.874842 4.862091 3.974841 5.106808 37 H 6.624619 9.746140 9.766713 4.959506 7.468627 38 H 4.587105 11.773282 11.261071 6.856925 8.500041 39 H 2.673357 14.056240 13.152369 9.028197 9.903594 40 H 2.673816 13.231941 11.204432 8.591815 7.996091 41 H 4.601125 10.751192 8.889206 6.242749 6.149401 42 H 11.050369 5.193886 2.567922 4.796738 6.233324 43 H 11.319840 4.805308 3.522064 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611045 2.251682 0.000000 39 H 8.325659 4.699123 2.460952 0.000000 40 H 6.548766 6.332367 4.958548 4.300514 0.000000 41 H 4.133212 4.785241 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829332 10.683389 8.927325 43 H 3.234452 6.967945 8.516892 10.571791 9.498278 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5483547422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2461. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2156 397. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000000238 -0.000000812 2 9 -0.000000354 0.000000635 0.000000438 3 9 -0.000000630 0.000001408 0.000000576 4 8 0.000000108 0.000000862 -0.000000799 5 1 0.000000108 0.000001285 -0.000000940 6 7 -0.000000465 0.000002687 -0.000000319 7 7 -0.000000206 0.000002095 -0.000000747 8 7 -0.000000222 0.000001842 -0.000000450 9 7 0.000000120 -0.000000643 0.000000024 10 7 0.000000414 -0.000003634 0.000000838 11 6 -0.000000259 0.000002539 -0.000000742 12 6 -0.000000423 0.000002336 -0.000000118 13 6 -0.000000119 0.000001323 -0.000000390 14 6 -0.000000028 0.000001055 -0.000000379 15 6 -0.000000300 0.000000692 0.000000039 16 6 -0.000000155 0.000000680 0.000000036 17 6 -0.000000338 0.000000695 0.000000488 18 6 -0.000000623 0.000000701 0.000001020 19 6 -0.000000598 0.000000953 0.000001042 20 6 -0.000000431 0.000001054 0.000000609 21 6 -0.000000075 0.000000362 0.000000045 22 6 0.000000164 -0.000000147 -0.000000283 23 6 0.000000496 -0.000000893 -0.000000619 24 6 0.000000330 -0.000001022 -0.000000234 25 6 0.000000365 -0.000001614 0.000000024 26 6 0.000000606 -0.000002033 -0.000000309 27 6 0.000000554 -0.000002791 -0.000000101 28 6 0.000000408 -0.000002700 0.000000349 29 6 0.000000275 -0.000002094 0.000000562 30 6 0.000000179 -0.000001747 0.000000450 31 6 0.000000366 -0.000003052 0.000001014 32 1 -0.000000241 0.000002786 -0.000000915 33 1 -0.000000560 0.000002282 0.000000123 34 1 0.000000002 0.000000636 -0.000000322 35 1 -0.000000658 0.000000472 0.000001336 36 1 -0.000000152 0.000000347 0.000000148 37 1 0.000000658 -0.000001199 -0.000000926 38 1 0.000000714 -0.000002019 -0.000000612 39 1 0.000000728 -0.000002948 -0.000000175 40 1 0.000000033 -0.000002208 0.000001117 41 1 0.000000003 -0.000001312 0.000000701 42 1 -0.000000248 0.000001288 -0.000000050 43 1 0.000000016 0.000001281 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000048 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.36D-12 DEPred=-2.21D-12 R= 6.17D-01 Trust test= 6.17D-01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.44268723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38463 0.61537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74883 R13 2.45717 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D109 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.399248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606810 5.318285 7.278268 2 9 0 -1.117590 7.949367 3.829999 3 9 0 3.886690 9.618560 3.858098 4 8 0 3.104090 5.630775 4.900760 5 1 0 3.259499 5.388349 3.966188 6 7 0 5.281270 7.428693 0.957497 7 7 0 4.376843 6.028873 2.470988 8 7 0 4.959891 7.077844 3.090276 9 7 0 2.045522 7.545529 8.477219 10 7 0 -0.362049 9.394106 15.463727 11 6 0 4.592483 6.285987 1.193339 12 6 0 5.490421 7.901357 2.173735 13 6 0 4.932931 7.176723 4.541282 14 6 0 3.528681 6.933777 5.059554 15 6 0 2.414495 8.012840 4.918582 16 6 0 1.056029 7.523331 4.579222 17 6 0 0.112340 8.380437 4.146403 18 6 0 0.347004 9.811569 4.260672 19 6 0 1.636142 10.187596 4.203197 20 6 0 2.660894 9.352327 4.356310 21 6 0 3.059336 7.586278 6.291722 22 6 0 2.276058 6.926767 7.357079 23 6 0 0.975910 5.536123 8.857412 24 6 0 1.308876 6.770031 9.345531 25 6 0 0.949582 7.317671 10.667249 26 6 0 0.334624 6.521067 11.642174 27 6 0 -0.006393 7.050529 12.876481 28 6 0 0.270974 8.394677 13.152912 29 6 0 0.890073 9.199492 12.190657 30 6 0 1.225444 8.659662 10.957981 31 6 0 -0.079678 8.948463 14.433025 32 1 0 4.240181 5.626617 0.413505 33 1 0 6.002628 8.815462 2.436789 34 1 0 0.824401 6.471845 4.695380 35 1 0 -0.477021 10.448595 4.576534 36 1 0 3.686038 8.378502 6.689134 37 1 0 0.399289 4.753543 9.328242 38 1 0 0.125913 5.475450 11.443470 39 1 0 -0.481454 6.430881 13.628542 40 1 0 1.103145 10.239265 12.412121 41 1 0 1.704698 9.273135 10.204439 42 1 0 5.314109 8.155713 4.821090 43 1 0 5.575872 6.399904 4.964214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122061 0.000000 3 F 5.948762 5.275396 0.000000 4 O 2.827020 4.934063 4.195478 0.000000 5 H 3.702184 5.073093 4.277819 0.977930 0.000000 6 N 7.609706 7.033333 3.892796 4.849943 4.159661 7 N 5.593564 5.976956 3.879456 2.771674 1.973411 8 N 5.646103 6.184054 2.862961 2.969151 2.552048 9 N 2.567210 5.636046 5.387358 4.192602 5.145539 10 N 9.353634 11.747414 12.360937 11.736825 12.702563 11 C 6.846681 6.505670 4.324942 4.048405 3.204885 12 C 6.914546 6.812586 2.890989 4.276305 3.808558 13 C 4.691265 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963060 1.379605 1.912135 15 C 3.671661 3.696575 2.422874 2.479938 2.917026 16 C 3.528518 2.338260 3.594808 2.807082 3.128776 17 C 4.628044 1.341141 3.982685 4.132828 4.346226 18 C 5.557211 2.407968 3.567729 5.048790 5.304171 19 C 5.759089 3.568191 2.346883 4.837983 5.071906 20 C 5.091407 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276768 2.400160 3.206098 22 C 1.743937 5.000285 4.699228 2.898058 3.851238 23 C 1.714405 5.956624 7.080400 4.493685 5.400064 24 C 2.543601 6.140005 6.698594 4.927138 5.886536 25 C 3.989321 7.170790 7.764356 6.382783 7.345898 26 C 4.702002 8.073354 9.099641 7.342290 8.292087 27 C 6.078083 9.158685 10.152936 8.677727 9.634429 28 C 6.764620 9.436266 10.048127 9.152252 10.117569 29 C 6.301511 8.688736 8.864923 8.413097 9.369145 30 C 4.985031 7.536741 7.642647 7.028044 7.982734 31 C 8.198353 10.700450 11.314158 10.583360 11.548992 32 H 7.358986 6.765597 5.284485 4.628842 3.693245 33 H 7.415752 7.306754 2.672505 4.961341 4.648540 34 H 2.934992 2.589070 4.469952 2.438558 2.763221 35 H 6.161314 2.685848 4.499675 6.011727 6.319825 36 H 3.746357 5.606572 3.097219 3.329707 4.066619 37 H 2.445289 6.537958 8.108812 5.261947 6.110271 38 H 4.423422 8.101328 9.425851 7.190321 8.107817 39 H 6.776777 9.935891 11.167074 9.469450 10.413582 40 H 7.129247 9.155769 9.016911 9.036731 9.975722 41 H 4.920660 7.095855 6.719855 6.584383 7.511641 42 H 5.275678 6.510883 2.259381 3.356463 3.551138 43 H 4.719978 6.963455 3.799549 2.589458 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618921 6.142592 0.000000 10 N 15.688869 14.233522 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818463 15.422443 12 C 1.321511 2.198775 1.341523 7.192208 14.598068 13 C 3.609480 2.431648 1.454621 4.895381 12.339101 14 C 4.488138 2.870349 2.438683 3.775505 11.377074 15 C 4.924411 3.711826 3.270468 3.608105 10.991687 16 C 5.565834 4.207834 4.201852 4.021688 11.134774 17 C 6.147583 5.150035 5.129416 4.815624 11.372528 18 C 6.398128 5.809593 5.488334 5.079288 11.233231 19 C 5.606520 5.273231 4.685771 5.041366 11.463940 20 C 4.703049 4.188588 3.472967 4.541486 11.511501 21 C 5.780639 4.331206 3.757642 2.409539 9.954888 22 C 7.087869 5.393830 5.042955 1.300279 8.874971 23 C 9.193835 7.252280 7.176968 2.307883 7.766438 24 C 9.304454 7.564462 7.249336 1.377683 6.863679 25 C 10.632739 8.976960 8.576165 2.459519 5.388707 26 C 11.809124 10.034563 9.738483 3.740807 4.831560 27 C 13.044715 11.337144 10.974267 4.879435 3.508943 28 C 13.219847 11.685833 11.179295 5.072689 2.596043 29 C 12.190251 10.801961 10.192239 4.226142 3.509797 30 C 10.861616 9.427695 8.851499 2.840423 4.833352 31 C 14.582158 13.094844 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574511 16.182820 33 H 2.152160 3.226364 2.129239 7.331999 14.510171 34 H 5.894999 4.214735 4.477262 4.116581 11.220721 35 H 7.441448 6.894002 6.567414 5.477806 10.938745 36 H 6.024829 4.877574 4.033136 2.565616 9.716581 37 H 10.052837 8.029280 8.069305 3.351046 7.730371 38 H 11.846877 9.943949 9.783193 4.094969 5.635285 39 H 13.955644 12.176029 11.877788 5.845013 3.487529 40 H 12.512572 11.281428 10.571937 4.860837 3.489038 41 H 10.084631 8.801810 8.125694 2.466592 5.652096 42 H 3.931538 3.305283 2.069538 4.941990 12.125102 43 H 4.147165 2.791327 2.085828 5.110483 12.428352 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647912 4.124068 2.680292 1.557453 0.000000 16 C 5.049923 5.058963 3.892550 2.586948 1.483312 17 C 5.760120 5.748451 4.984271 3.820740 2.455872 18 C 6.313664 5.870175 5.296403 4.363825 2.818296 19 C 5.746455 4.919458 4.477552 3.860361 2.418093 20 C 4.810183 3.856834 3.151130 2.664018 1.473462 21 C 5.480402 4.792418 2.596562 1.471149 1.575846 22 C 6.615747 6.176489 3.879455 2.616818 2.673011 23 C 8.507638 8.405158 6.081000 4.784747 4.870116 24 C 8.801966 8.378537 6.031582 4.829487 4.729149 25 C 10.202454 9.648818 7.308516 6.184284 5.972973 26 C 11.285512 10.869167 8.485104 7.328248 7.194299 27 C 12.578950 12.061827 9.689603 8.579903 8.373464 28 C 12.890050 12.166689 9.868000 8.845865 8.517316 29 C 11.964002 11.098967 8.885338 7.933999 7.524299 30 C 10.598090 9.794286 7.557685 6.563157 6.189230 31 C 14.290107 13.506022 11.229956 10.244080 9.880330 32 H 1.080290 3.136232 4.463325 4.878593 5.415063 33 H 3.151653 1.080343 2.873779 4.066945 4.436011 34 H 5.147550 5.493082 4.171405 2.767515 2.225507 35 H 7.380594 6.918975 6.322497 5.350971 3.796151 36 H 5.950128 4.885928 2.759037 2.183466 2.210291 37 H 9.279434 9.328201 7.024294 5.724353 5.842018 38 H 11.210370 10.981392 8.581489 7.379698 7.365468 39 H 13.431310 13.001469 10.604251 9.474262 9.314104 40 H 12.396166 11.381500 9.273431 8.418415 7.926521 41 H 9.922816 8.983634 6.847466 5.938801 5.480187 42 H 4.144538 2.665384 1.087203 2.176636 2.904768 43 H 3.898657 3.169927 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626882 2.650190 22 C 3.092063 4.135611 4.650921 4.581426 3.877636 23 C 4.717873 5.570411 6.309118 6.613155 6.136978 24 C 4.832090 5.572794 6.002661 6.183078 5.778281 25 C 6.092430 6.659721 6.901221 7.105758 6.848092 26 C 7.170094 7.726141 8.081716 8.394984 8.155451 27 C 8.378353 8.831592 9.054303 9.368296 9.219871 28 C 8.653538 9.007917 9.004737 9.229065 9.165644 29 C 7.795576 8.123161 7.972090 8.082851 8.033440 30 C 6.481398 6.907573 6.852189 6.937605 6.791345 31 C 10.020892 10.304083 10.217817 10.446477 10.450552 32 H 5.575800 6.209438 6.889945 6.476520 5.649847 33 H 5.543326 6.148782 6.025352 4.906032 3.891011 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695237 2.727879 37 H 5.536807 6.331521 7.160072 7.571316 7.140293 38 H 7.223354 7.854064 8.393056 8.769645 8.466649 39 H 9.243782 9.698676 9.993617 10.365050 10.216824 40 H 8.290526 8.529890 8.197608 8.226371 8.252838 41 H 5.926690 6.327110 6.120589 6.070901 5.926314 42 H 4.311572 5.250153 5.265744 4.247091 2.947449 43 H 4.673252 5.868688 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307781 7.332216 9.053354 9.470007 10.900778 33 H 5.003436 6.454746 8.788990 8.599175 9.773286 34 H 2.963985 3.065764 4.268611 4.684820 6.032770 35 H 4.862155 5.264422 6.676024 6.282085 6.995333 36 H 1.085500 2.131133 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292938 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868844 5.068352 4.654513 3.406394 40 H 6.951568 6.156445 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199401 7.343635 43 H 3.082647 4.110007 6.087919 6.127005 7.400639 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922098 13.243364 13.627518 12.754997 11.378663 33 H 11.051228 12.174174 12.159943 11.019239 9.770183 34 H 6.964212 8.243513 8.690996 7.976437 6.645867 35 H 8.124501 8.980950 8.850556 7.836075 6.842626 36 H 6.262160 7.326720 7.310496 6.225608 4.935244 37 H 2.912491 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602007 9.716918 9.742154 8.658642 7.391385 43 H 8.490024 9.705100 9.958707 9.056262 7.743254 31 32 33 34 35 31 C 0.000000 32 H 15.041369 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088247 5.542239 6.116193 0.000000 35 H 9.977911 7.926807 7.016515 4.185971 0.000000 36 H 8.629793 6.874843 4.862094 3.974842 5.106801 37 H 6.624619 9.746140 9.766715 4.959505 7.468618 38 H 4.587105 11.773282 11.261073 6.856924 8.500030 39 H 2.673357 14.056240 13.152372 9.028196 9.903580 40 H 2.673816 13.231942 11.204436 8.591812 7.996071 41 H 4.601125 10.751193 8.889210 6.242747 6.149383 42 H 11.050371 5.193886 2.567921 4.796738 6.233322 43 H 11.319841 4.805309 3.522061 4.759614 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611045 2.251682 0.000000 39 H 8.325660 4.699123 2.460952 0.000000 40 H 6.548767 6.332367 4.958549 4.300514 0.000000 41 H 4.133213 4.785241 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829332 10.683389 8.927326 43 H 3.234450 6.967945 8.516891 10.571790 9.498279 41 42 43 41 H 0.000000 42 H 6.577000 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267953 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5483589500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2327 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000000212 -0.000000787 2 9 -0.000000319 0.000000621 0.000000402 3 9 -0.000000567 0.000001434 0.000000647 4 8 0.000000091 0.000000897 -0.000000799 5 1 0.000000124 0.000001261 -0.000000949 6 7 -0.000000536 0.000002718 -0.000000302 7 7 -0.000000114 0.000002035 -0.000000754 8 7 -0.000000189 0.000001861 -0.000000425 9 7 0.000000152 -0.000000612 -0.000000004 10 7 0.000000410 -0.000003615 0.000000888 11 6 -0.000000267 0.000002522 -0.000000761 12 6 -0.000000459 0.000002363 -0.000000118 13 6 -0.000000124 0.000001331 -0.000000383 14 6 -0.000000005 0.000001027 -0.000000361 15 6 -0.000000314 0.000000730 0.000000065 16 6 -0.000000166 0.000000674 0.000000090 17 6 -0.000000345 0.000000800 0.000000459 18 6 -0.000000603 0.000000602 0.000000979 19 6 -0.000000640 0.000000956 0.000001022 20 6 -0.000000491 0.000001051 0.000000620 21 6 -0.000000048 0.000000350 0.000000018 22 6 0.000000143 -0.000000155 -0.000000302 23 6 0.000000471 -0.000000929 -0.000000649 24 6 0.000000337 -0.000001061 -0.000000254 25 6 0.000000367 -0.000001610 0.000000005 26 6 0.000000548 -0.000002058 -0.000000200 27 6 0.000000609 -0.000002510 -0.000000018 28 6 0.000000383 -0.000002634 0.000000501 29 6 0.000000148 -0.000002254 0.000000791 30 6 0.000000178 -0.000001646 0.000000512 31 6 0.000000485 -0.000003247 0.000000558 32 1 -0.000000242 0.000002783 -0.000000920 33 1 -0.000000582 0.000002295 0.000000122 34 1 -0.000000006 0.000000623 -0.000000303 35 1 -0.000000653 0.000000471 0.000001288 36 1 -0.000000151 0.000000339 0.000000147 37 1 0.000000654 -0.000001202 -0.000000921 38 1 0.000000710 -0.000002044 -0.000000633 39 1 0.000000750 -0.000002946 -0.000000231 40 1 0.000000043 -0.000002251 0.000001077 41 1 0.000000016 -0.000001309 0.000000670 42 1 -0.000000247 0.000001278 -0.000000056 43 1 0.000000011 0.000001270 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000028 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 5.14D-11 DEPred=-4.40D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.12529977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708426D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 -0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 0.00000 0.00000 0.00000 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-0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12876 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.110390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606859 5.318264 7.278286 2 9 0 -1.117582 7.949358 3.830027 3 9 0 3.886698 9.618562 3.858120 4 8 0 3.104102 5.630770 4.900760 5 1 0 3.259501 5.388348 3.966185 6 7 0 5.281226 7.428716 0.957481 7 7 0 4.376820 6.028886 2.470974 8 7 0 4.959882 7.077849 3.090263 9 7 0 2.045538 7.545521 8.477223 10 7 0 -0.362108 9.394134 15.463695 11 6 0 4.592440 6.286011 1.193324 12 6 0 5.490398 7.901369 2.173720 13 6 0 4.932941 7.176717 4.541270 14 6 0 3.528695 6.933771 5.059555 15 6 0 2.414507 8.012834 4.918594 16 6 0 1.056040 7.523324 4.579241 17 6 0 0.112349 8.380430 4.146425 18 6 0 0.347012 9.811561 4.260695 19 6 0 1.636149 10.187592 4.203217 20 6 0 2.660903 9.352324 4.356327 21 6 0 3.059359 7.586267 6.291729 22 6 0 2.276086 6.926755 7.357088 23 6 0 0.975950 5.536106 8.857426 24 6 0 1.308897 6.770021 9.345537 25 6 0 0.949589 7.317669 10.667249 26 6 0 0.334599 6.521076 11.642163 27 6 0 -0.006433 7.050545 12.876463 28 6 0 0.270951 8.394689 13.152897 29 6 0 0.890082 9.199493 12.190652 30 6 0 1.225467 8.659656 10.957984 31 6 0 -0.079720 8.948484 14.433001 32 1 0 4.240122 5.626650 0.413489 33 1 0 6.002612 8.815470 2.436774 34 1 0 0.824413 6.471838 4.695401 35 1 0 -0.477013 10.448585 4.576558 36 1 0 3.686063 8.378492 6.689137 37 1 0 0.399338 4.753520 9.328260 38 1 0 0.125870 5.475463 11.443455 39 1 0 -0.481520 6.430907 13.628515 40 1 0 1.103165 10.239263 12.412118 41 1 0 1.704745 9.273120 10.204450 42 1 0 5.314127 8.155702 4.821081 43 1 0 5.575882 6.399891 4.964187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122083 0.000000 3 F 5.948762 5.275401 0.000000 4 O 2.827017 4.934059 4.195479 0.000000 5 H 3.702182 5.073083 4.277822 0.977931 0.000000 6 N 7.609702 7.033301 3.892792 4.849941 4.159660 7 N 5.593561 5.976930 3.879454 2.771673 1.973410 8 N 5.646100 6.184039 2.862961 2.969151 2.552048 9 N 2.567209 5.636031 5.387345 4.192603 5.145539 10 N 9.353633 11.747355 12.360910 11.736827 12.702563 11 C 6.846678 6.505634 4.324939 4.048404 3.204884 12 C 6.914543 6.812566 2.890986 4.276305 3.808558 13 C 4.691261 6.140982 2.742977 2.421536 2.515827 14 C 3.350535 4.912336 2.963058 1.379605 1.912135 15 C 3.671668 3.696574 2.422873 2.479937 2.917023 16 C 3.528532 2.338260 3.594810 2.807079 3.128770 17 C 4.628063 1.341141 3.982688 4.132824 4.346218 18 C 5.557229 2.407968 3.567730 5.048786 5.304163 19 C 5.759103 3.568192 2.346883 4.837983 5.071903 20 C 5.091414 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861960 3.276761 2.400160 3.206098 22 C 1.743937 5.000287 4.699221 2.898057 3.851237 23 C 1.714405 5.956627 7.080394 4.493684 5.400063 24 C 2.543601 6.139991 6.698582 4.927139 5.886536 25 C 3.989321 7.170762 7.764339 6.382785 7.345899 26 C 4.702002 8.073307 9.099624 7.342296 8.292091 27 C 6.078083 9.158631 10.152916 8.677732 9.634432 28 C 6.764621 9.436220 10.048103 9.152255 10.117569 29 C 6.301511 8.688706 8.864899 8.413097 9.369143 30 C 4.985031 7.536722 7.642626 7.028043 7.982732 31 C 8.198353 10.700396 11.314133 10.583363 11.548992 32 H 7.358982 6.765552 5.284482 4.628840 3.693244 33 H 7.415749 7.306741 2.672502 4.961341 4.648540 34 H 2.935004 2.589070 4.469955 2.438555 2.763216 35 H 6.161335 2.685847 4.499675 6.011725 6.319818 36 H 3.746356 5.606574 3.097207 3.329708 4.066619 37 H 2.445288 6.537966 8.108807 5.261946 6.110269 38 H 4.423423 8.101273 9.425838 7.190330 8.107824 39 H 6.776777 9.935826 11.167054 9.469457 10.413587 40 H 7.129247 9.155746 9.016886 9.036728 9.975718 41 H 4.920661 7.095854 6.719834 6.584379 7.511636 42 H 5.275675 6.510886 2.259382 3.356463 3.551138 43 H 4.719970 6.963449 3.799548 2.589453 2.717508 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187175 6.618919 6.142594 0.000000 10 N 15.688860 14.233522 13.667135 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818456 15.422434 12 C 1.321511 2.198775 1.341523 7.192206 14.598068 13 C 3.609480 2.431648 1.454621 4.895389 12.339119 14 C 4.488134 2.870346 2.438681 3.775506 11.377076 15 C 4.924397 3.711814 3.270462 3.608096 10.991667 16 C 5.565814 4.207816 4.201842 4.021674 11.134739 17 C 6.147554 5.150011 5.129402 4.815610 11.372480 18 C 6.398097 5.809569 5.488320 5.079276 11.233179 19 C 5.606494 5.273213 4.685762 5.041356 11.463899 20 C 4.703032 4.188576 3.472961 4.541475 11.511471 21 C 5.780633 4.331202 3.757640 2.409539 9.954887 22 C 7.087863 5.393827 5.042955 1.300279 8.874970 23 C 9.193830 7.252277 7.176968 2.307883 7.766438 24 C 9.304448 7.564460 7.249338 1.377683 6.863678 25 C 10.632732 8.976959 8.576169 2.459519 5.388706 26 C 11.809122 10.034566 9.738493 3.740808 4.831560 27 C 13.044711 11.337147 10.974276 4.879436 3.508943 28 C 13.219838 11.685832 11.179300 5.072689 2.596043 29 C 12.190239 10.801956 10.192239 4.226140 3.509796 30 C 10.861604 9.427689 8.851497 2.840420 4.833351 31 C 14.582149 13.094842 12.552075 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574501 16.182804 33 H 2.152160 3.226364 2.129240 7.332000 14.510175 34 H 5.894985 4.214722 4.477256 4.116566 11.220686 35 H 7.441414 6.893977 6.567401 5.477794 10.938684 36 H 6.024824 4.877571 4.033136 2.565621 9.716588 37 H 10.052833 8.029277 8.069305 3.351046 7.730372 38 H 11.846879 9.943956 9.783207 4.094973 5.635285 39 H 13.955643 12.176034 11.877801 5.845015 3.487529 40 H 12.512557 11.281420 10.571934 4.860835 3.489038 41 H 10.084616 8.801801 8.125688 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.942000 12.125122 43 H 4.147167 2.791327 2.085828 5.110500 12.428390 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621128 1.516426 0.000000 15 C 4.647897 4.124059 2.680293 1.557453 0.000000 16 C 5.049901 5.058950 3.892548 2.586947 1.483311 17 C 5.760088 5.748433 4.984268 3.820739 2.455871 18 C 6.313630 5.870155 5.296402 4.363824 2.818295 19 C 5.746428 4.919441 4.477553 3.860362 2.418094 20 C 4.810166 3.856823 3.151131 2.664017 1.473462 21 C 5.480396 4.792414 2.596564 1.471149 1.575847 22 C 6.615742 6.176486 3.879458 2.616818 2.673010 23 C 8.507633 8.405156 6.081002 4.784747 4.870116 24 C 8.801960 8.378536 6.031590 4.829488 4.729142 25 C 10.202447 9.648817 7.308527 6.184286 5.972961 26 C 11.285509 10.869171 8.485122 7.328253 7.194285 27 C 12.578946 12.061831 9.689622 8.579907 8.373448 28 C 12.890042 12.166689 9.868016 8.845867 8.517300 29 C 11.963990 11.098962 8.885347 7.933998 7.524285 30 C 10.598079 9.794280 7.557691 6.563155 6.189219 31 C 14.290098 13.506022 11.229972 10.244082 9.880311 32 H 1.080290 3.136233 4.463326 4.878589 5.415045 33 H 3.151653 1.080343 2.873780 4.066944 4.436007 34 H 5.147534 5.493073 4.171404 2.767514 2.225507 35 H 7.380559 6.918955 6.322497 5.350972 3.796151 36 H 5.950123 4.885925 2.759041 2.183465 2.210290 37 H 9.279430 9.328199 7.024295 5.724353 5.842019 38 H 11.210371 10.981401 8.581512 7.379706 7.365455 39 H 13.431308 13.001476 10.604275 9.474269 9.314085 40 H 12.396152 11.381492 9.273437 8.418412 7.926507 41 H 9.922802 8.983624 6.847465 5.938796 5.480179 42 H 4.144538 2.665385 1.087203 2.176637 2.904774 43 H 3.898659 3.169929 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730669 4.053870 3.626886 2.650190 22 C 3.092061 4.135612 4.650923 4.581428 3.877633 23 C 4.717873 5.570414 6.309122 6.613158 6.136977 24 C 4.832078 5.572783 6.002650 6.183069 5.778272 25 C 6.092410 6.659697 6.901198 7.105739 6.848076 26 C 7.170066 7.726103 8.081678 8.394956 8.155432 27 C 8.378321 8.831549 9.054258 9.368262 9.219847 28 C 8.653509 9.007879 9.004697 9.229033 9.165620 29 C 7.795555 8.123135 7.972063 8.082827 8.033419 30 C 6.481383 6.907556 6.852172 6.937588 6.791329 31 C 10.020860 10.304039 10.217770 10.446439 10.450525 32 H 5.575773 6.209399 6.889905 6.476489 5.649827 33 H 5.543318 6.148770 6.025338 4.906020 3.891004 34 H 1.082944 2.109770 3.401563 3.835099 3.432909 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385980 4.370387 3.695238 2.727876 37 H 5.536809 6.331528 7.160079 7.571321 7.140294 38 H 7.223323 7.854022 8.393015 8.769615 8.466630 39 H 9.243745 9.698626 9.993565 10.365011 10.216799 40 H 8.290508 8.529869 8.197585 8.226348 8.252817 41 H 5.926684 6.327107 6.120587 6.070895 5.926303 42 H 4.311576 5.250158 5.265751 4.247099 2.947456 43 H 4.673249 5.868685 6.282951 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401154 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127305 4.131972 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307774 7.332209 9.053347 9.469998 10.900768 33 H 5.003434 6.454745 8.788990 8.599176 9.773288 34 H 2.963984 3.065760 4.268607 4.684805 6.032749 35 H 4.862161 5.264427 6.676031 6.282075 6.995308 36 H 1.085500 2.131135 4.486129 3.910826 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951564 6.156442 5.896754 4.634855 3.406445 41 H 4.471000 3.733541 4.038675 2.675805 2.146679 42 H 2.751552 4.143831 6.478746 6.199409 7.343647 43 H 3.082652 4.110014 6.087923 6.127021 7.400662 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922090 13.243354 13.627505 12.754982 11.378649 33 H 11.051235 12.174181 12.159946 11.019237 9.770180 34 H 6.964183 8.243481 8.690967 7.976415 6.645851 35 H 8.124457 8.980898 8.850510 7.836046 6.842609 36 H 6.262170 7.326730 7.310502 6.225610 4.935244 37 H 2.912489 4.246259 5.282277 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602026 9.716939 9.742171 8.658652 7.391392 43 H 8.490058 9.705137 9.958739 9.056285 7.743271 31 32 33 34 35 31 C 0.000000 32 H 15.041354 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088215 5.542219 6.116188 0.000000 35 H 9.977856 7.926763 7.016501 4.185971 0.000000 36 H 8.629799 6.874837 4.862093 3.974840 5.106807 37 H 6.624621 9.746134 9.766714 4.959504 7.468629 38 H 4.587105 11.773278 11.261086 6.856891 8.499982 39 H 2.673357 14.056231 13.152383 9.028159 9.903518 40 H 2.673816 13.231924 11.204430 8.591793 7.996048 41 H 4.601124 10.751177 8.889201 6.242738 6.149386 42 H 11.050389 5.193887 2.567923 4.796741 6.233330 43 H 11.319876 4.805311 3.522065 4.759609 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611058 2.251674 0.000000 39 H 8.325671 4.699120 2.460951 0.000000 40 H 6.548766 6.332371 4.958548 4.300514 0.000000 41 H 4.133208 4.785246 4.295367 4.958039 2.483773 42 H 2.487943 7.486298 8.829356 10.683414 8.927333 43 H 3.234460 6.967946 8.516930 10.571833 9.498297 41 42 43 41 H 0.000000 42 H 6.577000 0.000000 43 H 7.120499 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267968 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5495556858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000055 -0.000030 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3335 3255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2117 1819. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000000247 -0.000000903 2 9 -0.000000505 0.000000590 0.000000360 3 9 -0.000000713 0.000001399 0.000000644 4 8 0.000000309 0.000000924 -0.000000894 5 1 0.000000064 0.000001356 -0.000000773 6 7 -0.000000431 0.000002875 -0.000000339 7 7 -0.000000230 0.000001701 -0.000000885 8 7 -0.000000310 0.000002017 -0.000000432 9 7 0.000000131 -0.000000584 0.000000060 10 7 0.000000507 -0.000003615 0.000000976 11 6 -0.000000155 0.000002680 -0.000000445 12 6 -0.000000366 0.000002233 -0.000000497 13 6 -0.000000309 0.000001378 -0.000000227 14 6 -0.000000178 0.000000718 -0.000000344 15 6 -0.000000275 0.000000932 0.000000257 16 6 -0.000000200 0.000000763 0.000000084 17 6 -0.000000089 0.000000340 0.000000589 18 6 -0.000000657 0.000000974 0.000000958 19 6 -0.000000596 0.000001096 0.000000958 20 6 -0.000000318 0.000000779 0.000000667 21 6 -0.000000057 0.000000413 -0.000000290 22 6 0.000000195 -0.000000231 -0.000000266 23 6 0.000000584 -0.000000882 -0.000000788 24 6 0.000000323 -0.000000998 -0.000000121 25 6 0.000000339 -0.000001560 -0.000000010 26 6 0.000000651 -0.000002095 -0.000000410 27 6 0.000000560 -0.000002580 0.000000092 28 6 0.000000432 -0.000002660 0.000000378 29 6 0.000000189 -0.000002091 0.000000697 30 6 0.000000108 -0.000001794 0.000000440 31 6 0.000000307 -0.000003190 0.000000759 32 1 -0.000000185 0.000002782 -0.000000845 33 1 -0.000000581 0.000002263 0.000000181 34 1 0.000000010 0.000000742 -0.000000343 35 1 -0.000000688 0.000000451 0.000001310 36 1 -0.000000164 0.000000290 0.000000190 37 1 0.000000664 -0.000001180 -0.000000907 38 1 0.000000763 -0.000002018 -0.000000595 39 1 0.000000780 -0.000002959 -0.000000183 40 1 0.000000024 -0.000002268 0.000001091 41 1 -0.000000004 -0.000001308 0.000000650 42 1 -0.000000314 0.000001313 -0.000000063 43 1 0.000000114 0.000001255 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000087 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -4.18D-11 DEPred=-6.11D-12 R= 6.85D+00 Trust test= 6.85D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.18866538D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12495 0.87505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 -0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05451 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 -0.00000 0.00000 2.74906 R29 2.53996 0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51499 0.00000 -0.00000 0.00000 -0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 -0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 -0.00000 0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 -0.00000 0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 R41 2.64567 0.00000 -0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 0.00000 -0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 -0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 -0.00000 0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 -0.00000 0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 -0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 0.00000 2.21650 A14 2.14188 -0.00000 -0.00000 0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 -0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 -0.00000 0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 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-0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.306190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606814 5.318283 7.278271 2 9 0 -1.117583 7.949359 3.829983 3 9 0 3.886697 9.618563 3.858116 4 8 0 3.104091 5.630775 4.900762 5 1 0 3.259501 5.388348 3.966190 6 7 0 5.281254 7.428703 0.957497 7 7 0 4.376842 6.028874 2.470988 8 7 0 4.959889 7.077846 3.090277 9 7 0 2.045523 7.545528 8.477221 10 7 0 -0.362050 9.394108 15.463727 11 6 0 4.592474 6.285994 1.193339 12 6 0 5.490410 7.901365 2.173735 13 6 0 4.932933 7.176721 4.541283 14 6 0 3.528683 6.933777 5.059557 15 6 0 2.414496 8.012839 4.918585 16 6 0 1.056032 7.523329 4.579221 17 6 0 0.112345 8.380432 4.146392 18 6 0 0.347006 9.811564 4.260657 19 6 0 1.636145 10.187594 4.203190 20 6 0 2.660897 9.352327 4.356314 21 6 0 3.059338 7.586276 6.291725 22 6 0 2.276060 6.926766 7.357082 23 6 0 0.975913 5.536122 8.857415 24 6 0 1.308877 6.770030 9.345533 25 6 0 0.949583 7.317671 10.667251 26 6 0 0.334618 6.521069 11.642174 27 6 0 -0.006400 7.050532 12.876480 28 6 0 0.270974 8.394678 13.152913 29 6 0 0.890080 9.199491 12.190661 30 6 0 1.225451 8.659660 10.957985 31 6 0 -0.079678 8.948465 14.433026 32 1 0 4.240170 5.626625 0.413505 33 1 0 6.002614 8.815471 2.436789 34 1 0 0.824404 6.471843 4.695383 35 1 0 -0.477022 10.448590 4.576509 36 1 0 3.686040 8.378501 6.689136 37 1 0 0.399292 4.753541 9.328245 38 1 0 0.125901 5.475453 11.443468 39 1 0 -0.481466 6.430886 13.628540 40 1 0 1.103157 10.239262 12.412126 41 1 0 1.704710 9.273131 10.204445 42 1 0 5.314114 8.155709 4.821093 43 1 0 5.575872 6.399899 4.964211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948759 5.275400 0.000000 4 O 2.827020 4.934058 4.195478 0.000000 5 H 3.702184 5.073085 4.277823 0.977930 0.000000 6 N 7.609702 7.033304 3.892797 4.849941 4.159659 7 N 5.593565 5.976941 3.879462 2.771674 1.973411 8 N 5.646102 6.184040 2.862963 2.969151 2.552047 9 N 2.567210 5.636057 5.387349 4.192602 5.145539 10 N 9.353633 11.747431 12.360924 11.736824 12.702563 11 C 6.846680 6.505645 4.324948 4.048404 3.204884 12 C 6.914544 6.812564 2.890987 4.276303 3.808556 13 C 4.691265 6.140981 2.742976 2.421536 2.515827 14 C 3.350536 4.912336 2.963057 1.379605 1.912135 15 C 3.671662 3.696574 2.422873 2.479938 2.917027 16 C 3.528521 2.338260 3.594810 2.807079 3.128774 17 C 4.628051 1.341141 3.982688 4.132824 4.346221 18 C 5.557219 2.407968 3.567730 5.048787 5.304166 19 C 5.759095 3.568192 2.346882 4.837983 5.071905 20 C 5.091408 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861961 3.276761 2.400160 3.206098 22 C 1.743937 5.000293 4.699221 2.898057 3.851238 23 C 1.714405 5.956636 7.080394 4.493685 5.400064 24 C 2.543601 6.140018 6.698585 4.927138 5.886537 25 C 3.989321 7.170805 7.764345 6.382783 7.345899 26 C 4.702002 8.073365 9.099631 7.342291 8.292088 27 C 6.078083 9.158697 10.152925 8.677727 9.634430 28 C 6.764621 9.436283 10.048114 9.152252 10.117569 29 C 6.301511 8.688755 8.864910 8.413097 9.369145 30 C 4.985031 7.536760 7.642635 7.028043 7.982734 31 C 8.198353 10.700466 11.314145 10.583360 11.548992 32 H 7.358985 6.765570 5.284492 4.628841 3.693245 33 H 7.415748 7.306732 2.672495 4.961339 4.648538 34 H 2.934992 2.589069 4.469955 2.438555 2.763220 35 H 6.161326 2.685847 4.499675 6.011726 6.319821 36 H 3.746357 5.606577 3.097207 3.329707 4.066619 37 H 2.445289 6.537970 8.108806 5.261947 6.110271 38 H 4.423423 8.101334 9.425842 7.190323 8.107819 39 H 6.776777 9.935900 11.167063 9.469451 10.413584 40 H 7.129247 9.155791 9.016898 9.036730 9.975722 41 H 4.920660 7.095877 6.719842 6.584382 7.511641 42 H 5.275678 6.510883 2.259378 3.356462 3.551138 43 H 4.719978 6.963450 3.799547 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618921 6.142591 0.000000 10 N 15.688863 14.233522 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422440 12 C 1.321511 2.198775 1.341523 7.192204 14.598063 13 C 3.609480 2.431647 1.454621 4.895382 12.339102 14 C 4.488135 2.870350 2.438682 3.775505 11.377073 15 C 4.924402 3.711825 3.270466 3.608104 10.991685 16 C 5.565819 4.207828 4.201845 4.021690 11.134776 17 C 6.147558 5.150023 5.129405 4.815633 11.372539 18 C 6.398101 5.809581 5.488323 5.079301 11.233246 19 C 5.606499 5.273224 4.685764 5.041374 11.463948 20 C 4.703037 4.188587 3.472964 4.541485 11.511498 21 C 5.780634 4.331206 3.757641 2.409539 9.954887 22 C 7.087864 5.393830 5.042954 1.300279 8.874970 23 C 9.193831 7.252280 7.176967 2.307883 7.766438 24 C 9.304450 7.564462 7.249336 1.377683 6.863678 25 C 10.632734 8.976961 8.576165 2.459519 5.388706 26 C 11.809121 10.034564 9.738484 3.740807 4.831560 27 C 13.044710 11.337145 10.974268 4.879435 3.508943 28 C 13.219841 11.685833 11.179294 5.072689 2.596043 29 C 12.190245 10.801960 10.192237 4.226141 3.509796 30 C 10.861609 9.427694 8.851497 2.840422 4.833351 31 C 14.582152 13.094843 12.552068 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182817 33 H 2.152160 3.226364 2.129239 7.331994 14.510164 34 H 5.894988 4.214732 4.477258 4.116580 11.220719 35 H 7.441418 6.893990 6.567404 5.477824 10.938769 36 H 6.024825 4.877574 4.033136 2.565617 9.716581 37 H 10.052834 8.029281 8.069305 3.351046 7.730372 38 H 11.846875 9.943951 9.783195 4.094970 5.635285 39 H 13.955641 12.176031 11.877789 5.845013 3.487529 40 H 12.512564 11.281427 10.571935 4.860837 3.489038 41 H 10.084624 8.801809 8.125691 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125103 43 H 4.147167 2.791324 2.085828 5.110486 12.428357 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621127 1.516426 0.000000 15 C 4.647907 4.124060 2.680294 1.557454 0.000000 16 C 5.049912 5.058950 3.892548 2.586947 1.483311 17 C 5.760100 5.748431 4.984268 3.820739 2.455871 18 C 6.313642 5.870154 5.296402 4.363825 2.818296 19 C 5.746440 4.919440 4.477552 3.860362 2.418094 20 C 4.810176 3.856823 3.151130 2.664018 1.473461 21 C 5.480399 4.792414 2.596563 1.471149 1.575846 22 C 6.615745 6.176485 3.879455 2.616818 2.673011 23 C 8.507636 8.405155 6.081001 4.784747 4.870117 24 C 8.801964 8.378533 6.031584 4.829487 4.729148 25 C 10.202451 9.648814 7.308517 6.184284 5.972972 26 C 11.285510 10.869164 8.485107 7.328249 7.194298 27 C 12.578948 12.061824 9.689605 8.579903 8.373463 28 C 12.890047 12.166685 9.868002 8.845865 8.517315 29 C 11.963998 11.098962 8.885338 7.933998 7.524299 30 C 10.598087 9.794281 7.557685 6.563156 6.189230 31 C 14.290103 13.506018 11.229957 10.244080 9.880329 32 H 1.080290 3.136232 4.463325 4.878592 5.415058 33 H 3.151653 1.080343 2.873780 4.066942 4.436002 34 H 5.147543 5.493073 4.171404 2.767514 2.225507 35 H 7.380571 6.918954 6.322497 5.350974 3.796152 36 H 5.950125 4.885924 2.759038 2.183465 2.210290 37 H 9.279433 9.328198 7.024294 5.724353 5.842019 38 H 11.210369 10.981391 8.581493 7.379699 7.365467 39 H 13.431309 13.001467 10.604255 9.474263 9.314102 40 H 12.396162 11.381494 9.273430 8.418413 7.926521 41 H 9.922812 8.983628 6.847464 5.938799 5.480187 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898656 3.169930 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730671 4.053873 3.626887 2.650190 22 C 3.092065 4.135618 4.650931 4.581433 3.877635 23 C 4.717876 5.570421 6.309130 6.613162 6.136978 24 C 4.832093 5.572805 6.002674 6.183086 5.778281 25 C 6.092433 6.659732 6.901235 7.105766 6.848091 26 C 7.170095 7.726149 8.081726 8.394990 8.155449 27 C 8.378354 8.831601 9.054314 9.368302 9.219869 28 C 8.653541 9.007929 9.004753 9.229073 9.165642 29 C 7.795580 8.123176 7.972109 8.082861 8.033439 30 C 6.481403 6.907588 6.852208 6.937616 6.791344 31 C 10.020894 10.304095 10.217832 10.446484 10.450550 32 H 5.575788 6.209416 6.889922 6.476504 5.649841 33 H 5.543313 6.148762 6.025329 4.906011 3.890998 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385983 4.370392 3.695242 2.727877 37 H 5.536810 6.331531 7.160083 7.571323 7.140294 38 H 7.223353 7.854069 8.393064 8.769649 8.466647 39 H 9.243782 9.698683 9.993627 10.365054 10.216821 40 H 8.290532 8.529907 8.197630 8.226383 8.252837 41 H 5.926697 6.327128 6.120612 6.070915 5.926315 42 H 4.311574 5.250155 5.265748 4.247096 2.947453 43 H 4.673249 5.868685 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332214 9.053352 9.470005 10.900776 33 H 5.003431 6.454741 8.788986 8.599171 9.773281 34 H 2.963984 3.065763 4.268611 4.684819 6.032769 35 H 4.862164 5.264436 6.676040 6.282104 6.995355 36 H 1.085500 2.131134 4.486128 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292939 4.840252 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478743 6.199402 7.343636 43 H 3.082649 4.110010 6.087920 6.127008 7.400643 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243362 13.627515 12.754994 11.378660 33 H 11.051224 12.174170 12.159937 11.019232 9.770176 34 H 6.964210 8.243511 8.690995 7.976438 6.645869 35 H 8.124518 8.980969 8.850580 7.836103 6.842654 36 H 6.262162 7.326721 7.310496 6.225607 4.935243 37 H 2.912491 4.246260 5.282276 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602009 9.716921 9.742155 8.658642 7.391385 43 H 8.490030 9.705107 9.958711 9.056265 7.743256 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450712 4.167569 0.000000 34 H 10.088246 5.542232 6.116183 0.000000 35 H 9.977935 7.926781 7.016492 4.185971 0.000000 36 H 8.629793 6.874841 4.862089 3.974840 5.106813 37 H 6.624620 9.746138 9.766711 4.959506 7.468635 38 H 4.587105 11.773281 11.261071 6.856920 8.500043 39 H 2.673357 14.056238 13.152369 9.028193 9.903596 40 H 2.673816 13.231938 11.204428 8.591814 7.996103 41 H 4.601125 10.751190 8.889202 6.242750 6.149416 42 H 11.050371 5.193887 2.567922 4.796739 6.233328 43 H 11.319845 4.805307 3.522067 4.759611 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611048 2.251681 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548765 6.332368 4.958548 4.300514 0.000000 41 H 4.133210 4.785242 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829336 10.683392 8.927325 43 H 3.234455 6.967946 8.516898 10.571797 9.498280 41 42 43 41 H 0.000000 42 H 6.576998 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267954 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485215661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000046 0.000027 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2933 1775. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1935 1849. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000396 -0.000000216 -0.000000791 2 9 -0.000000279 0.000000643 0.000000441 3 9 -0.000000603 0.000001414 0.000000616 4 8 0.000000142 0.000000860 -0.000000798 5 1 0.000000090 0.000001303 -0.000000931 6 7 -0.000000481 0.000002752 -0.000000369 7 7 -0.000000102 0.000002081 -0.000000723 8 7 -0.000000267 0.000001827 -0.000000478 9 7 0.000000144 -0.000000585 -0.000000073 10 7 0.000000408 -0.000003619 0.000000859 11 6 -0.000000273 0.000002570 -0.000000671 12 6 -0.000000453 0.000002267 -0.000000132 13 6 -0.000000104 0.000001313 -0.000000422 14 6 -0.000000043 0.000000966 -0.000000338 15 6 -0.000000194 0.000000784 0.000000084 16 6 -0.000000208 0.000000721 0.000000031 17 6 -0.000000416 0.000000724 0.000000440 18 6 -0.000000577 0.000000698 0.000001022 19 6 -0.000000632 0.000000921 0.000001041 20 6 -0.000000509 0.000001036 0.000000606 21 6 -0.000000079 0.000000373 -0.000000001 22 6 0.000000183 -0.000000150 -0.000000241 23 6 0.000000506 -0.000000964 -0.000000667 24 6 0.000000326 -0.000001072 -0.000000249 25 6 0.000000370 -0.000001603 0.000000010 26 6 0.000000546 -0.000002100 -0.000000224 27 6 0.000000573 -0.000002633 -0.000000036 28 6 0.000000388 -0.000002679 0.000000436 29 6 0.000000209 -0.000002160 0.000000682 30 6 0.000000202 -0.000001645 0.000000473 31 6 0.000000417 -0.000003155 0.000000808 32 1 -0.000000241 0.000002774 -0.000000919 33 1 -0.000000552 0.000002303 0.000000136 34 1 -0.000000006 0.000000588 -0.000000310 35 1 -0.000000646 0.000000446 0.000001308 36 1 -0.000000161 0.000000336 0.000000158 37 1 0.000000661 -0.000001189 -0.000000917 38 1 0.000000716 -0.000002023 -0.000000629 39 1 0.000000738 -0.000002948 -0.000000217 40 1 0.000000045 -0.000002229 0.000001090 41 1 0.000000015 -0.000001320 0.000000679 42 1 -0.000000266 0.000001294 -0.000000045 43 1 0.000000016 0.000001298 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000027 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.18D-12 DEPred=-3.31D-11 R=-9.63D-02 Trust test=-9.63D-02 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.77845857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69170 0.30830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 0.00000 2.86563 R19 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 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D109 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.849507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606826 5.318279 7.278274 2 9 0 -1.117588 7.949364 3.830008 3 9 0 3.886692 9.618560 3.858105 4 8 0 3.104094 5.630773 4.900760 5 1 0 3.259500 5.388348 3.966187 6 7 0 5.281255 7.428701 0.957492 7 7 0 4.376837 6.028877 2.470984 8 7 0 4.959888 7.077846 3.090272 9 7 0 2.045527 7.545526 8.477220 10 7 0 -0.362068 9.394115 15.463717 11 6 0 4.592469 6.285995 1.193334 12 6 0 5.490413 7.901362 2.173730 13 6 0 4.932934 7.176722 4.541278 14 6 0 3.528686 6.933776 5.059554 15 6 0 2.414498 8.012837 4.918585 16 6 0 1.056032 7.523328 4.579227 17 6 0 0.112342 8.380434 4.146410 18 6 0 0.347006 9.811566 4.260680 19 6 0 1.636144 10.187594 4.203204 20 6 0 2.660896 9.352326 4.356315 21 6 0 3.059344 7.586274 6.291724 22 6 0 2.276067 6.926763 7.357082 23 6 0 0.975924 5.536118 8.857417 24 6 0 1.308883 6.770028 9.345533 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334614 6.521071 11.642170 27 6 0 -0.006408 7.050535 12.876474 28 6 0 0.270967 8.394681 13.152907 29 6 0 0.890078 9.199492 12.190656 30 6 0 1.225454 8.659660 10.957983 31 6 0 -0.079691 8.948470 14.433018 32 1 0 4.240163 5.626627 0.413500 33 1 0 6.002622 8.815465 2.436784 34 1 0 0.824405 6.471842 4.695386 35 1 0 -0.477019 10.448591 4.576543 36 1 0 3.686045 8.378500 6.689135 37 1 0 0.399305 4.753535 9.328248 38 1 0 0.125896 5.475455 11.443464 39 1 0 -0.481479 6.430890 13.628532 40 1 0 1.103155 10.239263 12.412121 41 1 0 1.704716 9.273130 10.204444 42 1 0 5.314114 8.155710 4.821087 43 1 0 5.575875 6.399901 4.964205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702183 5.073090 4.277820 0.977930 0.000000 6 N 7.609704 7.033323 3.892795 4.849942 4.159661 7 N 5.593563 5.976949 3.879456 2.771674 1.973411 8 N 5.646102 6.184049 2.862961 2.969152 2.552048 9 N 2.567209 5.636041 5.387354 4.192602 5.145539 10 N 9.353634 11.747395 12.360928 11.736825 12.702563 11 C 6.846680 6.505659 4.324941 4.048405 3.204885 12 C 6.914545 6.812579 2.890989 4.276305 3.808558 13 C 4.691263 6.140985 2.742977 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671663 3.696574 2.422874 2.479937 2.917025 16 C 3.528522 2.338260 3.594808 2.807081 3.128774 17 C 4.628050 1.341141 3.982686 4.132827 4.346224 18 C 5.557216 2.407968 3.567730 5.048789 5.304168 19 C 5.759093 3.568192 2.346883 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000286 4.699226 2.898057 3.851237 23 C 1.714405 5.956625 7.080397 4.493684 5.400063 24 C 2.543601 6.140000 6.698589 4.927138 5.886536 25 C 3.989321 7.170781 7.764350 6.382783 7.345898 26 C 4.702002 8.073337 9.099635 7.342292 8.292088 27 C 6.078083 9.158666 10.152929 8.677728 9.634430 28 C 6.764621 9.436251 10.048119 9.152253 10.117569 29 C 6.301511 8.688727 8.864915 8.413097 9.369144 30 C 4.985031 7.536736 7.642640 7.028043 7.982733 31 C 8.198353 10.700432 11.314150 10.583361 11.548992 32 H 7.358985 6.765584 5.284485 4.628841 3.693245 33 H 7.415751 7.306750 2.672504 4.961341 4.648540 34 H 2.934996 2.589070 4.469952 2.438557 2.763219 35 H 6.161320 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606572 3.097214 3.329707 4.066619 37 H 2.445288 6.537960 8.108810 5.261946 6.110270 38 H 4.423423 8.101307 9.425846 7.190324 8.107819 39 H 6.776777 9.935868 11.167067 9.469452 10.413584 40 H 7.129247 9.155763 9.016903 9.036730 9.975721 41 H 4.920661 7.095857 6.719848 6.584382 7.511639 42 H 5.275677 6.510884 2.259381 3.356463 3.551138 43 H 4.719975 6.963453 3.799549 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618920 6.142592 0.000000 10 N 15.688866 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895383 12.339106 14 C 4.488137 2.870349 2.438682 3.775505 11.377075 15 C 4.924406 3.711822 3.270466 3.608102 10.991681 16 C 5.565827 4.207828 4.201849 4.021684 11.134763 17 C 6.147574 5.150028 5.129412 4.815619 11.372512 18 C 6.398118 5.809586 5.488330 5.079283 11.233213 19 C 5.606512 5.273226 4.685769 5.041362 11.463926 20 C 4.703043 4.188584 3.472965 4.541482 11.511491 21 C 5.780637 4.331205 3.757641 2.409539 9.954888 22 C 7.087867 5.393829 5.042955 1.300279 8.874971 23 C 9.193833 7.252279 7.176967 2.307883 7.766438 24 C 9.304452 7.564461 7.249337 1.377683 6.863679 25 C 10.632736 8.976960 8.576166 2.459519 5.388707 26 C 11.809124 10.034564 9.738487 3.740807 4.831560 27 C 13.044713 11.337145 10.974270 4.879436 3.508943 28 C 13.219844 11.685833 11.179297 5.072689 2.596043 29 C 12.190247 10.801959 10.192239 4.226141 3.509797 30 C 10.861612 9.427693 8.851498 2.840422 4.833351 31 C 14.582155 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182815 33 H 2.152160 3.226364 2.129239 7.331999 14.510172 34 H 5.894993 4.214731 4.477260 4.116577 11.220710 35 H 7.441437 6.893995 6.567410 5.477801 10.938724 36 H 6.024827 4.877573 4.033136 2.565618 9.716583 37 H 10.052836 8.029279 8.069305 3.351046 7.730372 38 H 11.846878 9.943952 9.783198 4.094970 5.635285 39 H 13.955644 12.176031 11.877793 5.845014 3.487529 40 H 12.512567 11.281426 10.571936 4.860836 3.489038 41 H 10.084626 8.801807 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125108 43 H 4.147166 2.791327 2.085828 5.110488 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647907 4.124065 2.680293 1.557453 0.000000 16 C 5.049916 5.058958 3.892550 2.586948 1.483311 17 C 5.760110 5.748445 4.984270 3.820740 2.455871 18 C 6.313654 5.870169 5.296403 4.363824 2.818296 19 C 5.746447 4.919453 4.477552 3.860361 2.418093 20 C 4.810177 3.856830 3.151130 2.664017 1.473462 21 C 5.480400 4.792417 2.596563 1.471149 1.575846 22 C 6.615745 6.176488 3.879455 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801964 8.378536 6.031585 4.829488 4.729147 25 C 10.202451 9.648818 7.308520 6.184284 5.972969 26 C 11.285511 10.869168 8.485110 7.328250 7.194295 27 C 12.578949 12.061828 9.689609 8.579905 8.373459 28 C 12.890047 12.166689 9.868005 8.845866 8.517311 29 C 11.963998 11.098966 8.885340 7.933999 7.524295 30 C 10.598087 9.794284 7.557686 6.563156 6.189227 31 C 14.290104 13.506022 11.229961 10.244081 9.880325 32 H 1.080290 3.136232 4.463325 4.878592 5.415057 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147544 5.493078 4.171405 2.767514 2.225507 35 H 7.380584 6.918969 6.322497 5.350971 3.796151 36 H 5.950126 4.885927 2.759038 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842018 38 H 11.210370 10.981395 8.581497 7.379700 7.365463 39 H 13.431310 13.001472 10.604259 9.474265 9.314097 40 H 12.396162 11.381497 9.273432 8.418414 7.926517 41 H 9.922811 8.983631 6.847464 5.938799 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092063 4.135611 4.650921 4.581427 3.877635 23 C 4.717873 5.570412 6.309119 6.613155 6.136978 24 C 4.832087 5.572790 6.002657 6.183074 5.778278 25 C 6.092424 6.659713 6.901213 7.105751 6.848087 26 C 7.170085 7.726127 8.081702 8.394974 8.155444 27 C 8.378342 8.831577 9.054286 9.368284 9.219863 28 C 8.653529 9.007905 9.004723 9.229054 9.165636 29 C 7.795570 8.123153 7.972081 8.082843 8.033434 30 C 6.481394 6.907569 6.852184 6.937600 6.791340 31 C 10.020882 10.304069 10.217801 10.446464 10.450543 32 H 5.575791 6.209426 6.889933 6.476511 5.649841 33 H 5.543323 6.148778 6.025347 4.906028 3.891009 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695236 2.727877 37 H 5.536808 6.331523 7.160073 7.571317 7.140293 38 H 7.223343 7.854048 8.393040 8.769633 8.466642 39 H 9.243769 9.698658 9.993598 10.365035 10.216815 40 H 8.290522 8.529884 8.197602 8.226364 8.252832 41 H 5.926690 6.327111 6.120590 6.070900 5.926311 42 H 4.311573 5.250155 5.265746 4.247093 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332214 9.053352 9.470004 10.900775 33 H 5.003435 6.454746 8.788990 8.599175 9.773286 34 H 2.963985 3.065763 4.268611 4.684816 6.032764 35 H 4.862156 5.264423 6.676025 6.282080 6.995324 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082648 4.110009 6.087920 6.127010 7.400647 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922095 13.243361 13.627514 12.754992 11.378659 33 H 11.051230 12.174176 12.159944 11.019238 9.770181 34 H 6.964203 8.243503 8.690988 7.976432 6.645864 35 H 8.124484 8.980931 8.850539 7.836065 6.842621 36 H 6.262163 7.326724 7.310498 6.225608 4.935243 37 H 2.912490 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602014 9.716925 9.742160 8.658645 7.391387 43 H 8.490036 9.705113 9.958717 9.056269 7.743258 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088238 5.542232 6.116190 0.000000 35 H 9.977892 7.926794 7.016510 4.185971 0.000000 36 H 8.629795 6.874841 4.862093 3.974841 5.106802 37 H 6.624620 9.746138 9.766714 4.959506 7.468621 38 H 4.587105 11.773281 11.261077 6.856913 8.500011 39 H 2.673357 14.056237 13.152376 9.028184 9.903557 40 H 2.673816 13.231936 11.204434 8.591808 7.996065 41 H 4.601125 10.751188 8.889207 6.242746 6.149386 42 H 11.050376 5.193886 2.567922 4.796739 6.233324 43 H 11.319852 4.805309 3.522062 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325664 4.699122 2.460952 0.000000 40 H 6.548766 6.332369 4.958548 4.300514 0.000000 41 H 4.133210 4.785243 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829340 10.683398 8.927327 43 H 3.234454 6.967945 8.516905 10.571805 9.498283 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120493 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487575495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000010 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2103 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000000254 -0.000000807 2 9 -0.000000280 0.000000626 0.000000397 3 9 -0.000000536 0.000001433 0.000000628 4 8 0.000000141 0.000000921 -0.000000822 5 1 0.000000115 0.000001272 -0.000000917 6 7 -0.000000495 0.000002755 -0.000000340 7 7 -0.000000078 0.000002045 -0.000000778 8 7 -0.000000227 0.000001883 -0.000000417 9 7 0.000000150 -0.000000605 0.000000052 10 7 0.000000447 -0.000003618 0.000000926 11 6 -0.000000275 0.000002490 -0.000000695 12 6 -0.000000484 0.000002324 -0.000000122 13 6 -0.000000125 0.000001336 -0.000000423 14 6 0.000000003 0.000000869 -0.000000380 15 6 -0.000000228 0.000000797 0.000000187 16 6 -0.000000208 0.000000685 0.000000099 17 6 -0.000000408 0.000000767 0.000000464 18 6 -0.000000524 0.000000698 0.000000954 19 6 -0.000000694 0.000000872 0.000001011 20 6 -0.000000544 0.000001117 0.000000641 21 6 -0.000000051 0.000000382 -0.000000130 22 6 0.000000098 -0.000000156 -0.000000236 23 6 0.000000480 -0.000000903 -0.000000686 24 6 0.000000356 -0.000001058 -0.000000266 25 6 0.000000359 -0.000001606 -0.000000014 26 6 0.000000561 -0.000002075 -0.000000224 27 6 0.000000616 -0.000002483 0.000000021 28 6 0.000000391 -0.000002626 0.000000527 29 6 0.000000138 -0.000002251 0.000000798 30 6 0.000000156 -0.000001656 0.000000494 31 6 0.000000446 -0.000003264 0.000000508 32 1 -0.000000236 0.000002771 -0.000000923 33 1 -0.000000587 0.000002311 0.000000138 34 1 -0.000000016 0.000000592 -0.000000294 35 1 -0.000000655 0.000000446 0.000001271 36 1 -0.000000132 0.000000336 0.000000177 37 1 0.000000664 -0.000001187 -0.000000922 38 1 0.000000727 -0.000002038 -0.000000627 39 1 0.000000769 -0.000002949 -0.000000228 40 1 0.000000038 -0.000002255 0.000001073 41 1 0.000000005 -0.000001312 0.000000658 42 1 -0.000000271 0.000001293 -0.000000049 43 1 0.000000019 0.000001275 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000031 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 8.19D-12 DEPred=-4.85D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.99417497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51515 0.48485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 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0.00000 -0.00104 D109 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.158697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606822 5.318280 7.278274 2 9 0 -1.117583 7.949358 3.829991 3 9 0 3.886696 9.618563 3.858116 4 8 0 3.104093 5.630774 4.900762 5 1 0 3.259502 5.388348 3.966189 6 7 0 5.281249 7.428705 0.957494 7 7 0 4.376839 6.028876 2.470986 8 7 0 4.959888 7.077847 3.090274 9 7 0 2.045526 7.545527 8.477222 10 7 0 -0.362060 9.394112 15.463722 11 6 0 4.592468 6.285996 1.193337 12 6 0 5.490407 7.901366 2.173732 13 6 0 4.932934 7.176721 4.541280 14 6 0 3.528685 6.933776 5.059556 15 6 0 2.414498 8.012838 4.918586 16 6 0 1.056034 7.523328 4.579224 17 6 0 0.112345 8.380431 4.146398 18 6 0 0.347007 9.811563 4.260664 19 6 0 1.636145 10.187594 4.203195 20 6 0 2.660897 9.352326 4.356316 21 6 0 3.059342 7.586275 6.291725 22 6 0 2.276065 6.926764 7.357083 23 6 0 0.975919 5.536119 8.857417 24 6 0 1.308880 6.770028 9.345534 25 6 0 0.949584 7.317670 10.667251 26 6 0 0.334613 6.521071 11.642171 27 6 0 -0.006407 7.050535 12.876477 28 6 0 0.270970 8.394680 13.152911 29 6 0 0.890082 9.199491 12.190660 30 6 0 1.225455 8.659659 10.957986 31 6 0 -0.079685 8.948468 14.433022 32 1 0 4.240163 5.626628 0.413502 33 1 0 6.002613 8.815471 2.436786 34 1 0 0.824406 6.471842 4.695385 35 1 0 -0.477021 10.448589 4.576519 36 1 0 3.686043 8.378500 6.689136 37 1 0 0.399300 4.753537 9.328248 38 1 0 0.125893 5.475456 11.443465 39 1 0 -0.481478 6.430890 13.628534 40 1 0 1.103160 10.239261 12.412126 41 1 0 1.704719 9.273129 10.204447 42 1 0 5.314116 8.155708 4.821091 43 1 0 5.575874 6.399898 4.964207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948759 5.275400 0.000000 4 O 2.827019 4.934059 4.195478 0.000000 5 H 3.702184 5.073085 4.277823 0.977930 0.000000 6 N 7.609702 7.033304 3.892796 4.849941 4.159659 7 N 5.593564 5.976940 3.879461 2.771674 1.973411 8 N 5.646102 6.184041 2.862963 2.969151 2.552047 9 N 2.567209 5.636052 5.387348 4.192602 5.145539 10 N 9.353633 11.747417 12.360922 11.736825 12.702563 11 C 6.846679 6.505644 4.324946 4.048404 3.204884 12 C 6.914543 6.812564 2.890986 4.276304 3.808556 13 C 4.691264 6.140982 2.742976 2.421536 2.515827 14 C 3.350536 4.912336 2.963058 1.379605 1.912135 15 C 3.671663 3.696574 2.422873 2.479938 2.917026 16 C 3.528523 2.338260 3.594810 2.807079 3.128773 17 C 4.628053 1.341141 3.982688 4.132824 4.346221 18 C 5.557220 2.407968 3.567730 5.048787 5.304166 19 C 5.759096 3.568192 2.346882 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861961 3.276761 2.400160 3.206098 22 C 1.743937 5.000292 4.699222 2.898057 3.851238 23 C 1.714405 5.956634 7.080394 4.493685 5.400064 24 C 2.543601 6.140013 6.698585 4.927138 5.886536 25 C 3.989321 7.170797 7.764344 6.382783 7.345899 26 C 4.702002 8.073354 9.099630 7.342292 8.292089 27 C 6.078083 9.158685 10.152923 8.677728 9.634430 28 C 6.764621 9.436272 10.048113 9.152252 10.117569 29 C 6.301511 8.688747 8.864909 8.413097 9.369145 30 C 4.985031 7.536754 7.642634 7.028043 7.982734 31 C 8.198353 10.700454 11.314143 10.583361 11.548992 32 H 7.358984 6.765568 5.284491 4.628841 3.693245 33 H 7.415748 7.306734 2.672496 4.961339 4.648538 34 H 2.934995 2.589069 4.469955 2.438555 2.763219 35 H 6.161326 2.685847 4.499675 6.011726 6.319821 36 H 3.746357 5.606576 3.097207 3.329707 4.066619 37 H 2.445288 6.537969 8.108807 5.261946 6.110271 38 H 4.423423 8.101321 9.425842 7.190324 8.107819 39 H 6.776777 9.935886 11.167062 9.469452 10.413584 40 H 7.129247 9.155784 9.016896 9.036729 9.975721 41 H 4.920661 7.095875 6.719841 6.584381 7.511640 42 H 5.275678 6.510884 2.259378 3.356463 3.551138 43 H 4.719977 6.963450 3.799547 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618921 6.142592 0.000000 10 N 15.688862 14.233522 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422439 12 C 1.321511 2.198775 1.341523 7.192205 14.598064 13 C 3.609480 2.431647 1.454621 4.895383 12.339105 14 C 4.488134 2.870349 2.438682 3.775505 11.377074 15 C 4.924401 3.711824 3.270465 3.608103 10.991682 16 C 5.565818 4.207826 4.201845 4.021688 11.134770 17 C 6.147557 5.150022 5.129405 4.815629 11.372529 18 C 6.398101 5.809580 5.488323 5.079296 11.233233 19 C 5.606498 5.273223 4.685764 5.041370 11.463939 20 C 4.703036 4.188585 3.472963 4.541483 11.511493 21 C 5.780634 4.331205 3.757641 2.409539 9.954887 22 C 7.087864 5.393830 5.042954 1.300279 8.874970 23 C 9.193831 7.252280 7.176967 2.307883 7.766438 24 C 9.304449 7.564462 7.249336 1.377683 6.863678 25 C 10.632733 8.976960 8.576166 2.459519 5.388706 26 C 11.809121 10.034564 9.738486 3.740807 4.831560 27 C 13.044710 11.337146 10.974269 4.879436 3.508943 28 C 13.219841 11.685833 11.179295 5.072689 2.596043 29 C 12.190244 10.801959 10.192238 4.226141 3.509796 30 C 10.861609 9.427693 8.851497 2.840422 4.833351 31 C 14.582152 13.094843 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182815 33 H 2.152160 3.226364 2.129239 7.331995 14.510166 34 H 5.894987 4.214730 4.477257 4.116579 11.220714 35 H 7.441418 6.893989 6.567404 5.477818 10.938753 36 H 6.024825 4.877573 4.033136 2.565617 9.716582 37 H 10.052834 8.029280 8.069305 3.351046 7.730372 38 H 11.846875 9.943952 9.783197 4.094970 5.635285 39 H 13.955641 12.176031 11.877792 5.845014 3.487529 40 H 12.512563 11.281426 10.571934 4.860836 3.489038 41 H 10.084622 8.801808 8.125690 2.466590 5.652095 42 H 3.931539 3.305283 2.069538 4.941993 12.125106 43 H 4.147167 2.791324 2.085828 5.110489 12.428362 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621127 1.516426 0.000000 15 C 4.647905 4.124059 2.680294 1.557454 0.000000 16 C 5.049910 5.058950 3.892549 2.586947 1.483311 17 C 5.760098 5.748432 4.984268 3.820739 2.455871 18 C 6.313641 5.870154 5.296402 4.363825 2.818296 19 C 5.746439 4.919441 4.477552 3.860362 2.418094 20 C 4.810175 3.856823 3.151130 2.664018 1.473461 21 C 5.480398 4.792414 2.596563 1.471149 1.575846 22 C 6.615744 6.176485 3.879456 2.616818 2.673011 23 C 8.507635 8.405155 6.081001 4.784747 4.870116 24 C 8.801963 8.378534 6.031585 4.829487 4.729147 25 C 10.202450 9.648815 7.308519 6.184284 5.972970 26 C 11.285510 10.869166 8.485110 7.328250 7.194296 27 C 12.578948 12.061825 9.689609 8.579904 8.373460 28 C 12.890046 12.166686 9.868004 8.845865 8.517313 29 C 11.963997 11.098962 8.885339 7.933998 7.524297 30 C 10.598085 9.794280 7.557685 6.563155 6.189228 31 C 14.290103 13.506018 11.229959 10.244080 9.880326 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873780 4.066942 4.436002 34 H 5.147541 5.493072 4.171404 2.767514 2.225507 35 H 7.380570 6.918954 6.322497 5.350973 3.796152 36 H 5.950125 4.885924 2.759039 2.183465 2.210290 37 H 9.279432 9.328198 7.024294 5.724353 5.842019 38 H 11.210370 10.981393 8.581497 7.379700 7.365464 39 H 13.431309 13.001469 10.604259 9.474264 9.314099 40 H 12.396160 11.381493 9.273431 8.418413 7.926519 41 H 9.922810 8.983627 6.847464 5.938798 5.480187 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898656 3.169930 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730670 4.053872 3.626887 2.650190 22 C 3.092065 4.135617 4.650929 4.581432 3.877635 23 C 4.717875 5.570419 6.309127 6.613161 6.136978 24 C 4.832091 5.572800 6.002669 6.183082 5.778279 25 C 6.092429 6.659726 6.901228 7.105761 6.848088 26 C 7.170090 7.726140 8.081716 8.394983 8.155446 27 C 8.378348 8.831591 9.054303 9.368294 9.219865 28 C 8.653536 9.007920 9.004742 9.229065 9.165638 29 C 7.795577 8.123169 7.972101 8.082855 8.033436 30 C 6.481401 6.907583 6.852202 6.937611 6.791342 31 C 10.020889 10.304085 10.217820 10.446476 10.450545 32 H 5.575785 6.209414 6.889920 6.476503 5.649839 33 H 5.543313 6.148763 6.025331 4.906013 3.890999 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385982 4.370390 3.695241 2.727877 37 H 5.536810 6.331530 7.160081 7.571322 7.140293 38 H 7.223347 7.854059 8.393053 8.769641 8.466644 39 H 9.243775 9.698672 9.993614 10.365045 10.216817 40 H 8.290529 8.529901 8.197622 8.226377 8.252834 41 H 5.926696 6.327125 6.120608 6.070912 5.926313 42 H 4.311574 5.250155 5.265748 4.247096 2.947453 43 H 4.673250 5.868685 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003431 6.454742 8.788987 8.599172 9.773282 34 H 2.963984 3.065763 4.268611 4.684817 6.032766 35 H 4.862163 5.264434 6.676037 6.282097 6.995346 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751550 4.143828 6.478744 6.199403 7.343638 43 H 3.082650 4.110010 6.087921 6.127010 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627513 12.754992 11.378658 33 H 11.051226 12.174172 12.159939 11.019233 9.770176 34 H 6.964205 8.243506 8.690991 7.976435 6.645867 35 H 8.124505 8.980955 8.850566 7.836093 6.842646 36 H 6.262163 7.326723 7.310497 6.225607 4.935243 37 H 2.912491 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602013 9.716924 9.742158 8.658643 7.391386 43 H 8.490036 9.705112 9.958716 9.056268 7.743258 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450714 4.167569 0.000000 34 H 10.088242 5.542229 6.116183 0.000000 35 H 9.977920 7.926779 7.016493 4.185971 0.000000 36 H 8.629794 6.874840 4.862090 3.974841 5.106811 37 H 6.624620 9.746137 9.766712 4.959506 7.468633 38 H 4.587105 11.773280 11.261074 6.856915 8.500029 39 H 2.673357 14.056237 13.152372 9.028187 9.903580 40 H 2.673816 13.231936 11.204428 8.591812 7.996094 41 H 4.601125 10.751188 8.889201 6.242749 6.149412 42 H 11.050374 5.193887 2.567922 4.796739 6.233328 43 H 11.319850 4.805308 3.522066 4.759611 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548765 6.332369 4.958548 4.300514 0.000000 41 H 4.133209 4.785243 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829340 10.683396 8.927326 43 H 3.234456 6.967946 8.516905 10.571804 9.498282 41 42 43 41 H 0.000000 42 H 6.576998 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487032071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000002 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2241 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 511. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000252 -0.000000819 2 9 -0.000000339 0.000000653 0.000000450 3 9 -0.000000610 0.000001400 0.000000544 4 8 0.000000164 0.000000867 -0.000000817 5 1 0.000000083 0.000001313 -0.000000903 6 7 -0.000000401 0.000002727 -0.000000346 7 7 -0.000000208 0.000002063 -0.000000777 8 7 -0.000000278 0.000001869 -0.000000452 9 7 0.000000115 -0.000000588 0.000000012 10 7 0.000000401 -0.000003592 0.000000940 11 6 -0.000000287 0.000002548 -0.000000651 12 6 -0.000000406 0.000002295 -0.000000163 13 6 -0.000000117 0.000001334 -0.000000406 14 6 -0.000000064 0.000000906 -0.000000392 15 6 -0.000000227 0.000000731 0.000000150 16 6 -0.000000185 0.000000697 0.000000005 17 6 -0.000000365 0.000000593 0.000000487 18 6 -0.000000563 0.000000835 0.000001037 19 6 -0.000000624 0.000000892 0.000001053 20 6 -0.000000483 0.000001103 0.000000584 21 6 -0.000000077 0.000000403 -0.000000074 22 6 0.000000155 -0.000000172 -0.000000239 23 6 0.000000521 -0.000000930 -0.000000679 24 6 0.000000347 -0.000001043 -0.000000261 25 6 0.000000374 -0.000001612 -0.000000020 26 6 0.000000553 -0.000002104 -0.000000196 27 6 0.000000614 -0.000002377 0.000000052 28 6 0.000000354 -0.000002587 0.000000585 29 6 0.000000081 -0.000002291 0.000000870 30 6 0.000000175 -0.000001616 0.000000520 31 6 0.000000520 -0.000003350 0.000000350 32 1 -0.000000230 0.000002780 -0.000000906 33 1 -0.000000552 0.000002283 0.000000139 34 1 0.000000002 0.000000630 -0.000000327 35 1 -0.000000664 0.000000446 0.000001349 36 1 -0.000000136 0.000000339 0.000000178 37 1 0.000000662 -0.000001194 -0.000000913 38 1 0.000000732 -0.000002045 -0.000000633 39 1 0.000000766 -0.000002956 -0.000000254 40 1 0.000000038 -0.000002270 0.000001049 41 1 0.000000016 -0.000001316 0.000000656 42 1 -0.000000273 0.000001305 -0.000000046 43 1 0.000000031 0.000001287 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000056 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 2.68D-11 DEPred=-4.16D-12 R=-6.45D+00 Trust test=-6.45D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.23399552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43859 0.56141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 -0.00000 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1.87048 A3 1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 -0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 -0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 -0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 -0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 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-0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.078973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606820 5.318281 7.278271 2 9 0 -1.117590 7.949366 3.830007 3 9 0 3.886690 9.618560 3.858100 4 8 0 3.104093 5.630774 4.900760 5 1 0 3.259499 5.388349 3.966187 6 7 0 5.281262 7.428697 0.957493 7 7 0 4.376839 6.028875 2.470985 8 7 0 4.959890 7.077845 3.090273 9 7 0 2.045526 7.545527 8.477220 10 7 0 -0.362061 9.394111 15.463720 11 6 0 4.592475 6.285991 1.193336 12 6 0 5.490417 7.901359 2.173731 13 6 0 4.932933 7.176722 4.541279 14 6 0 3.528684 6.933776 5.059554 15 6 0 2.414497 8.012838 4.918584 16 6 0 1.056031 7.523330 4.579225 17 6 0 0.112341 8.380436 4.146409 18 6 0 0.347005 9.811568 4.260680 19 6 0 1.636143 10.187595 4.203203 20 6 0 2.660896 9.352326 4.356313 21 6 0 3.059341 7.586276 6.291723 22 6 0 2.276064 6.926765 7.357081 23 6 0 0.975918 5.536120 8.857414 24 6 0 1.308880 6.770029 9.345532 25 6 0 0.949584 7.317671 10.667249 26 6 0 0.334619 6.521069 11.642172 27 6 0 -0.006401 7.050532 12.876477 28 6 0 0.270969 8.394680 13.152909 29 6 0 0.890075 9.199492 12.190656 30 6 0 1.225449 8.659661 10.957982 31 6 0 -0.079686 8.948467 14.433020 32 1 0 4.240170 5.626623 0.413502 33 1 0 6.002626 8.815463 2.436786 34 1 0 0.824403 6.471844 4.695383 35 1 0 -0.477019 10.448593 4.576544 36 1 0 3.686043 8.378501 6.689134 37 1 0 0.399298 4.753539 9.328245 38 1 0 0.125905 5.475452 11.443467 39 1 0 -0.481467 6.430886 13.628536 40 1 0 1.103148 10.239265 12.412120 41 1 0 1.704707 9.273133 10.204441 42 1 0 5.314112 8.155711 4.821088 43 1 0 5.575874 6.399903 4.964209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122064 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827019 4.934064 4.195478 0.000000 5 H 3.702183 5.073092 4.277819 0.977930 0.000000 6 N 7.609705 7.033331 3.892795 4.849943 4.159661 7 N 5.593563 5.976954 3.879455 2.771674 1.973411 8 N 5.646102 6.184053 2.862961 2.969152 2.552048 9 N 2.567210 5.636042 5.387357 4.192602 5.145539 10 N 9.353633 11.747399 12.360934 11.736825 12.702563 11 C 6.846680 6.505666 4.324940 4.048405 3.204885 12 C 6.914546 6.812585 2.890989 4.276305 3.808558 13 C 4.691264 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671662 3.696575 2.422874 2.479938 2.917025 16 C 3.528520 2.338260 3.594808 2.807082 3.128775 17 C 4.628047 1.341141 3.982686 4.132828 4.346225 18 C 5.557213 2.407968 3.567729 5.048789 5.304170 19 C 5.759090 3.568191 2.346883 4.837983 5.071906 20 C 5.091408 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861957 3.276768 2.400160 3.206098 22 C 1.743937 5.000284 4.699228 2.898057 3.851238 23 C 1.714405 5.956623 7.080399 4.493684 5.400063 24 C 2.543601 6.140000 6.698592 4.927138 5.886536 25 C 3.989321 7.170782 7.764354 6.382783 7.345898 26 C 4.702002 8.073342 9.099639 7.342291 8.292088 27 C 6.078083 9.158671 10.152933 8.677728 9.634430 28 C 6.764621 9.436254 10.048124 9.152252 10.117569 29 C 6.301511 8.688727 8.864920 8.413097 9.369145 30 C 4.985031 7.536734 7.642644 7.028044 7.982734 31 C 8.198352 10.700436 11.314155 10.583360 11.548991 32 H 7.358985 6.765592 5.284483 4.628841 3.693245 33 H 7.415752 7.306755 2.672505 4.961342 4.648540 34 H 2.934994 2.589070 4.469952 2.438558 2.763220 35 H 6.161316 2.685848 4.499675 6.011727 6.319824 36 H 3.746357 5.606572 3.097218 3.329707 4.066619 37 H 2.445289 6.537957 8.108811 5.261946 6.110270 38 H 4.423423 8.101315 9.425849 7.190323 8.107818 39 H 6.776777 9.935875 11.167072 9.469451 10.413583 40 H 7.129247 9.155761 9.016908 9.036730 9.975721 41 H 4.920661 7.095852 6.719852 6.584382 7.511640 42 H 5.275678 6.510883 2.259381 3.356463 3.551138 43 H 4.719977 6.963455 3.799549 2.589457 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618921 6.142592 0.000000 10 N 15.688867 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422441 12 C 1.321511 2.198775 1.341523 7.192208 14.598068 13 C 3.609480 2.431648 1.454621 4.895382 12.339104 14 C 4.488137 2.870349 2.438682 3.775505 11.377074 15 C 4.924408 3.711824 3.270467 3.608103 10.991683 16 C 5.565831 4.207831 4.201851 4.021685 11.134767 17 C 6.147580 5.150032 5.129415 4.815620 11.372516 18 C 6.398126 5.809590 5.488333 5.079283 11.233216 19 C 5.606518 5.273229 4.685771 5.041363 11.463930 20 C 4.703046 4.188586 3.472966 4.541484 11.511495 21 C 5.780638 4.331205 3.757642 2.409539 9.954887 22 C 7.087868 5.393829 5.042955 1.300279 8.874970 23 C 9.193834 7.252279 7.176968 2.307883 7.766438 24 C 9.304453 7.564461 7.249337 1.377683 6.863678 25 C 10.632738 8.976960 8.576166 2.459519 5.388706 26 C 11.809124 10.034563 9.738485 3.740807 4.831559 27 C 13.044714 11.337145 10.974269 4.879436 3.508943 28 C 13.219846 11.685833 11.179296 5.072689 2.596043 29 C 12.190249 10.801960 10.192239 4.226142 3.509796 30 C 10.861614 9.427694 8.851499 2.840422 4.833351 31 C 14.582156 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182817 33 H 2.152160 3.226364 2.129239 7.332000 14.510172 34 H 5.894996 4.214733 4.477261 4.116579 11.220714 35 H 7.441445 6.893999 6.567413 5.477800 10.938727 36 H 6.024829 4.877573 4.033137 2.565617 9.716582 37 H 10.052837 8.029280 8.069305 3.351046 7.730371 38 H 11.846878 9.943950 9.783196 4.094970 5.635285 39 H 13.955644 12.176030 11.877791 5.845013 3.487529 40 H 12.512569 11.281427 10.571937 4.860837 3.489038 41 H 10.084629 8.801809 8.125693 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125106 43 H 4.147165 2.791327 2.085828 5.110486 12.428358 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621130 1.516426 0.000000 15 C 4.647909 4.124067 2.680292 1.557453 0.000000 16 C 5.049920 5.058962 3.892550 2.586948 1.483312 17 C 5.760117 5.748450 4.984271 3.820741 2.455872 18 C 6.313660 5.870174 5.296403 4.363825 2.818296 19 C 5.746452 4.919457 4.477552 3.860361 2.418093 20 C 4.810180 3.856833 3.151130 2.664017 1.473462 21 C 5.480401 4.792418 2.596562 1.471149 1.575846 22 C 6.615746 6.176489 3.879455 2.616818 2.673011 23 C 8.507637 8.405158 6.081000 4.784747 4.870116 24 C 8.801965 8.378537 6.031584 4.829488 4.729147 25 C 10.202452 9.648818 7.308518 6.184284 5.972971 26 C 11.285511 10.869168 8.485107 7.328249 7.194297 27 C 12.578950 12.061828 9.689607 8.579904 8.373461 28 C 12.890049 12.166690 9.868003 8.845866 8.517313 29 C 11.964000 11.098967 8.885340 7.933999 7.524297 30 C 10.598088 9.794286 7.557686 6.563156 6.189228 31 C 14.290105 13.506022 11.229958 10.244080 9.880326 32 H 1.080290 3.136232 4.463325 4.878592 5.415059 33 H 3.151653 1.080343 2.873779 4.066946 4.436011 34 H 5.147547 5.493080 4.171405 2.767515 2.225507 35 H 7.380591 6.918974 6.322497 5.350971 3.796151 36 H 5.950127 4.885928 2.759038 2.183466 2.210291 37 H 9.279434 9.328201 7.024294 5.724353 5.842018 38 H 11.210370 10.981394 8.581494 7.379699 7.365466 39 H 13.431310 13.001471 10.604256 9.474264 9.314100 40 H 12.396164 11.381499 9.273432 8.418414 7.926518 41 H 9.922814 8.983633 6.847465 5.938800 5.480186 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898657 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092062 4.135610 4.650920 4.581425 3.877635 23 C 4.717872 5.570410 6.309117 6.613154 6.136978 24 C 4.832088 5.572790 6.002656 6.183074 5.778279 25 C 6.092426 6.659714 6.901214 7.105753 6.848089 26 C 7.170089 7.726131 8.081705 8.394977 8.155447 27 C 8.378346 8.831581 9.054291 9.368287 9.219866 28 C 8.653532 9.007907 9.004726 9.229056 9.165639 29 C 7.795571 8.123153 7.972081 8.082844 8.033436 30 C 6.481395 6.907568 6.852182 6.937600 6.791342 31 C 10.020885 10.304071 10.217803 10.446467 10.450546 32 H 5.575795 6.209433 6.889941 6.476516 5.649844 33 H 5.543326 6.148782 6.025352 4.906032 3.891011 34 H 1.082944 2.109770 3.401564 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385977 4.370383 3.695235 2.727878 37 H 5.536807 6.331520 7.160071 7.571315 7.140293 38 H 7.223347 7.854054 8.393046 8.769637 8.466646 39 H 9.243774 9.698664 9.993604 10.365040 10.216819 40 H 8.290522 8.529883 8.197600 8.226364 8.252834 41 H 5.926689 6.327107 6.120585 6.070898 5.926312 42 H 4.311573 5.250154 5.265745 4.247092 2.947450 43 H 4.673252 5.868688 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307780 7.332215 9.053352 9.470005 10.900776 33 H 5.003436 6.454746 8.788991 8.599176 9.773287 34 H 2.963985 3.065764 4.268611 4.684818 6.032767 35 H 4.862154 5.264421 6.676022 6.282079 6.995324 36 H 1.085500 2.131134 4.486128 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292939 4.840252 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751548 4.143828 6.478743 6.199403 7.343638 43 H 3.082647 4.110008 6.087920 6.127008 7.400643 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455677 1.438167 2.455941 3.723262 32 H 11.922097 13.243362 13.627516 12.754995 11.378661 33 H 11.051230 12.174176 12.159944 11.019240 9.770183 34 H 6.964207 8.243508 8.690991 7.976433 6.645865 35 H 8.124488 8.980935 8.850541 7.836064 6.842618 36 H 6.262162 7.326722 7.310497 6.225609 4.935244 37 H 2.912491 4.246260 5.282275 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408040 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602011 9.716922 9.742158 8.658644 7.391387 43 H 8.490031 9.705108 9.958713 9.056266 7.743257 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088241 5.542235 6.116192 0.000000 35 H 9.977894 7.926802 7.016515 4.185972 0.000000 36 H 8.629794 6.874842 4.862094 3.974842 5.106800 37 H 6.624619 9.746139 9.766715 4.959506 7.468617 38 H 4.587105 11.773282 11.261076 6.856918 8.500016 39 H 2.673356 14.056238 13.152374 9.028189 9.903563 40 H 2.673816 13.231939 11.204436 8.591809 7.996061 41 H 4.601124 10.751191 8.889209 6.242746 6.149379 42 H 11.050374 5.193886 2.567921 4.796738 6.233322 43 H 11.319847 4.805309 3.522061 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611048 2.251681 0.000000 39 H 8.325662 4.699122 2.460952 0.000000 40 H 6.548767 6.332367 4.958548 4.300514 0.000000 41 H 4.133212 4.785242 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829337 10.683394 8.927328 43 H 3.234452 6.967946 8.516898 10.571798 9.498282 41 42 43 41 H 0.000000 42 H 6.577000 0.000000 43 H 7.120493 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486169729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000007 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2647 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2486 1738. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 -0.000000200 -0.000000785 2 9 -0.000000302 0.000000634 0.000000413 3 9 -0.000000567 0.000001437 0.000000621 4 8 0.000000119 0.000000935 -0.000000808 5 1 0.000000117 0.000001256 -0.000000940 6 7 -0.000000493 0.000002723 -0.000000305 7 7 -0.000000124 0.000002052 -0.000000767 8 7 -0.000000198 0.000001876 -0.000000409 9 7 0.000000139 -0.000000601 -0.000000022 10 7 0.000000424 -0.000003629 0.000000860 11 6 -0.000000287 0.000002508 -0.000000743 12 6 -0.000000464 0.000002346 -0.000000123 13 6 -0.000000134 0.000001330 -0.000000391 14 6 -0.000000026 0.000000953 -0.000000358 15 6 -0.000000273 0.000000753 0.000000117 16 6 -0.000000170 0.000000700 0.000000071 17 6 -0.000000365 0.000000783 0.000000467 18 6 -0.000000638 0.000000603 0.000000994 19 6 -0.000000650 0.000000993 0.000001015 20 6 -0.000000477 0.000001012 0.000000632 21 6 -0.000000043 0.000000354 -0.000000054 22 6 0.000000139 -0.000000158 -0.000000297 23 6 0.000000472 -0.000000923 -0.000000665 24 6 0.000000331 -0.000001071 -0.000000210 25 6 0.000000358 -0.000001612 0.000000010 26 6 0.000000576 -0.000002068 -0.000000258 27 6 0.000000573 -0.000002712 -0.000000081 28 6 0.000000408 -0.000002665 0.000000426 29 6 0.000000244 -0.000002148 0.000000625 30 6 0.000000177 -0.000001684 0.000000463 31 6 0.000000384 -0.000003107 0.000000887 32 1 -0.000000240 0.000002778 -0.000000923 33 1 -0.000000579 0.000002296 0.000000127 34 1 -0.000000009 0.000000618 -0.000000300 35 1 -0.000000641 0.000000455 0.000001290 36 1 -0.000000141 0.000000326 0.000000162 37 1 0.000000658 -0.000001194 -0.000000917 38 1 0.000000717 -0.000002026 -0.000000622 39 1 0.000000737 -0.000002954 -0.000000196 40 1 0.000000043 -0.000002218 0.000001098 41 1 0.000000012 -0.000001312 0.000000681 42 1 -0.000000256 0.000001284 -0.000000057 43 1 0.000000016 0.000001277 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000023 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -4.09D-11 DEPred=-1.08D-11 R= 3.79D+00 Trust test= 3.79D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.36441434D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708442D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 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R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 -0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 0.00000 0.00000 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3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12876 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.695380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606872 5.318258 7.278289 2 9 0 -1.117587 7.949363 3.830053 3 9 0 3.886694 9.618559 3.858110 4 8 0 3.104105 5.630768 4.900758 5 1 0 3.259500 5.388348 3.966182 6 7 0 5.281226 7.428715 0.957476 7 7 0 4.376813 6.028889 2.470968 8 7 0 4.959881 7.077849 3.090257 9 7 0 2.045544 7.545519 8.477222 10 7 0 -0.362128 9.394142 15.463683 11 6 0 4.592433 6.286013 1.193318 12 6 0 5.490401 7.901367 2.173715 13 6 0 4.932943 7.176716 4.541264 14 6 0 3.528699 6.933770 5.059553 15 6 0 2.414510 8.012831 4.918595 16 6 0 1.056041 7.523323 4.579249 17 6 0 0.112347 8.380432 4.146445 18 6 0 0.347012 9.811563 4.260719 19 6 0 1.636149 10.187592 4.203232 20 6 0 2.660903 9.352322 4.356329 21 6 0 3.059366 7.586264 6.291729 22 6 0 2.276095 6.926751 7.357089 23 6 0 0.975961 5.536101 8.857428 24 6 0 1.308904 6.770018 9.345537 25 6 0 0.949591 7.317668 10.667246 26 6 0 0.334595 6.521078 11.642159 27 6 0 -0.006442 7.050549 12.876457 28 6 0 0.270942 8.394693 13.152890 29 6 0 0.890078 9.199495 12.190647 30 6 0 1.225469 8.659655 10.957981 31 6 0 -0.079735 8.948490 14.432991 32 1 0 4.240112 5.626654 0.413484 33 1 0 6.002620 8.815465 2.436768 34 1 0 0.824415 6.471837 4.695406 35 1 0 -0.477010 10.448586 4.576593 36 1 0 3.686070 8.378490 6.689136 37 1 0 0.399351 4.753514 9.328263 38 1 0 0.125866 5.475464 11.443452 39 1 0 -0.481533 6.430912 13.628507 40 1 0 1.103161 10.239265 12.412112 41 1 0 1.704750 9.273118 10.204448 42 1 0 5.314128 8.155702 4.821075 43 1 0 5.575886 6.399891 4.964181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122082 0.000000 3 F 5.948765 5.275399 0.000000 4 O 2.827017 4.934063 4.195479 0.000000 5 H 3.702181 5.073087 4.277820 0.977931 0.000000 6 N 7.609703 7.033319 3.892790 4.849943 4.159662 7 N 5.593559 5.976936 3.879448 2.771672 1.973410 8 N 5.646100 6.184047 2.862959 2.969152 2.552049 9 N 2.567209 5.636015 5.387349 4.192603 5.145538 10 N 9.353633 11.747317 12.360913 11.736828 12.702563 11 C 6.846678 6.505646 4.324933 4.048404 3.204885 12 C 6.914545 6.812581 2.890988 4.276306 3.808559 13 C 4.691260 6.140986 2.742979 2.421536 2.515828 14 C 3.350535 4.912338 2.963059 1.379605 1.912135 15 C 3.671670 3.696574 2.422874 2.479937 2.917021 16 C 3.528534 2.338260 3.594809 2.807081 3.128770 17 C 4.628063 1.341141 3.982687 4.132827 4.346220 18 C 5.557226 2.407968 3.567730 5.048788 5.304165 19 C 5.759101 3.568192 2.346883 4.837983 5.071903 20 C 5.091415 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861957 3.276766 2.400160 3.206097 22 C 1.743937 5.000279 4.699225 2.898057 3.851237 23 C 1.714405 5.956616 7.080397 4.493684 5.400062 24 C 2.543601 6.139973 6.698585 4.927139 5.886536 25 C 3.989321 7.170737 7.764342 6.382785 7.345898 26 C 4.702002 8.073279 9.099628 7.342297 8.292091 27 C 6.078083 9.158598 10.152919 8.677733 9.634432 28 C 6.764621 9.436187 10.048107 9.152255 10.117569 29 C 6.301511 8.688675 8.864903 8.413097 9.369142 30 C 4.985031 7.536696 7.642630 7.028043 7.982731 31 C 8.198353 10.700359 11.314136 10.583364 11.548992 32 H 7.358982 6.765565 5.284474 4.628840 3.693244 33 H 7.415752 7.306758 2.672510 4.961343 4.648542 34 H 2.935008 2.589071 4.469953 2.438556 2.763215 35 H 6.161330 2.685848 4.499675 6.011725 6.319819 36 H 3.746355 5.606570 3.097214 3.329708 4.066619 37 H 2.445288 6.537955 8.108810 5.261945 6.110268 38 H 4.423423 8.101246 9.425841 7.190331 8.107824 39 H 6.776777 9.935792 11.167057 9.469458 10.413587 40 H 7.129247 9.155715 9.016889 9.036728 9.975717 41 H 4.920661 7.095832 6.719838 6.584379 7.511635 42 H 5.275674 6.510887 2.259385 3.356463 3.551139 43 H 4.719968 6.963453 3.799551 2.589454 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618918 6.142595 0.000000 10 N 15.688862 14.233521 13.667138 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818456 15.422433 12 C 1.321511 2.198775 1.341523 7.192209 14.598073 13 C 3.609480 2.431648 1.454621 4.895391 12.339124 14 C 4.488136 2.870345 2.438682 3.775506 11.377077 15 C 4.924400 3.711811 3.270462 3.608094 10.991661 16 C 5.565822 4.207815 4.201846 4.021667 11.134724 17 C 6.147568 5.150015 5.129409 4.815596 11.372450 18 C 6.398113 5.809572 5.488327 5.079258 11.233144 19 C 5.606506 5.273214 4.685766 5.041343 11.463875 20 C 4.703037 4.188573 3.472962 4.541472 11.511463 21 C 5.780635 4.331200 3.757641 2.409539 9.954888 22 C 7.087865 5.393825 5.042955 1.300279 8.874971 23 C 9.193832 7.252276 7.176968 2.307883 7.766438 24 C 9.304450 7.564459 7.249339 1.377683 6.863679 25 C 10.632734 8.976958 8.576171 2.459519 5.388706 26 C 11.809124 10.034566 9.738495 3.740809 4.831560 27 C 13.044713 11.337147 10.974279 4.879437 3.508943 28 C 13.219841 11.685832 11.179303 5.072689 2.596043 29 C 12.190241 10.801954 10.192241 4.226140 3.509797 30 C 10.861606 9.427687 8.851499 2.840420 4.833351 31 C 14.582151 13.094842 12.552077 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574500 16.182802 33 H 2.152160 3.226364 2.129240 7.332005 14.510182 34 H 5.894990 4.214720 4.477257 4.116562 11.220675 35 H 7.441432 6.893981 6.567407 5.477771 10.938637 36 H 6.024826 4.877570 4.033137 2.565622 9.716590 37 H 10.052834 8.029276 8.069305 3.351046 7.730372 38 H 11.846882 9.943957 9.783210 4.094973 5.635285 39 H 13.955645 12.176035 11.877804 5.845015 3.487529 40 H 12.512558 11.281419 10.571936 4.860834 3.489038 41 H 10.084617 8.801799 8.125688 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.942002 12.125128 43 H 4.147166 2.791330 2.085828 5.110503 12.428399 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621130 1.516426 0.000000 15 C 4.647896 4.124063 2.680293 1.557452 0.000000 16 C 5.049904 5.058958 3.892550 2.586948 1.483311 17 C 5.760097 5.748446 4.984271 3.820740 2.455871 18 C 6.313640 5.870169 5.296403 4.363824 2.818295 19 C 5.746435 4.919453 4.477553 3.860361 2.418093 20 C 4.810166 3.856830 3.151131 2.664017 1.473462 21 C 5.480396 4.792417 2.596564 1.471149 1.575847 22 C 6.615742 6.176489 3.879458 2.616818 2.673010 23 C 8.507633 8.405158 6.081003 4.784747 4.870115 24 C 8.801960 8.378538 6.031592 4.829489 4.729140 25 C 10.202447 9.648820 7.308530 6.184286 5.972958 26 C 11.285509 10.869175 8.485126 7.328254 7.194281 27 C 12.578946 12.061835 9.689627 8.579909 8.373443 28 C 12.890042 12.166693 9.868020 8.845868 8.517295 29 C 11.963990 11.098966 8.885350 7.933998 7.524281 30 C 10.598078 9.794283 7.557693 6.563155 6.189215 31 C 14.290097 13.506026 11.229977 10.244083 9.880306 32 H 1.080290 3.136232 4.463326 4.878588 5.415044 33 H 3.151653 1.080343 2.873780 4.066947 4.436013 34 H 5.147535 5.493078 4.171405 2.767515 2.225507 35 H 7.380570 6.918970 6.322497 5.350970 3.796150 36 H 5.950123 4.885928 2.759041 2.183466 2.210291 37 H 9.279430 9.328201 7.024295 5.724353 5.842019 38 H 11.210372 10.981405 8.581517 7.379708 7.365451 39 H 13.431309 13.001481 10.604280 9.474270 9.314081 40 H 12.396151 11.381495 9.273439 8.418412 7.926502 41 H 9.922801 8.983626 6.847466 5.938795 5.480176 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898660 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053865 3.626882 2.650190 22 C 3.092059 4.135605 4.650914 4.581422 3.877632 23 C 4.717869 5.570405 6.309111 6.613151 6.136976 24 C 4.832071 5.572768 6.002633 6.183057 5.778269 25 C 6.092400 6.659677 6.901174 7.105723 6.848071 26 C 7.170055 7.726081 8.081652 8.394939 8.155426 27 C 8.378308 8.831523 9.054229 9.368242 9.219841 28 C 8.653496 9.007853 9.004666 9.229012 9.165612 29 C 7.795542 8.123110 7.972033 8.082806 8.033412 30 C 6.481372 6.907535 6.852145 6.937571 6.791323 31 C 10.020845 10.304010 10.217736 10.446416 10.450517 32 H 5.575775 6.209407 6.889914 6.476494 5.649827 33 H 5.543328 6.148785 6.025355 4.906036 3.891015 34 H 1.082944 2.109771 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385976 4.370380 3.695233 2.727876 37 H 5.536806 6.331520 7.160069 7.571315 7.140293 38 H 7.223312 7.854001 8.392991 8.769600 8.466625 39 H 9.243732 9.698599 9.993535 10.364991 10.216792 40 H 8.290495 8.529844 8.197555 8.226327 8.252810 41 H 5.926675 6.327088 6.120563 6.070879 5.926297 42 H 4.311576 5.250158 5.265750 4.247097 2.947455 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721845 3.022624 2.507134 1.401154 27 C 7.283187 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127305 4.131972 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307773 7.332208 9.053347 9.469997 10.900766 33 H 5.003438 6.454749 8.788993 8.599181 9.773293 34 H 2.963984 3.065759 4.268606 4.684801 6.032742 35 H 4.862153 5.264415 6.676016 6.282051 6.995276 36 H 1.085500 2.131135 4.486129 3.910826 4.943583 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292944 4.840256 2.722839 2.734354 2.162113 39 H 8.228069 6.868846 5.068350 4.654513 3.406394 40 H 6.951564 6.156442 5.896754 4.634855 3.406445 41 H 4.470999 3.733541 4.038675 2.675805 2.146679 42 H 2.751551 4.143831 6.478746 6.199411 7.343651 43 H 3.082651 4.110014 6.087924 6.127023 7.400667 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922089 13.243353 13.627503 12.754979 11.378647 33 H 11.051241 12.174187 12.159952 11.019243 9.770185 34 H 6.964175 8.243471 8.690958 7.976407 6.645844 35 H 8.124423 8.980858 8.850467 7.836005 6.842574 36 H 6.262172 7.326732 7.310504 6.225612 4.935245 37 H 2.912488 4.246259 5.282277 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602031 9.716944 9.742176 8.658656 7.391395 43 H 8.490065 9.705145 9.958746 9.056290 7.743274 31 32 33 34 35 31 C 0.000000 32 H 15.041352 0.000000 33 H 13.450729 4.167569 0.000000 34 H 10.088204 5.542218 6.116195 0.000000 35 H 9.977810 7.926775 7.016518 4.185971 0.000000 36 H 8.629802 6.874837 4.862097 3.974840 5.106796 37 H 6.624621 9.746133 9.766717 4.959504 7.468615 38 H 4.587105 11.773278 11.261091 6.856884 8.499950 39 H 2.673357 14.056230 13.152389 9.028149 9.903478 40 H 2.673816 13.231921 11.204436 8.591785 7.996006 41 H 4.601124 10.751175 8.889206 6.242733 6.149354 42 H 11.050394 5.193886 2.567922 4.796741 6.233327 43 H 11.319884 4.805313 3.522061 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611060 2.251673 0.000000 39 H 8.325673 4.699119 2.460951 0.000000 40 H 6.548767 6.332372 4.958548 4.300514 0.000000 41 H 4.133208 4.785247 4.295367 4.958039 2.483773 42 H 2.487943 7.486298 8.829361 10.683420 8.927336 43 H 3.234459 6.967946 8.516938 10.571842 9.498302 41 42 43 41 H 0.000000 42 H 6.577001 0.000000 43 H 7.120500 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267972 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5498520922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000056 -0.000032 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2933 1775. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000000303 -0.000000957 2 9 -0.000000561 0.000000574 0.000000323 3 9 -0.000000725 0.000001393 0.000000673 4 8 0.000000296 0.000000935 -0.000000900 5 1 0.000000083 0.000001339 -0.000000779 6 7 -0.000000465 0.000002869 -0.000000335 7 7 -0.000000186 0.000001690 -0.000000874 8 7 -0.000000332 0.000002017 -0.000000382 9 7 0.000000109 -0.000000663 0.000000046 10 7 0.000000526 -0.000003620 0.000000979 11 6 -0.000000143 0.000002699 -0.000000455 12 6 -0.000000375 0.000002214 -0.000000516 13 6 -0.000000300 0.000001390 -0.000000267 14 6 -0.000000177 0.000000681 -0.000000381 15 6 -0.000000292 0.000001047 0.000000280 16 6 -0.000000131 0.000000720 0.000000153 17 6 -0.000000083 0.000000272 0.000000615 18 6 -0.000000584 0.000001048 0.000000902 19 6 -0.000000465 0.000000981 0.000000958 20 6 -0.000000438 0.000000848 0.000000642 21 6 -0.000000052 0.000000419 -0.000000327 22 6 0.000000142 -0.000000155 -0.000000135 23 6 0.000000568 -0.000000872 -0.000000773 24 6 0.000000394 -0.000000900 -0.000000187 25 6 0.000000334 -0.000001564 -0.000000030 26 6 0.000000643 -0.000002078 -0.000000381 27 6 0.000000581 -0.000002432 0.000000142 28 6 0.000000436 -0.000002657 0.000000396 29 6 0.000000129 -0.000002174 0.000000802 30 6 0.000000096 -0.000001788 0.000000455 31 6 0.000000332 -0.000003256 0.000000600 32 1 -0.000000186 0.000002780 -0.000000846 33 1 -0.000000587 0.000002285 0.000000186 34 1 -0.000000001 0.000000750 -0.000000341 35 1 -0.000000741 0.000000477 0.000001315 36 1 -0.000000149 0.000000270 0.000000199 37 1 0.000000654 -0.000001201 -0.000000899 38 1 0.000000761 -0.000002039 -0.000000600 39 1 0.000000790 -0.000002955 -0.000000199 40 1 0.000000029 -0.000002283 0.000001084 41 1 -0.000000000 -0.000001311 0.000000647 42 1 -0.000000321 0.000001311 -0.000000062 43 1 0.000000119 0.000001242 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000094 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -5.46D-12 DEPred=-3.70D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.53930332D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10792 0.89208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 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-0.00000 -0.00000 0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.146154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606826 5.318279 7.278274 2 9 0 -1.117586 7.949363 3.830005 3 9 0 3.886693 9.618561 3.858108 4 8 0 3.104094 5.630773 4.900760 5 1 0 3.259500 5.388348 3.966187 6 7 0 5.281253 7.428702 0.957492 7 7 0 4.376837 6.028877 2.470984 8 7 0 4.959888 7.077846 3.090272 9 7 0 2.045528 7.545526 8.477221 10 7 0 -0.362067 9.394115 15.463717 11 6 0 4.592468 6.285996 1.193335 12 6 0 5.490411 7.901363 2.173730 13 6 0 4.932934 7.176721 4.541278 14 6 0 3.528686 6.933775 5.059555 15 6 0 2.414499 8.012838 4.918586 16 6 0 1.056033 7.523328 4.579227 17 6 0 0.112343 8.380434 4.146408 18 6 0 0.347007 9.811566 4.260677 19 6 0 1.636145 10.187594 4.203202 20 6 0 2.660897 9.352326 4.356316 21 6 0 3.059344 7.586274 6.291725 22 6 0 2.276067 6.926763 7.357083 23 6 0 0.975923 5.536118 8.857417 24 6 0 1.308883 6.770028 9.345533 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334615 6.521070 11.642170 27 6 0 -0.006407 7.050535 12.876475 28 6 0 0.270967 8.394681 13.152908 29 6 0 0.890078 9.199492 12.190656 30 6 0 1.225453 8.659660 10.957983 31 6 0 -0.079691 8.948470 14.433018 32 1 0 4.240161 5.626628 0.413500 33 1 0 6.002620 8.815467 2.436784 34 1 0 0.824405 6.471843 4.695387 35 1 0 -0.477019 10.448591 4.576538 36 1 0 3.686046 8.378499 6.689135 37 1 0 0.399304 4.753536 9.328248 38 1 0 0.125897 5.475455 11.443465 39 1 0 -0.481477 6.430890 13.628533 40 1 0 1.103154 10.239263 12.412121 41 1 0 1.704716 9.273130 10.204444 42 1 0 5.314115 8.155709 4.821088 43 1 0 5.575875 6.399899 4.964205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948761 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073089 4.277821 0.977930 0.000000 6 N 7.609704 7.033318 3.892795 4.849942 4.159661 7 N 5.593563 5.976947 3.879457 2.771674 1.973411 8 N 5.646102 6.184047 2.862962 2.969151 2.552048 9 N 2.567209 5.636043 5.387352 4.192602 5.145539 10 N 9.353633 11.747398 12.360926 11.736825 12.702563 11 C 6.846680 6.505655 4.324942 4.048405 3.204885 12 C 6.914545 6.812575 2.890988 4.276305 3.808557 13 C 4.691264 6.140984 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671663 3.696574 2.422874 2.479938 2.917025 16 C 3.528522 2.338260 3.594809 2.807081 3.128774 17 C 4.628051 1.341141 3.982687 4.132826 4.346223 18 C 5.557217 2.407968 3.567730 5.048788 5.304168 19 C 5.759094 3.568192 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861959 3.276765 2.400160 3.206098 22 C 1.743937 5.000287 4.699225 2.898057 3.851238 23 C 1.714405 5.956626 7.080396 4.493685 5.400064 24 C 2.543601 6.140003 6.698588 4.927138 5.886536 25 C 3.989321 7.170784 7.764348 6.382783 7.345898 26 C 4.702002 8.073341 9.099634 7.342292 8.292089 27 C 6.078083 9.158670 10.152927 8.677728 9.634430 28 C 6.764621 9.436254 10.048117 9.152253 10.117569 29 C 6.301511 8.688730 8.864913 8.413097 9.369145 30 C 4.985031 7.536738 7.642638 7.028043 7.982734 31 C 8.198353 10.700435 11.314148 10.583361 11.548992 32 H 7.358985 6.765579 5.284486 4.628841 3.693245 33 H 7.415750 7.306746 2.672502 4.961341 4.648539 34 H 2.934995 2.589070 4.469953 2.438556 2.763219 35 H 6.161322 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606573 3.097213 3.329707 4.066619 37 H 2.445288 6.537961 8.108809 5.261946 6.110270 38 H 4.423423 8.101311 9.425845 7.190324 8.107819 39 H 6.776777 9.935871 11.167066 9.469452 10.413584 40 H 7.129247 9.155766 9.016901 9.036730 9.975721 41 H 4.920661 7.095859 6.719846 6.584381 7.511640 42 H 5.275677 6.510884 2.259380 3.356463 3.551138 43 H 4.719976 6.963453 3.799548 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618921 6.142592 0.000000 10 N 15.688865 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192207 14.598067 13 C 3.609480 2.431648 1.454621 4.895383 12.339106 14 C 4.488136 2.870349 2.438682 3.775505 11.377074 15 C 4.924404 3.711823 3.270466 3.608102 10.991680 16 C 5.565825 4.207828 4.201848 4.021684 11.134764 17 C 6.147569 5.150026 5.129410 4.815621 11.372515 18 C 6.398114 5.809584 5.488328 5.079286 11.233216 19 C 5.606508 5.273225 4.685767 5.041364 11.463928 20 C 4.703041 4.188584 3.472965 4.541482 11.511491 21 C 5.780636 4.331205 3.757641 2.409539 9.954887 22 C 7.087866 5.393829 5.042955 1.300279 8.874970 23 C 9.193832 7.252279 7.176968 2.307883 7.766438 24 C 9.304451 7.564461 7.249337 1.377683 6.863678 25 C 10.632735 8.976960 8.576166 2.459519 5.388706 26 C 11.809123 10.034564 9.738486 3.740807 4.831560 27 C 13.044712 11.337145 10.974270 4.879436 3.508943 28 C 13.219843 11.685833 11.179297 5.072689 2.596043 29 C 12.190246 10.801959 10.192239 4.226141 3.509796 30 C 10.861611 9.427693 8.851498 2.840422 4.833351 31 C 14.582154 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182815 33 H 2.152160 3.226364 2.129239 7.331998 14.510170 34 H 5.894992 4.214731 4.477259 4.116577 11.220710 35 H 7.441432 6.893993 6.567409 5.477805 10.938729 36 H 6.024826 4.877573 4.033136 2.565618 9.716583 37 H 10.052835 8.029280 8.069305 3.351046 7.730372 38 H 11.846877 9.943952 9.783198 4.094970 5.635285 39 H 13.955643 12.176031 11.877792 5.845014 3.487529 40 H 12.512565 11.281426 10.571936 4.860836 3.489038 41 H 10.084625 8.801807 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125108 43 H 4.147166 2.791326 2.085828 5.110488 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647906 4.124063 2.680293 1.557453 0.000000 16 C 5.049914 5.058956 3.892549 2.586948 1.483311 17 C 5.760107 5.748442 4.984270 3.820740 2.455871 18 C 6.313650 5.870165 5.296402 4.363825 2.818296 19 C 5.746445 4.919449 4.477553 3.860361 2.418093 20 C 4.810177 3.856828 3.151130 2.664018 1.473462 21 C 5.480399 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507636 8.405156 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031585 4.829488 4.729146 25 C 10.202451 9.648817 7.308520 6.184284 5.972969 26 C 11.285510 10.869168 8.485110 7.328250 7.194295 27 C 12.578949 12.061827 9.689609 8.579905 8.373459 28 C 12.890047 12.166688 9.868005 8.845866 8.517311 29 C 11.963998 11.098965 8.885341 7.933999 7.524295 30 C 10.598086 9.794283 7.557686 6.563156 6.189227 31 C 14.290103 13.506021 11.229961 10.244081 9.880324 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873779 4.066944 4.436008 34 H 5.147544 5.493077 4.171405 2.767514 2.225507 35 H 7.380580 6.918965 6.322497 5.350972 3.796151 36 H 5.950126 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842018 38 H 11.210370 10.981394 8.581497 7.379700 7.365464 39 H 13.431309 13.001471 10.604259 9.474265 9.314097 40 H 12.396161 11.381496 9.273433 8.418414 7.926517 41 H 9.922811 8.983629 6.847465 5.938799 5.480185 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092063 4.135612 4.650923 4.581428 3.877635 23 C 4.717873 5.570413 6.309121 6.613156 6.136977 24 C 4.832087 5.572792 6.002659 6.183076 5.778278 25 C 6.092424 6.659715 6.901216 7.105753 6.848087 26 C 7.170086 7.726130 8.081705 8.394976 8.155445 27 C 8.378343 8.831580 9.054290 9.368286 9.219863 28 C 8.653530 9.007907 9.004727 9.229056 9.165636 29 C 7.795570 8.123155 7.972084 8.082845 8.033433 30 C 6.481395 6.907570 6.852187 6.937601 6.791340 31 C 10.020882 10.304071 10.217804 10.446466 10.450543 32 H 5.575789 6.209423 6.889929 6.476508 5.649840 33 H 5.543321 6.148774 6.025343 4.906024 3.891006 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695238 2.727877 37 H 5.536808 6.331524 7.160075 7.571318 7.140293 38 H 7.223344 7.854051 8.393044 8.769636 8.466643 39 H 9.243770 9.698661 9.993602 10.365038 10.216815 40 H 8.290521 8.529886 8.197605 8.226366 8.252831 41 H 5.926690 6.327112 6.120592 6.070902 5.926311 42 H 4.311574 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470004 10.900775 33 H 5.003434 6.454745 8.788989 8.599174 9.773285 34 H 2.963984 3.065763 4.268610 4.684815 6.032764 35 H 4.862158 5.264426 6.676028 6.282084 6.995329 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082649 4.110010 6.087921 6.127010 7.400647 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243361 13.627513 12.754992 11.378658 33 H 11.051229 12.174175 12.159942 11.019237 9.770180 34 H 6.964203 8.243503 8.690987 7.976431 6.645863 35 H 8.124489 8.980936 8.850545 7.836070 6.842626 36 H 6.262163 7.326723 7.310498 6.225608 4.935244 37 H 2.912491 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602013 9.716925 9.742160 8.658645 7.391387 43 H 8.490036 9.705113 9.958718 9.056269 7.743259 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088237 5.542232 6.116189 0.000000 35 H 9.977897 7.926790 7.016506 4.185971 0.000000 36 H 8.629795 6.874840 4.862092 3.974841 5.106805 37 H 6.624620 9.746138 9.766714 4.959505 7.468624 38 H 4.587105 11.773281 11.261076 6.856913 8.500016 39 H 2.673357 14.056237 13.152374 9.028184 9.903562 40 H 2.673816 13.231936 11.204432 8.591807 7.996069 41 H 4.601125 10.751188 8.889205 6.242745 6.149390 42 H 11.050376 5.193886 2.567922 4.796739 6.233325 43 H 11.319852 4.805309 3.522064 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611050 2.251680 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548766 6.332368 4.958548 4.300514 0.000000 41 H 4.133210 4.785243 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829340 10.683397 8.927328 43 H 3.234454 6.967946 8.516905 10.571805 9.498284 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120494 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487784301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000048 0.000028 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 -0.000000208 -0.000000795 2 9 -0.000000293 0.000000635 0.000000424 3 9 -0.000000597 0.000001421 0.000000631 4 8 0.000000148 0.000000900 -0.000000808 5 1 0.000000099 0.000001288 -0.000000927 6 7 -0.000000490 0.000002745 -0.000000336 7 7 -0.000000103 0.000002037 -0.000000742 8 7 -0.000000259 0.000001864 -0.000000449 9 7 0.000000152 -0.000000594 -0.000000100 10 7 0.000000415 -0.000003617 0.000000873 11 6 -0.000000268 0.000002582 -0.000000685 12 6 -0.000000445 0.000002269 -0.000000175 13 6 -0.000000140 0.000001325 -0.000000396 14 6 -0.000000065 0.000000928 -0.000000336 15 6 -0.000000181 0.000000831 0.000000117 16 6 -0.000000195 0.000000717 0.000000051 17 6 -0.000000395 0.000000731 0.000000452 18 6 -0.000000578 0.000000676 0.000001006 19 6 -0.000000637 0.000000942 0.000001027 20 6 -0.000000525 0.000000997 0.000000618 21 6 -0.000000055 0.000000369 -0.000000054 22 6 0.000000162 -0.000000137 -0.000000233 23 6 0.000000504 -0.000000969 -0.000000680 24 6 0.000000321 -0.000001067 -0.000000234 25 6 0.000000363 -0.000001594 0.000000017 26 6 0.000000548 -0.000002083 -0.000000214 27 6 0.000000582 -0.000002577 -0.000000020 28 6 0.000000389 -0.000002663 0.000000463 29 6 0.000000186 -0.000002193 0.000000722 30 6 0.000000188 -0.000001648 0.000000490 31 6 0.000000436 -0.000003203 0.000000695 32 1 -0.000000240 0.000002776 -0.000000914 33 1 -0.000000560 0.000002304 0.000000140 34 1 -0.000000010 0.000000598 -0.000000308 35 1 -0.000000646 0.000000449 0.000001301 36 1 -0.000000159 0.000000316 0.000000163 37 1 0.000000659 -0.000001193 -0.000000911 38 1 0.000000718 -0.000002030 -0.000000628 39 1 0.000000746 -0.000002941 -0.000000224 40 1 0.000000045 -0.000002242 0.000001089 41 1 0.000000018 -0.000001318 0.000000676 42 1 -0.000000269 0.000001289 -0.000000052 43 1 0.000000028 0.000001288 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000018 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 2.96D-11 DEPred=-4.15D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-7.71781732D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80010 0.19990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 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0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.976723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606834 5.318275 7.278277 2 9 0 -1.117587 7.949362 3.830013 3 9 0 3.886693 9.618561 3.858108 4 8 0 3.104096 5.630772 4.900760 5 1 0 3.259500 5.388348 3.966186 6 7 0 5.281249 7.428704 0.957489 7 7 0 4.376833 6.028879 2.470981 8 7 0 4.959887 7.077847 3.090269 9 7 0 2.045530 7.545525 8.477221 10 7 0 -0.362077 9.394119 15.463711 11 6 0 4.592463 6.285998 1.193332 12 6 0 5.490410 7.901363 2.173728 13 6 0 4.932936 7.176721 4.541276 14 6 0 3.528688 6.933775 5.059554 15 6 0 2.414500 8.012837 4.918587 16 6 0 1.056034 7.523327 4.579231 17 6 0 0.112343 8.380433 4.146414 18 6 0 0.347007 9.811565 4.260684 19 6 0 1.636145 10.187594 4.203207 20 6 0 2.660898 9.352325 4.356318 21 6 0 3.059347 7.586273 6.291725 22 6 0 2.276072 6.926761 7.357083 23 6 0 0.975930 5.536115 8.857419 24 6 0 1.308886 6.770026 9.345534 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334610 6.521072 11.642168 27 6 0 -0.006414 7.050538 12.876472 28 6 0 0.270963 8.394683 13.152905 29 6 0 0.890079 9.199492 12.190655 30 6 0 1.225457 8.659659 10.957983 31 6 0 -0.079698 8.948473 14.433013 32 1 0 4.240154 5.626632 0.413498 33 1 0 6.002620 8.815466 2.436782 34 1 0 0.824407 6.471841 4.695390 35 1 0 -0.477018 10.448590 4.576547 36 1 0 3.686049 8.378498 6.689135 37 1 0 0.399313 4.753532 9.328251 38 1 0 0.125890 5.475457 11.443462 39 1 0 -0.481489 6.430894 13.628528 40 1 0 1.103157 10.239263 12.412121 41 1 0 1.704724 9.273127 10.204446 42 1 0 5.314117 8.155708 4.821086 43 1 0 5.575877 6.399899 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934062 4.195478 0.000000 5 H 3.702183 5.073089 4.277821 0.977930 0.000000 6 N 7.609704 7.033319 3.892794 4.849942 4.159661 7 N 5.593562 5.976945 3.879455 2.771673 1.973411 8 N 5.646101 6.184048 2.862961 2.969151 2.552048 9 N 2.567209 5.636039 5.387352 4.192602 5.145539 10 N 9.353633 11.747385 12.360924 11.736826 12.702563 11 C 6.846679 6.505654 4.324941 4.048405 3.204885 12 C 6.914545 6.812577 2.890988 4.276305 3.808558 13 C 4.691263 6.140985 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479937 2.917024 16 C 3.528524 2.338260 3.594809 2.807081 3.128773 17 C 4.628053 1.341141 3.982687 4.132826 4.346223 18 C 5.557219 2.407968 3.567730 5.048788 5.304168 19 C 5.759095 3.568192 2.346883 4.837983 5.071905 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000286 4.699225 2.898057 3.851237 23 C 1.714405 5.956625 7.080396 4.493684 5.400063 24 C 2.543601 6.139998 6.698588 4.927138 5.886536 25 C 3.989322 7.170776 7.764347 6.382784 7.345898 26 C 4.702002 8.073330 9.099633 7.342293 8.292089 27 C 6.078083 9.158657 10.152926 8.677729 9.634431 28 C 6.764621 9.436243 10.048115 9.152253 10.117569 29 C 6.301511 8.688721 8.864911 8.413097 9.369144 30 C 4.985031 7.536732 7.642637 7.028043 7.982733 31 C 8.198353 10.700423 11.314146 10.583361 11.548991 32 H 7.358984 6.765578 5.284484 4.628841 3.693245 33 H 7.415750 7.306749 2.672504 4.961341 4.648540 34 H 2.934998 2.589070 4.469953 2.438557 2.763219 35 H 6.161323 2.685848 4.499675 6.011726 6.319822 36 H 3.746357 5.606573 3.097213 3.329707 4.066619 37 H 2.445288 6.537961 8.108809 5.261946 6.110270 38 H 4.423423 8.101299 9.425844 7.190325 8.107820 39 H 6.776777 9.935857 11.167064 9.469453 10.413584 40 H 7.129247 9.155759 9.016899 9.036729 9.975720 41 H 4.920661 7.095856 6.719845 6.584381 7.511639 42 H 5.275676 6.510885 2.259381 3.356463 3.551138 43 H 4.719974 6.963453 3.799548 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688864 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895385 12.339109 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924404 3.711821 3.270465 3.608101 10.991677 16 C 5.565825 4.207826 4.201848 4.021681 11.134757 17 C 6.147570 5.150025 5.129410 4.815617 11.372504 18 C 6.398114 5.809582 5.488328 5.079281 11.233204 19 C 5.606509 5.273224 4.685767 5.041360 11.463919 20 C 4.703041 4.188583 3.472964 4.541481 11.511486 21 C 5.780636 4.331204 3.757641 2.409539 9.954887 22 C 7.087866 5.393828 5.042955 1.300279 8.874970 23 C 9.193832 7.252278 7.176967 2.307883 7.766438 24 C 9.304451 7.564461 7.249337 1.377683 6.863678 25 C 10.632735 8.976960 8.576167 2.459519 5.388706 26 C 11.809123 10.034564 9.738488 3.740808 4.831560 27 C 13.044713 11.337146 10.974272 4.879436 3.508943 28 C 13.219843 11.685833 11.179298 5.072689 2.596043 29 C 12.190245 10.801958 10.192239 4.226141 3.509796 30 C 10.861610 9.427692 8.851498 2.840422 4.833351 31 C 14.582154 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182813 33 H 2.152160 3.226364 2.129239 7.331999 14.510173 34 H 5.894992 4.214729 4.477259 4.116575 11.220704 35 H 7.441433 6.893992 6.567409 5.477799 10.938714 36 H 6.024827 4.877573 4.033136 2.565618 9.716584 37 H 10.052835 8.029279 8.069305 3.351046 7.730372 38 H 11.846878 9.943953 9.783200 4.094971 5.635285 39 H 13.955643 12.176032 11.877794 5.845014 3.487529 40 H 12.512564 11.281424 10.571936 4.860836 3.489038 41 H 10.084624 8.801806 8.125690 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125111 43 H 4.147166 2.791327 2.085828 5.110491 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124064 2.680293 1.557453 0.000000 16 C 5.049913 5.058957 3.892550 2.586948 1.483311 17 C 5.760106 5.748443 4.984270 3.820740 2.455871 18 C 6.313649 5.870166 5.296402 4.363824 2.818295 19 C 5.746443 4.919451 4.477553 3.860361 2.418093 20 C 4.810175 3.856829 3.151130 2.664017 1.473461 21 C 5.480399 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031586 4.829488 4.729145 25 C 10.202450 9.648818 7.308521 6.184285 5.972967 26 C 11.285510 10.869169 8.485113 7.328251 7.194292 27 C 12.578948 12.061829 9.689612 8.579905 8.373456 28 C 12.890046 12.166689 9.868008 8.845866 8.517308 29 C 11.963996 11.098965 8.885342 7.933998 7.524293 30 C 10.598085 9.794283 7.557687 6.563155 6.189225 31 C 14.290102 13.506022 11.229963 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873779 4.066945 4.436009 34 H 5.147543 5.493078 4.171405 2.767514 2.225507 35 H 7.380579 6.918967 6.322497 5.350972 3.796151 36 H 5.950125 4.885927 2.759039 2.183465 2.210291 37 H 9.279432 9.328200 7.024294 5.724353 5.842018 38 H 11.210371 10.981397 8.581501 7.379702 7.365461 39 H 13.431309 13.001473 10.604263 9.474265 9.314094 40 H 12.396159 11.381496 9.273433 8.418413 7.926515 41 H 9.922809 8.983629 6.847464 5.938798 5.480184 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626884 2.650190 22 C 3.092062 4.135611 4.650922 4.581427 3.877634 23 C 4.717873 5.570412 6.309119 6.613156 6.136977 24 C 4.832084 5.572788 6.002655 6.183073 5.778277 25 C 6.092421 6.659709 6.901209 7.105748 6.848084 26 C 7.170080 7.726121 8.081695 8.394970 8.155441 27 C 8.378337 8.831570 9.054279 9.368278 9.219859 28 C 8.653524 9.007898 9.004717 9.229048 9.165632 29 C 7.795566 8.123148 7.972076 8.082839 8.033430 30 C 6.481391 6.907565 6.852180 6.937597 6.791337 31 C 10.020876 10.304061 10.217793 10.446457 10.450539 32 H 5.575787 6.209421 6.889927 6.476506 5.649838 33 H 5.543323 6.148777 6.025346 4.906027 3.891008 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385978 4.370384 3.695237 2.727877 37 H 5.536808 6.331524 7.160074 7.571318 7.140293 38 H 7.223338 7.854041 8.393034 8.769629 8.466639 39 H 9.243763 9.698650 9.993589 10.365029 10.216811 40 H 8.290518 8.529880 8.197598 8.226360 8.252828 41 H 5.926689 6.327110 6.120589 6.070899 5.926309 42 H 4.311574 5.250155 5.265747 4.247095 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332212 9.053351 9.470003 10.900773 33 H 5.003435 6.454746 8.788990 8.599175 9.773287 34 H 2.963984 3.065762 4.268610 4.684813 6.032760 35 H 4.862157 5.264424 6.676026 6.282079 6.995320 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840253 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038674 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199405 7.343641 43 H 3.082649 4.110010 6.087921 6.127012 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627512 12.754990 11.378656 33 H 11.051232 12.174177 12.159944 11.019238 9.770181 34 H 6.964198 8.243498 8.690983 7.976428 6.645861 35 H 8.124477 8.980922 8.850532 7.836060 6.842618 36 H 6.262165 7.326725 7.310499 6.225609 4.935244 37 H 2.912490 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716928 9.742162 8.658646 7.391388 43 H 8.490041 9.705119 9.958722 9.056272 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088232 5.542230 6.116190 0.000000 35 H 9.977882 7.926788 7.016509 4.185971 0.000000 36 H 8.629796 6.874840 4.862093 3.974841 5.106803 37 H 6.624620 9.746137 9.766714 4.959505 7.468623 38 H 4.587105 11.773280 11.261079 6.856908 8.500003 39 H 2.673357 14.056236 13.152377 9.028178 9.903547 40 H 2.673816 13.231933 11.204433 8.591804 7.996060 41 H 4.601124 10.751186 8.889205 6.242744 6.149386 42 H 11.050379 5.193886 2.567922 4.796739 6.233325 43 H 11.319857 4.805309 3.522063 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611052 2.251678 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548766 6.332369 4.958548 4.300514 0.000000 41 H 4.133210 4.785244 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829344 10.683401 8.927328 43 H 3.234455 6.967945 8.516911 10.571811 9.498286 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120494 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489530537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2367 1479. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1224 350. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000000140 -0.000000788 2 9 -0.000000252 0.000000639 0.000000416 3 9 -0.000000617 0.000001430 0.000000642 4 8 0.000000167 0.000000927 -0.000000822 5 1 0.000000105 0.000001278 -0.000000912 6 7 -0.000000461 0.000002742 -0.000000357 7 7 -0.000000068 0.000002066 -0.000000730 8 7 -0.000000280 0.000001875 -0.000000440 9 7 0.000000264 -0.000000585 -0.000000164 10 7 0.000000472 -0.000003636 0.000000910 11 6 -0.000000245 0.000002540 -0.000000691 12 6 -0.000000497 0.000002273 -0.000000150 13 6 -0.000000153 0.000001329 -0.000000419 14 6 -0.000000054 0.000000889 -0.000000322 15 6 -0.000000170 0.000000885 0.000000166 16 6 -0.000000218 0.000000741 0.000000069 17 6 -0.000000408 0.000000734 0.000000452 18 6 -0.000000656 0.000000632 0.000000980 19 6 -0.000000662 0.000001018 0.000000991 20 6 -0.000000435 0.000000904 0.000000676 21 6 -0.000000090 0.000000345 -0.000000067 22 6 0.000000143 -0.000000133 -0.000000257 23 6 0.000000467 -0.000001007 -0.000000738 24 6 0.000000300 -0.000001114 -0.000000193 25 6 0.000000350 -0.000001581 0.000000028 26 6 0.000000531 -0.000002120 -0.000000158 27 6 0.000000632 -0.000002496 0.000000023 28 6 0.000000389 -0.000002659 0.000000503 29 6 0.000000130 -0.000002227 0.000000780 30 6 0.000000162 -0.000001584 0.000000495 31 6 0.000000415 -0.000003229 0.000000571 32 1 -0.000000227 0.000002757 -0.000000920 33 1 -0.000000576 0.000002320 0.000000146 34 1 -0.000000013 0.000000605 -0.000000301 35 1 -0.000000626 0.000000440 0.000001268 36 1 -0.000000158 0.000000305 0.000000161 37 1 0.000000649 -0.000001188 -0.000000902 38 1 0.000000742 -0.000002040 -0.000000633 39 1 0.000000788 -0.000002950 -0.000000232 40 1 0.000000030 -0.000002252 0.000001067 41 1 -0.000000003 -0.000001309 0.000000640 42 1 -0.000000280 0.000001284 -0.000000052 43 1 0.000000032 0.000001289 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000045 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 7.73D-12 DEPred=-1.98D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.57324037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29879 0.70121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 -0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 -0.00000 -0.00000 2.74906 R29 2.53996 0.00000 -0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 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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 YES Predicted change in Energy=-3.661667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606828 5.318277 7.278275 2 9 0 -1.117585 7.949362 3.830004 3 9 0 3.886694 9.618561 3.858111 4 8 0 3.104094 5.630773 4.900760 5 1 0 3.259500 5.388348 3.966187 6 7 0 5.281250 7.428704 0.957491 7 7 0 4.376835 6.028878 2.470983 8 7 0 4.959887 7.077847 3.090272 9 7 0 2.045528 7.545526 8.477221 10 7 0 -0.362069 9.394117 15.463715 11 6 0 4.592466 6.285998 1.193334 12 6 0 5.490410 7.901364 2.173730 13 6 0 4.932935 7.176721 4.541278 14 6 0 3.528687 6.933775 5.059555 15 6 0 2.414499 8.012837 4.918587 16 6 0 1.056034 7.523328 4.579228 17 6 0 0.112344 8.380433 4.146408 18 6 0 0.347007 9.811565 4.260677 19 6 0 1.636145 10.187594 4.203203 20 6 0 2.660897 9.352326 4.356317 21 6 0 3.059345 7.586273 6.291725 22 6 0 2.276068 6.926762 7.357083 23 6 0 0.975925 5.536116 8.857418 24 6 0 1.308883 6.770027 9.345534 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334613 6.521071 11.642170 27 6 0 -0.006410 7.050536 12.876474 28 6 0 0.270966 8.394682 13.152907 29 6 0 0.890079 9.199492 12.190656 30 6 0 1.225455 8.659659 10.957983 31 6 0 -0.079692 8.948471 14.433017 32 1 0 4.240158 5.626631 0.413499 33 1 0 6.002619 8.815467 2.436784 34 1 0 0.824406 6.471842 4.695387 35 1 0 -0.477019 10.448590 4.576537 36 1 0 3.686047 8.378498 6.689136 37 1 0 0.399307 4.753534 9.328249 38 1 0 0.125894 5.475455 11.443464 39 1 0 -0.481481 6.430892 13.628532 40 1 0 1.103156 10.239263 12.412121 41 1 0 1.704719 9.273129 10.204445 42 1 0 5.314116 8.155708 4.821088 43 1 0 5.575875 6.399899 4.964204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122070 0.000000 3 F 5.948761 5.275399 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073088 4.277822 0.977930 0.000000 6 N 7.609704 7.033315 3.892796 4.849942 4.159661 7 N 5.593563 5.976944 3.879458 2.771674 1.973411 8 N 5.646102 6.184045 2.862962 2.969151 2.552048 9 N 2.567209 5.636044 5.387350 4.192602 5.145539 10 N 9.353633 11.747398 12.360923 11.736825 12.702563 11 C 6.846680 6.505651 4.324943 4.048405 3.204885 12 C 6.914545 6.812573 2.890988 4.276305 3.808557 13 C 4.691263 6.140984 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963058 1.379605 1.912135 15 C 3.671664 3.696574 2.422873 2.479938 2.917025 16 C 3.528524 2.338260 3.594809 2.807080 3.128773 17 C 4.628053 1.341141 3.982687 4.132826 4.346222 18 C 5.557219 2.407968 3.567730 5.048788 5.304167 19 C 5.759095 3.568192 2.346883 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861959 3.276763 2.400160 3.206098 22 C 1.743937 5.000288 4.699223 2.898057 3.851238 23 C 1.714405 5.956628 7.080395 4.493685 5.400064 24 C 2.543601 6.140004 6.698586 4.927138 5.886536 25 C 3.989322 7.170784 7.764346 6.382784 7.345899 26 C 4.702002 8.073340 9.099632 7.342293 8.292089 27 C 6.078083 9.158669 10.152925 8.677729 9.634431 28 C 6.764621 9.436254 10.048114 9.152253 10.117569 29 C 6.301511 8.688731 8.864910 8.413097 9.369145 30 C 4.985031 7.536740 7.642635 7.028043 7.982733 31 C 8.198353 10.700435 11.314144 10.583361 11.548992 32 H 7.358985 6.765575 5.284487 4.628841 3.693245 33 H 7.415750 7.306744 2.672502 4.961341 4.648539 34 H 2.934997 2.589070 4.469953 2.438556 2.763219 35 H 6.161324 2.685847 4.499675 6.011726 6.319822 36 H 3.746357 5.606574 3.097211 3.329707 4.066619 37 H 2.445289 6.537964 8.108808 5.261946 6.110270 38 H 4.423423 8.101310 9.425843 7.190325 8.107820 39 H 6.776777 9.935870 11.167063 9.469453 10.413584 40 H 7.129247 9.155767 9.016897 9.036729 9.975721 41 H 4.920661 7.095861 6.719843 6.584381 7.511639 42 H 5.275677 6.510884 2.259380 3.356463 3.551138 43 H 4.719975 6.963452 3.799548 2.589456 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688864 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192206 14.598066 13 C 3.609480 2.431648 1.454621 4.895384 12.339107 14 C 4.488136 2.870348 2.438682 3.775505 11.377074 15 C 4.924403 3.711822 3.270465 3.608102 10.991679 16 C 5.565823 4.207826 4.201847 4.021684 11.134763 17 C 6.147566 5.150024 5.129408 4.815621 11.372514 18 C 6.398110 5.809582 5.488326 5.079286 11.233215 19 C 5.606506 5.273224 4.685766 5.041364 11.463926 20 C 4.703040 4.188584 3.472964 4.541481 11.511489 21 C 5.780635 4.331204 3.757641 2.409538 9.954887 22 C 7.087866 5.393829 5.042955 1.300279 8.874970 23 C 9.193832 7.252279 7.176968 2.307883 7.766438 24 C 9.304451 7.564461 7.249337 1.377683 6.863678 25 C 10.632735 8.976960 8.576166 2.459519 5.388706 26 C 11.809123 10.034565 9.738487 3.740808 4.831559 27 C 13.044712 11.337146 10.974271 4.879436 3.508943 28 C 13.219842 11.685833 11.179296 5.072689 2.596043 29 C 12.190245 10.801959 10.192238 4.226141 3.509796 30 C 10.861610 9.427692 8.851497 2.840422 4.833351 31 C 14.582153 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.331998 14.510170 34 H 5.894991 4.214730 4.477259 4.116577 11.220709 35 H 7.441429 6.893991 6.567407 5.477806 10.938728 36 H 6.024826 4.877573 4.033136 2.565618 9.716583 37 H 10.052835 8.029280 8.069305 3.351046 7.730372 38 H 11.846877 9.943953 9.783199 4.094971 5.635285 39 H 13.955643 12.176032 11.877793 5.845014 3.487529 40 H 12.512564 11.281425 10.571935 4.860836 3.489038 41 H 10.084623 8.801807 8.125690 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125109 43 H 4.147166 2.791326 2.085828 5.110489 12.428366 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124063 2.680293 1.557453 0.000000 16 C 5.049912 5.058955 3.892549 2.586948 1.483311 17 C 5.760104 5.748440 4.984269 3.820740 2.455871 18 C 6.313647 5.870163 5.296402 4.363825 2.818296 19 C 5.746442 4.919448 4.477553 3.860362 2.418094 20 C 4.810175 3.856828 3.151130 2.664017 1.473461 21 C 5.480399 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507636 8.405156 6.081001 4.784747 4.870116 24 C 8.801963 8.378535 6.031585 4.829488 4.729146 25 C 10.202451 9.648817 7.308520 6.184284 5.972969 26 C 11.285510 10.869168 8.485111 7.328250 7.194294 27 C 12.578948 12.061827 9.689610 8.579905 8.373458 28 C 12.890046 12.166688 9.868006 8.845866 8.517310 29 C 11.963997 11.098964 8.885341 7.933998 7.524294 30 C 10.598085 9.794282 7.557686 6.563155 6.189226 31 C 14.290102 13.506020 11.229961 10.244080 9.880323 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873779 4.066944 4.436007 34 H 5.147542 5.493076 4.171404 2.767514 2.225507 35 H 7.380577 6.918963 6.322497 5.350972 3.796151 36 H 5.950125 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328200 7.024294 5.724353 5.842019 38 H 11.210371 10.981395 8.581499 7.379701 7.365463 39 H 13.431309 13.001471 10.604261 9.474265 9.314097 40 H 12.396160 11.381495 9.273432 8.418413 7.926516 41 H 9.922810 8.983628 6.847464 5.938798 5.480184 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626885 2.650190 22 C 3.092063 4.135613 4.650924 4.581428 3.877634 23 C 4.717874 5.570415 6.309122 6.613157 6.136977 24 C 4.832087 5.572793 6.002660 6.183076 5.778277 25 C 6.092424 6.659715 6.901216 7.105753 6.848086 26 C 7.170085 7.726129 8.081704 8.394975 8.155443 27 C 8.378342 8.831579 9.054289 9.368285 9.219861 28 C 8.653529 9.007907 9.004726 9.229055 9.165634 29 C 7.795570 8.123156 7.972085 8.082844 8.033432 30 C 6.481395 6.907571 6.852187 6.937601 6.791339 31 C 10.020882 10.304070 10.217803 10.446464 10.450541 32 H 5.575787 6.209419 6.889926 6.476506 5.649839 33 H 5.543320 6.148773 6.025341 4.906023 3.891006 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385979 4.370386 3.695238 2.727877 37 H 5.536809 6.331526 7.160077 7.571319 7.140293 38 H 7.223343 7.854050 8.393043 8.769635 8.466641 39 H 9.243769 9.698660 9.993600 10.365036 10.216814 40 H 8.290522 8.529887 8.197605 8.226365 8.252830 41 H 5.926691 6.327114 6.120594 6.070902 5.926310 42 H 4.311574 5.250155 5.265747 4.247095 2.947452 43 H 4.673250 5.868686 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401154 27 C 7.283185 5.974003 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421892 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003434 6.454744 8.788989 8.599174 9.773285 34 H 2.963984 3.065763 4.268611 4.684815 6.032763 35 H 4.862159 5.264427 6.676030 6.282085 6.995329 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082649 4.110010 6.087921 6.127011 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627513 12.754991 11.378657 33 H 11.051229 12.174175 12.159942 11.019236 9.770179 34 H 6.964202 8.243502 8.690987 7.976431 6.645863 35 H 8.124489 8.980935 8.850544 7.836071 6.842627 36 H 6.262164 7.326724 7.310498 6.225608 4.935243 37 H 2.912491 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602014 9.716926 9.742160 8.658645 7.391387 43 H 8.490038 9.705115 9.958719 9.056270 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088237 5.542230 6.116188 0.000000 35 H 9.977896 7.926786 7.016504 4.185971 0.000000 36 H 8.629795 6.874840 4.862092 3.974841 5.106805 37 H 6.624620 9.746138 9.766714 4.959506 7.468626 38 H 4.587105 11.773281 11.261077 6.856912 8.500015 39 H 2.673357 14.056237 13.152375 9.028183 9.903561 40 H 2.673816 13.231934 11.204431 8.591807 7.996071 41 H 4.601124 10.751186 8.889204 6.242746 6.149393 42 H 11.050376 5.193886 2.567922 4.796739 6.233326 43 H 11.319854 4.805309 3.522064 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325664 4.699122 2.460952 0.000000 40 H 6.548766 6.332369 4.958548 4.300514 0.000000 41 H 4.133210 4.785243 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829341 10.683398 8.927327 43 H 3.234455 6.967946 8.516907 10.571807 9.498285 41 42 43 41 H 0.000000 42 H 6.576998 0.000000 43 H 7.120494 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488326079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3367. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2079 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3367. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000478 -0.000000135 -0.000000771 2 9 -0.000000365 0.000000652 0.000000465 3 9 -0.000000694 0.000001411 0.000000562 4 8 0.000000167 0.000000906 -0.000000824 5 1 0.000000082 0.000001291 -0.000000904 6 7 -0.000000466 0.000002740 -0.000000337 7 7 -0.000000192 0.000002075 -0.000000751 8 7 -0.000000209 0.000001861 -0.000000444 9 7 0.000000181 -0.000000537 -0.000000183 10 7 0.000000346 -0.000003590 0.000000875 11 6 -0.000000320 0.000002568 -0.000000707 12 6 -0.000000387 0.000002270 -0.000000148 13 6 -0.000000130 0.000001336 -0.000000380 14 6 -0.000000093 0.000000953 -0.000000335 15 6 -0.000000260 0.000000799 0.000000086 16 6 -0.000000149 0.000000723 0.000000019 17 6 -0.000000312 0.000000627 0.000000510 18 6 -0.000000708 0.000000664 0.000001049 19 6 -0.000000591 0.000001114 0.000001003 20 6 -0.000000334 0.000000858 0.000000658 21 6 -0.000000082 0.000000351 -0.000000029 22 6 0.000000182 -0.000000189 -0.000000299 23 6 0.000000517 -0.000001016 -0.000000724 24 6 0.000000267 -0.000001101 -0.000000164 25 6 0.000000383 -0.000001591 0.000000013 26 6 0.000000485 -0.000002111 -0.000000153 27 6 0.000000567 -0.000002387 0.000000004 28 6 0.000000368 -0.000002622 0.000000519 29 6 0.000000128 -0.000002297 0.000000870 30 6 0.000000244 -0.000001582 0.000000555 31 6 0.000000533 -0.000003306 0.000000484 32 1 -0.000000249 0.000002782 -0.000000912 33 1 -0.000000556 0.000002284 0.000000137 34 1 -0.000000001 0.000000670 -0.000000319 35 1 -0.000000639 0.000000462 0.000001324 36 1 -0.000000161 0.000000302 0.000000151 37 1 0.000000652 -0.000001205 -0.000000888 38 1 0.000000707 -0.000002045 -0.000000655 39 1 0.000000734 -0.000002943 -0.000000264 40 1 0.000000060 -0.000002272 0.000001062 41 1 0.000000052 -0.000001322 0.000000652 42 1 -0.000000270 0.000001273 -0.000000058 43 1 0.000000036 0.000001281 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000090 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.96D-11 DEPred=-3.66D-12 R= 8.07D+00 Trust test= 8.07D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.09426168D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32240 0.67760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 -0.00000 0.00000 2.74884 R13 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0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.078179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606832 5.318276 7.278276 2 9 0 -1.117588 7.949364 3.830016 3 9 0 3.886692 9.618560 3.858106 4 8 0 3.104095 5.630772 4.900760 5 1 0 3.259499 5.388348 3.966186 6 7 0 5.281252 7.428702 0.957489 7 7 0 4.376833 6.028879 2.470981 8 7 0 4.959887 7.077847 3.090269 9 7 0 2.045530 7.545525 8.477220 10 7 0 -0.362077 9.394119 15.463711 11 6 0 4.592465 6.285997 1.193332 12 6 0 5.490412 7.901362 2.173728 13 6 0 4.932935 7.176721 4.541276 14 6 0 3.528687 6.933775 5.059554 15 6 0 2.414500 8.012837 4.918587 16 6 0 1.056033 7.523328 4.579231 17 6 0 0.112343 8.380434 4.146416 18 6 0 0.347007 9.811566 4.260686 19 6 0 1.636145 10.187595 4.203208 20 6 0 2.660897 9.352325 4.356318 21 6 0 3.059347 7.586273 6.291725 22 6 0 2.276071 6.926761 7.357083 23 6 0 0.975928 5.536115 8.857418 24 6 0 1.308886 6.770026 9.345533 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334613 6.521071 11.642169 27 6 0 -0.006412 7.050537 12.876472 28 6 0 0.270963 8.394683 13.152905 29 6 0 0.890077 9.199493 12.190654 30 6 0 1.225455 8.659659 10.957982 31 6 0 -0.079698 8.948473 14.433013 32 1 0 4.240156 5.626631 0.413498 33 1 0 6.002623 8.815464 2.436782 34 1 0 0.824406 6.471842 4.695390 35 1 0 -0.477018 10.448591 4.576550 36 1 0 3.686049 8.378498 6.689135 37 1 0 0.399311 4.753532 9.328249 38 1 0 0.125894 5.475455 11.443463 39 1 0 -0.481484 6.430893 13.628529 40 1 0 1.103153 10.239264 12.412119 41 1 0 1.704719 9.273128 10.204444 42 1 0 5.314116 8.155709 4.821085 43 1 0 5.575877 6.399899 4.964202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934062 4.195478 0.000000 5 H 3.702183 5.073090 4.277820 0.977930 0.000000 6 N 7.609704 7.033325 3.892795 4.849943 4.159662 7 N 5.593562 5.976948 3.879454 2.771673 1.973411 8 N 5.646101 6.184050 2.862961 2.969152 2.552049 9 N 2.567209 5.636037 5.387353 4.192602 5.145538 10 N 9.353633 11.747382 12.360926 11.736825 12.702563 11 C 6.846680 6.505659 4.324940 4.048405 3.204885 12 C 6.914545 6.812581 2.890989 4.276305 3.808558 13 C 4.691263 6.140985 2.742977 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422873 2.479938 2.917024 16 C 3.528523 2.338260 3.594808 2.807081 3.128774 17 C 4.628051 1.341141 3.982686 4.132827 4.346223 18 C 5.557217 2.407968 3.567729 5.048789 5.304168 19 C 5.759094 3.568192 2.346882 4.837984 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276766 2.400160 3.206098 22 C 1.743937 5.000284 4.699225 2.898057 3.851237 23 C 1.714405 5.956622 7.080397 4.493684 5.400063 24 C 2.543601 6.139995 6.698589 4.927138 5.886536 25 C 3.989322 7.170774 7.764349 6.382784 7.345898 26 C 4.702002 8.073329 9.099634 7.342293 8.292089 27 C 6.078083 9.158656 10.152927 8.677729 9.634431 28 C 6.764621 9.436240 10.048117 9.152253 10.117569 29 C 6.301512 8.688717 8.864913 8.413097 9.369144 30 C 4.985031 7.536728 7.642638 7.028043 7.982733 31 C 8.198353 10.700420 11.314147 10.583361 11.548991 32 H 7.358985 6.765583 5.284483 4.628841 3.693245 33 H 7.415751 7.306753 2.672506 4.961342 4.648540 34 H 2.934997 2.589070 4.469952 2.438557 2.763219 35 H 6.161321 2.685848 4.499675 6.011727 6.319823 36 H 3.746356 5.606572 3.097215 3.329707 4.066619 37 H 2.445289 6.537958 8.108809 5.261946 6.110270 38 H 4.423423 8.101299 9.425845 7.190325 8.107820 39 H 6.776777 9.935856 11.167066 9.469453 10.413584 40 H 7.129247 9.155753 9.016901 9.036730 9.975720 41 H 4.920661 7.095851 6.719846 6.584381 7.511639 42 H 5.275676 6.510884 2.259381 3.356463 3.551139 43 H 4.719975 6.963454 3.799549 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618920 6.142592 0.000000 10 N 15.688865 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895384 12.339109 14 C 4.488137 2.870348 2.438682 3.775505 11.377075 15 C 4.924406 3.711821 3.270466 3.608101 10.991677 16 C 5.565828 4.207827 4.201849 4.021681 11.134756 17 C 6.147575 5.150027 5.129412 4.815616 11.372502 18 C 6.398119 5.809584 5.488330 5.079280 11.233202 19 C 5.606513 5.273225 4.685769 5.041360 11.463918 20 C 4.703043 4.188583 3.472965 4.541480 11.511486 21 C 5.780637 4.331204 3.757641 2.409538 9.954887 22 C 7.087867 5.393828 5.042955 1.300279 8.874970 23 C 9.193833 7.252278 7.176968 2.307884 7.766438 24 C 9.304452 7.564461 7.249337 1.377683 6.863678 25 C 10.632736 8.976960 8.576167 2.459519 5.388706 26 C 11.809124 10.034564 9.738488 3.740808 4.831559 27 C 13.044714 11.337146 10.974272 4.879436 3.508943 28 C 13.219844 11.685833 11.179298 5.072690 2.596043 29 C 12.190247 10.801959 10.192239 4.226142 3.509796 30 C 10.861612 9.427692 8.851498 2.840422 4.833351 31 C 14.582155 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182813 33 H 2.152160 3.226364 2.129239 7.332000 14.510173 34 H 5.894995 4.214730 4.477260 4.116574 11.220704 35 H 7.441438 6.893993 6.567410 5.477798 10.938711 36 H 6.024827 4.877572 4.033136 2.565618 9.716584 37 H 10.052836 8.029279 8.069305 3.351046 7.730371 38 H 11.846879 9.943953 9.783199 4.094971 5.635285 39 H 13.955644 12.176031 11.877794 5.845014 3.487529 40 H 12.512566 11.281425 10.571936 4.860836 3.489038 41 H 10.084625 8.801806 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125111 43 H 4.147166 2.791327 2.085828 5.110490 12.428368 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647906 4.124065 2.680293 1.557453 0.000000 16 C 5.049916 5.058960 3.892550 2.586948 1.483311 17 C 5.760110 5.748447 4.984270 3.820740 2.455871 18 C 6.313653 5.870170 5.296403 4.363825 2.818295 19 C 5.746446 4.919454 4.477552 3.860361 2.418093 20 C 4.810176 3.856831 3.151130 2.664017 1.473461 21 C 5.480399 4.792417 2.596563 1.471149 1.575846 22 C 6.615745 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801963 8.378537 6.031586 4.829488 4.729145 25 C 10.202451 9.648818 7.308521 6.184285 5.972967 26 C 11.285511 10.869170 8.485112 7.328250 7.194293 27 C 12.578949 12.061829 9.689612 8.579905 8.373457 28 C 12.890047 12.166690 9.868007 8.845866 8.517309 29 C 11.963997 11.098966 8.885342 7.933999 7.524293 30 C 10.598086 9.794284 7.557687 6.563156 6.189225 31 C 14.290103 13.506023 11.229963 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873779 4.066946 4.436011 34 H 5.147545 5.493080 4.171405 2.767515 2.225507 35 H 7.380583 6.918970 6.322497 5.350972 3.796151 36 H 5.950126 4.885927 2.759038 2.183465 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842018 38 H 11.210371 10.981397 8.581500 7.379701 7.365462 39 H 13.431310 13.001473 10.604262 9.474265 9.314095 40 H 12.396160 11.381497 9.273434 8.418413 7.926514 41 H 9.922810 8.983630 6.847465 5.938798 5.480183 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898657 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092062 4.135610 4.650920 4.581426 3.877634 23 C 4.717872 5.570410 6.309117 6.613155 6.136977 24 C 4.832084 5.572786 6.002653 6.183072 5.778276 25 C 6.092420 6.659707 6.901207 7.105747 6.848084 26 C 7.170081 7.726121 8.081695 8.394970 8.155442 27 C 8.378337 8.831569 9.054278 9.368278 9.219859 28 C 8.653524 9.007896 9.004715 9.229047 9.165632 29 C 7.795565 8.123146 7.972073 8.082837 8.033430 30 C 6.481390 6.907562 6.852177 6.937595 6.791337 31 C 10.020875 10.304059 10.217791 10.446456 10.450538 32 H 5.575790 6.209425 6.889932 6.476509 5.649840 33 H 5.543325 6.148781 6.025350 4.906030 3.891011 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385978 4.370384 3.695236 2.727877 37 H 5.536807 6.331521 7.160072 7.571317 7.140293 38 H 7.223339 7.854042 8.393035 8.769630 8.466640 39 H 9.243764 9.698650 9.993589 10.365029 10.216812 40 H 8.290516 8.529877 8.197593 8.226358 8.252828 41 H 5.926686 6.327106 6.120584 6.070896 5.926308 42 H 4.311573 5.250155 5.265746 4.247094 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401154 27 C 7.283185 5.974003 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230830 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003436 6.454746 8.788991 8.599176 9.773288 34 H 2.963984 3.065762 4.268609 4.684813 6.032760 35 H 4.862156 5.264423 6.676024 6.282077 6.995318 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038674 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343640 43 H 3.082648 4.110010 6.087921 6.127012 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721927 2.455677 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627513 12.754991 11.378657 33 H 11.051232 12.174178 12.159945 11.019239 9.770182 34 H 6.964199 8.243498 8.690982 7.976427 6.645860 35 H 8.124477 8.980921 8.850529 7.836056 6.842614 36 H 6.262164 7.326725 7.310499 6.225609 4.935244 37 H 2.912491 4.246260 5.282276 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408040 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602016 9.716928 9.742162 8.658646 7.391388 43 H 8.490040 9.705117 9.958721 9.056272 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088231 5.542232 6.116192 0.000000 35 H 9.977880 7.926792 7.016513 4.185971 0.000000 36 H 8.629796 6.874840 4.862094 3.974841 5.106802 37 H 6.624620 9.746137 9.766715 4.959504 7.468620 38 H 4.587105 11.773281 11.261079 6.856909 8.500004 39 H 2.673356 14.056237 13.152377 9.028179 9.903547 40 H 2.673816 13.231934 11.204435 8.591803 7.996055 41 H 4.601124 10.751186 8.889207 6.242743 6.149380 42 H 11.050378 5.193886 2.567922 4.796739 6.233324 43 H 11.319856 4.805309 3.522061 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611051 2.251679 0.000000 39 H 8.325665 4.699122 2.460952 0.000000 40 H 6.548767 6.332369 4.958548 4.300514 0.000000 41 H 4.133210 4.785244 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829343 10.683400 8.927329 43 H 3.234454 6.967946 8.516909 10.571809 9.498286 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120494 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489390633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3270 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 -0.000000334 -0.000000836 2 9 -0.000000288 0.000000629 0.000000394 3 9 -0.000000493 0.000001438 0.000000626 4 8 0.000000122 0.000000899 -0.000000815 5 1 0.000000119 0.000001285 -0.000000920 6 7 -0.000000494 0.000002758 -0.000000312 7 7 -0.000000106 0.000001980 -0.000000800 8 7 -0.000000244 0.000001899 -0.000000432 9 7 0.000000043 -0.000000610 0.000000188 10 7 0.000000450 -0.000003623 0.000000888 11 6 -0.000000293 0.000002502 -0.000000686 12 6 -0.000000433 0.000002361 -0.000000147 13 6 -0.000000113 0.000001337 -0.000000399 14 6 -0.000000018 0.000000871 -0.000000417 15 6 -0.000000231 0.000000735 0.000000216 16 6 -0.000000207 0.000000658 0.000000088 17 6 -0.000000403 0.000000734 0.000000453 18 6 -0.000000471 0.000000765 0.000000971 19 6 -0.000000697 0.000000799 0.000001051 20 6 -0.000000606 0.000001210 0.000000548 21 6 -0.000000021 0.000000404 -0.000000157 22 6 0.000000088 -0.000000180 -0.000000212 23 6 0.000000520 -0.000000808 -0.000000638 24 6 0.000000365 -0.000001027 -0.000000262 25 6 0.000000360 -0.000001628 -0.000000035 26 6 0.000000623 -0.000002045 -0.000000352 27 6 0.000000562 -0.000002750 -0.000000070 28 6 0.000000427 -0.000002656 0.000000395 29 6 0.000000264 -0.000002120 0.000000589 30 6 0.000000154 -0.000001758 0.000000435 31 6 0.000000343 -0.000003096 0.000000923 32 1 -0.000000234 0.000002781 -0.000000911 33 1 -0.000000587 0.000002294 0.000000132 34 1 -0.000000009 0.000000591 -0.000000301 35 1 -0.000000669 0.000000455 0.000001294 36 1 -0.000000118 0.000000355 0.000000189 37 1 0.000000677 -0.000001179 -0.000000933 38 1 0.000000718 -0.000002014 -0.000000610 39 1 0.000000733 -0.000002960 -0.000000174 40 1 0.000000044 -0.000002213 0.000001110 41 1 0.000000002 -0.000001319 0.000000697 42 1 -0.000000263 0.000001305 -0.000000048 43 1 0.000000020 0.000001272 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000038 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.36D-11 DEPred=-7.08D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.22840893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91538 0.08462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 -0.00000 0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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-0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.882500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606832 5.318275 7.278277 2 9 0 -1.117584 7.949358 3.830004 3 9 0 3.886695 9.618562 3.858115 4 8 0 3.104096 5.630772 4.900761 5 1 0 3.259502 5.388348 3.966188 6 7 0 5.281245 7.428708 0.957490 7 7 0 4.376835 6.028879 2.470982 8 7 0 4.959886 7.077848 3.090271 9 7 0 2.045529 7.545525 8.477221 10 7 0 -0.362073 9.394119 15.463713 11 6 0 4.592462 6.286000 1.193333 12 6 0 5.490406 7.901367 2.173729 13 6 0 4.932936 7.176720 4.541277 14 6 0 3.528688 6.933775 5.059556 15 6 0 2.414500 8.012837 4.918588 16 6 0 1.056035 7.523326 4.579229 17 6 0 0.112345 8.380431 4.146408 18 6 0 0.347007 9.811563 4.260676 19 6 0 1.636145 10.187593 4.203203 20 6 0 2.660898 9.352325 4.356319 21 6 0 3.059346 7.586273 6.291726 22 6 0 2.276071 6.926761 7.357084 23 6 0 0.975928 5.536115 8.857419 24 6 0 1.308885 6.770026 9.345534 25 6 0 0.949586 7.317670 10.667250 26 6 0 0.334608 6.521073 11.642168 27 6 0 -0.006416 7.050538 12.876472 28 6 0 0.270965 8.394683 13.152906 29 6 0 0.890083 9.199491 12.190657 30 6 0 1.225460 8.659658 10.957985 31 6 0 -0.079695 8.948473 14.433015 32 1 0 4.240154 5.626633 0.413499 33 1 0 6.002614 8.815471 2.436783 34 1 0 0.824407 6.471840 4.695389 35 1 0 -0.477019 10.448587 4.576535 36 1 0 3.686048 8.378498 6.689136 37 1 0 0.399311 4.753532 9.328251 38 1 0 0.125885 5.475458 11.443461 39 1 0 -0.481492 6.430896 13.628528 40 1 0 1.103164 10.239261 12.412123 41 1 0 1.704728 9.273126 10.204448 42 1 0 5.314118 8.155707 4.821088 43 1 0 5.575876 6.399898 4.964202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948760 5.275399 0.000000 4 O 2.827019 4.934059 4.195478 0.000000 5 H 3.702184 5.073086 4.277823 0.977930 0.000000 6 N 7.609703 7.033308 3.892795 4.849941 4.159660 7 N 5.593563 5.976940 3.879459 2.771674 1.973411 8 N 5.646102 6.184042 2.862962 2.969151 2.552048 9 N 2.567209 5.636044 5.387348 4.192602 5.145539 10 N 9.353634 11.747397 12.360919 11.736826 12.702563 11 C 6.846679 6.505645 4.324944 4.048404 3.204884 12 C 6.914544 6.812568 2.890987 4.276304 3.808557 13 C 4.691263 6.140983 2.742977 2.421536 2.515827 14 C 3.350536 4.912336 2.963058 1.379605 1.912135 15 C 3.671664 3.696574 2.422873 2.479938 2.917025 16 C 3.528525 2.338260 3.594810 2.807080 3.128773 17 C 4.628055 1.341141 3.982688 4.132825 4.346221 18 C 5.557221 2.407968 3.567730 5.048787 5.304166 19 C 5.759097 3.568192 2.346883 4.837983 5.071905 20 C 5.091410 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861960 3.276762 2.400160 3.206098 22 C 1.743937 5.000289 4.699222 2.898057 3.851238 23 C 1.714405 5.956630 7.080394 4.493685 5.400064 24 C 2.543601 6.140004 6.698584 4.927138 5.886537 25 C 3.989322 7.170784 7.764343 6.382784 7.345899 26 C 4.702002 8.073337 9.099629 7.342293 8.292090 27 C 6.078083 9.158666 10.152922 8.677729 9.634431 28 C 6.764621 9.436254 10.048111 9.152253 10.117569 29 C 6.301511 8.688733 8.864906 8.413097 9.369144 30 C 4.985031 7.536743 7.642632 7.028043 7.982733 31 C 8.198353 10.700434 11.314141 10.583361 11.548992 32 H 7.358984 6.765568 5.284488 4.628841 3.693245 33 H 7.415749 7.306739 2.672499 4.961340 4.648539 34 H 2.934997 2.589070 4.469954 2.438555 2.763219 35 H 6.161327 2.685847 4.499675 6.011726 6.319821 36 H 3.746357 5.606575 3.097208 3.329707 4.066619 37 H 2.445288 6.537966 8.108807 5.261946 6.110271 38 H 4.423423 8.101304 9.425841 7.190326 8.107821 39 H 6.776777 9.935865 11.167060 9.469453 10.413585 40 H 7.129247 9.155771 9.016894 9.036729 9.975720 41 H 4.920661 7.095868 6.719840 6.584380 7.511639 42 H 5.275677 6.510884 2.259380 3.356463 3.551138 43 H 4.719975 6.963451 3.799548 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618920 6.142592 0.000000 10 N 15.688862 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192205 14.598065 13 C 3.609480 2.431647 1.454621 4.895385 12.339108 14 C 4.488135 2.870348 2.438682 3.775505 11.377074 15 C 4.924401 3.711821 3.270465 3.608101 10.991677 16 C 5.565819 4.207825 4.201845 4.021683 11.134761 17 C 6.147560 5.150021 5.129406 4.815622 11.372512 18 C 6.398104 5.809579 5.488324 5.079287 11.233214 19 C 5.606501 5.273222 4.685765 5.041364 11.463925 20 C 4.703037 4.188583 3.472963 4.541481 11.511486 21 C 5.780634 4.331204 3.757641 2.409538 9.954887 22 C 7.087864 5.393829 5.042955 1.300279 8.874970 23 C 9.193831 7.252279 7.176968 2.307883 7.766439 24 C 9.304450 7.564461 7.249337 1.377683 6.863678 25 C 10.632734 8.976960 8.576167 2.459519 5.388706 26 C 11.809122 10.034565 9.738488 3.740808 4.831560 27 C 13.044711 11.337146 10.974272 4.879436 3.508943 28 C 13.219840 11.685833 11.179297 5.072689 2.596043 29 C 12.190243 10.801958 10.192238 4.226141 3.509796 30 C 10.861608 9.427692 8.851497 2.840421 4.833351 31 C 14.582151 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129239 7.331997 14.510169 34 H 5.894988 4.214729 4.477258 4.116575 11.220707 35 H 7.441422 6.893988 6.567405 5.477808 10.938728 36 H 6.024825 4.877573 4.033136 2.565618 9.716583 37 H 10.052834 8.029280 8.069305 3.351046 7.730372 38 H 11.846877 9.943954 9.783200 4.094971 5.635285 39 H 13.955642 12.176032 11.877794 5.845014 3.487529 40 H 12.512561 11.281424 10.571934 4.860835 3.489038 41 H 10.084621 8.801805 8.125689 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125110 43 H 4.147167 2.791325 2.085828 5.110491 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621128 1.516426 0.000000 15 C 4.647904 4.124060 2.680293 1.557453 0.000000 16 C 5.049909 5.058952 3.892549 2.586948 1.483311 17 C 5.760099 5.748435 4.984269 3.820740 2.455871 18 C 6.313642 5.870158 5.296402 4.363825 2.818296 19 C 5.746439 4.919444 4.477553 3.860362 2.418094 20 C 4.810174 3.856825 3.151130 2.664017 1.473461 21 C 5.480398 4.792414 2.596563 1.471149 1.575846 22 C 6.615744 6.176486 3.879456 2.616818 2.673011 23 C 8.507635 8.405156 6.081001 4.784747 4.870116 24 C 8.801963 8.378535 6.031586 4.829488 4.729146 25 C 10.202450 9.648816 7.308521 6.184285 5.972968 26 C 11.285510 10.869168 8.485113 7.328251 7.194292 27 C 12.578948 12.061827 9.689612 8.579905 8.373456 28 C 12.890045 12.166687 9.868007 8.845866 8.517309 29 C 11.963995 11.098962 8.885341 7.933998 7.524293 30 C 10.598084 9.794280 7.557686 6.563155 6.189225 31 C 14.290101 13.506019 11.229963 10.244080 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873780 4.066943 4.436005 34 H 5.147540 5.493074 4.171404 2.767514 2.225507 35 H 7.380571 6.918958 6.322497 5.350973 3.796151 36 H 5.950125 4.885925 2.759039 2.183465 2.210290 37 H 9.279432 9.328199 7.024294 5.724353 5.842019 38 H 11.210371 10.981396 8.581502 7.379702 7.365461 39 H 13.431309 13.001472 10.604263 9.474266 9.314094 40 H 12.396158 11.381492 9.273431 8.418412 7.926515 41 H 9.922808 8.983626 6.847463 5.938797 5.480184 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898657 3.169929 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730669 4.053870 3.626886 2.650190 22 C 3.092063 4.135614 4.650926 4.581429 3.877634 23 C 4.717874 5.570416 6.309124 6.613158 6.136977 24 C 4.832087 5.572793 6.002661 6.183076 5.778277 25 C 6.092423 6.659715 6.901216 7.105753 6.848084 26 C 7.170082 7.726127 8.081702 8.394973 8.155441 27 C 8.378339 8.831576 9.054286 9.368282 9.219859 28 C 8.653527 9.007906 9.004726 9.229054 9.165632 29 C 7.795570 8.123157 7.972087 8.082845 8.033431 30 C 6.481395 6.907574 6.852190 6.937602 6.791338 31 C 10.020880 10.304069 10.217802 10.446463 10.450539 32 H 5.575784 6.209414 6.889920 6.476502 5.649837 33 H 5.543316 6.148768 6.025336 4.906018 3.891002 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385980 4.370388 3.695239 2.727877 37 H 5.536809 6.331527 7.160079 7.571321 7.140293 38 H 7.223339 7.854045 8.393038 8.769631 8.466639 39 H 9.243765 9.698655 9.993596 10.365033 10.216811 40 H 8.290522 8.529890 8.197609 8.226367 8.252829 41 H 5.926693 6.327119 6.120600 6.070906 5.926310 42 H 4.311574 5.250156 5.265749 4.247096 2.947454 43 H 4.673250 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332212 9.053351 9.470002 10.900773 33 H 5.003433 6.454743 8.788988 8.599173 9.773284 34 H 2.963984 3.065762 4.268610 4.684814 6.032762 35 H 4.862161 5.264429 6.676032 6.282087 6.995331 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722841 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478744 6.199405 7.343641 43 H 3.082650 4.110011 6.087921 6.127013 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627511 12.754989 11.378656 33 H 11.051229 12.174175 12.159941 11.019234 9.770177 34 H 6.964199 8.243499 8.690985 7.976430 6.645863 35 H 8.124487 8.980933 8.850545 7.836075 6.842632 36 H 6.262165 7.326725 7.310498 6.225607 4.935242 37 H 2.912490 4.246260 5.282276 5.310441 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602017 9.716928 9.742161 8.658645 7.391387 43 H 8.490042 9.705119 9.958722 9.056271 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088234 5.542227 6.116186 0.000000 35 H 9.977896 7.926780 7.016499 4.185971 0.000000 36 H 8.629795 6.874839 4.862091 3.974841 5.106808 37 H 6.624620 9.746137 9.766713 4.959506 7.468629 38 H 4.587105 11.773280 11.261078 6.856908 8.500010 39 H 2.673357 14.056236 13.152375 9.028179 9.903557 40 H 2.673816 13.231933 11.204428 8.591807 7.996077 41 H 4.601125 10.751185 8.889201 6.242747 6.149401 42 H 11.050378 5.193886 2.567922 4.796739 6.233328 43 H 11.319857 4.805309 3.522065 4.759611 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611052 2.251678 0.000000 39 H 8.325665 4.699121 2.460952 0.000000 40 H 6.548765 6.332370 4.958548 4.300514 0.000000 41 H 4.133208 4.785244 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829345 10.683401 8.927326 43 H 3.234456 6.967946 8.516912 10.571812 9.498285 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489364072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2109 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3400 2639. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 -0.000000221 -0.000000824 2 9 -0.000000304 0.000000649 0.000000449 3 9 -0.000000619 0.000001397 0.000000569 4 8 0.000000178 0.000000875 -0.000000820 5 1 0.000000077 0.000001312 -0.000000906 6 7 -0.000000398 0.000002748 -0.000000380 7 7 -0.000000159 0.000002065 -0.000000749 8 7 -0.000000312 0.000001869 -0.000000442 9 7 0.000000143 -0.000000619 -0.000000037 10 7 0.000000437 -0.000003634 0.000000875 11 6 -0.000000278 0.000002570 -0.000000631 12 6 -0.000000436 0.000002246 -0.000000175 13 6 -0.000000123 0.000001333 -0.000000415 14 6 -0.000000072 0.000000868 -0.000000351 15 6 -0.000000175 0.000000796 0.000000150 16 6 -0.000000228 0.000000727 0.000000016 17 6 -0.000000381 0.000000642 0.000000470 18 6 -0.000000599 0.000000755 0.000001016 19 6 -0.000000651 0.000000978 0.000001020 20 6 -0.000000451 0.000001013 0.000000647 21 6 -0.000000075 0.000000394 -0.000000087 22 6 0.000000180 -0.000000143 -0.000000248 23 6 0.000000513 -0.000000941 -0.000000679 24 6 0.000000338 -0.000001044 -0.000000233 25 6 0.000000352 -0.000001607 0.000000030 26 6 0.000000612 -0.000002062 -0.000000286 27 6 0.000000575 -0.000002718 -0.000000026 28 6 0.000000411 -0.000002699 0.000000373 29 6 0.000000226 -0.000002091 0.000000611 30 6 0.000000152 -0.000001715 0.000000461 31 6 0.000000357 -0.000003105 0.000000896 32 1 -0.000000226 0.000002770 -0.000000911 33 1 -0.000000553 0.000002296 0.000000146 34 1 0.000000000 0.000000617 -0.000000315 35 1 -0.000000647 0.000000436 0.000001318 36 1 -0.000000146 0.000000328 0.000000177 37 1 0.000000660 -0.000001187 -0.000000918 38 1 0.000000738 -0.000002019 -0.000000602 39 1 0.000000760 -0.000002942 -0.000000184 40 1 0.000000016 -0.000002227 0.000001104 41 1 -0.000000009 -0.000001307 0.000000678 42 1 -0.000000285 0.000001301 -0.000000044 43 1 0.000000036 0.000001293 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000041 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -1.14D-11 DEPred=-1.88D-12 R= 6.04D+00 Trust test= 6.04D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.34986474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708509D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64356 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 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-0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.321097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606829 5.318277 7.278272 2 9 0 -1.117597 7.949378 3.830039 3 9 0 3.886685 9.618555 3.858084 4 8 0 3.104094 5.630772 4.900757 5 1 0 3.259493 5.388350 3.966182 6 7 0 5.281271 7.428691 0.957488 7 7 0 4.376829 6.028879 2.470979 8 7 0 4.959889 7.077843 3.090267 9 7 0 2.045530 7.545525 8.477218 10 7 0 -0.362080 9.394118 15.463709 11 6 0 4.592471 6.285993 1.193330 12 6 0 5.490428 7.901351 2.173727 13 6 0 4.932934 7.176721 4.541274 14 6 0 3.528686 6.933774 5.059551 15 6 0 2.414500 8.012837 4.918584 16 6 0 1.056030 7.523332 4.579234 17 6 0 0.112338 8.380443 4.146432 18 6 0 0.347006 9.811574 4.260709 19 6 0 1.636145 10.187597 4.203220 20 6 0 2.660897 9.352325 4.356314 21 6 0 3.059347 7.586273 6.291722 22 6 0 2.276070 6.926762 7.357080 23 6 0 0.975927 5.536116 8.857415 24 6 0 1.308885 6.770026 9.345531 25 6 0 0.949585 7.317670 10.667246 26 6 0 0.334626 6.521067 11.642171 27 6 0 -0.006400 7.050532 12.876475 28 6 0 0.270960 8.394683 13.152901 29 6 0 0.890061 9.199497 12.190646 30 6 0 1.225440 8.659663 10.957974 31 6 0 -0.079701 8.948473 14.433011 32 1 0 4.240162 5.626627 0.413495 33 1 0 6.002647 8.815449 2.436782 34 1 0 0.824402 6.471845 4.695387 35 1 0 -0.477013 10.448599 4.576586 36 1 0 3.686050 8.378496 6.689133 37 1 0 0.399308 4.753534 9.328246 38 1 0 0.125920 5.475448 11.443470 39 1 0 -0.481462 6.430885 13.628536 40 1 0 1.103126 10.239272 12.412107 41 1 0 1.704694 9.273136 10.204432 42 1 0 5.314111 8.155711 4.821081 43 1 0 5.575876 6.399903 4.964203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122060 0.000000 3 F 5.948766 5.275394 0.000000 4 O 2.827018 4.934069 4.195478 0.000000 5 H 3.702182 5.073097 4.277814 0.977930 0.000000 6 N 7.609709 7.033361 3.892793 4.849946 4.159665 7 N 5.593561 5.976962 3.879443 2.771672 1.973411 8 N 5.646102 6.184065 2.862957 2.969152 2.552050 9 N 2.567210 5.636022 5.387365 4.192602 5.145538 10 N 9.353634 11.747355 12.360942 11.736826 12.702563 11 C 6.846682 6.505687 4.324930 4.048406 3.204887 12 C 6.914550 6.812611 2.890993 4.276309 3.808562 13 C 4.691263 6.140991 2.742980 2.421537 2.515831 14 C 3.350535 4.912340 2.963062 1.379605 1.912134 15 C 3.671663 3.696575 2.422875 2.479938 2.917022 16 C 3.528520 2.338260 3.594805 2.807085 3.128775 17 C 4.628044 1.341141 3.982683 4.132832 4.346228 18 C 5.557208 2.407969 3.567729 5.048792 5.304172 19 C 5.759087 3.568190 2.346883 4.837984 5.071905 20 C 5.091409 4.064756 1.349692 3.787189 4.027856 21 C 2.868256 4.861953 3.276775 2.400161 3.206098 22 C 1.743937 5.000274 4.699234 2.898058 3.851237 23 C 1.714405 5.956608 7.080405 4.493684 5.400062 24 C 2.543601 6.139978 6.698599 4.927138 5.886535 25 C 3.989322 7.170753 7.764361 6.382784 7.345898 26 C 4.702002 8.073316 9.099646 7.342292 8.292087 27 C 6.078083 9.158639 10.152941 8.677728 9.634429 28 C 6.764621 9.436215 10.048132 9.152253 10.117568 29 C 6.301511 8.688684 8.864928 8.413099 9.369144 30 C 4.985031 7.536696 7.642652 7.028044 7.982733 31 C 8.198353 10.700394 11.314163 10.583362 11.548991 32 H 7.358986 6.765612 5.284470 4.628842 3.693246 33 H 7.415757 7.306785 2.672522 4.961346 4.648544 34 H 2.934997 2.589071 4.469948 2.438560 2.763218 35 H 6.161308 2.685849 4.499675 6.011728 6.319825 36 H 3.746357 5.606566 3.097230 3.329708 4.066619 37 H 2.445289 6.537943 8.108816 5.261946 6.110269 38 H 4.423423 8.101296 9.425856 7.190323 8.107817 39 H 6.776777 9.935845 11.167079 9.469452 10.413583 40 H 7.129247 9.155714 9.016917 9.036732 9.975721 41 H 4.920660 7.095812 6.719860 6.584383 7.511639 42 H 5.275676 6.510884 2.259385 3.356463 3.551140 43 H 4.719975 6.963460 3.799551 2.589459 2.717520 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350482 0.000000 9 N 8.187185 6.618919 6.142593 0.000000 10 N 15.688873 14.233522 13.667133 7.617410 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422442 12 C 1.321511 2.198775 1.341523 7.192214 14.598076 13 C 3.609480 2.431648 1.454621 4.895383 12.339109 14 C 4.488141 2.870346 2.438683 3.775505 11.377076 15 C 4.924417 3.711819 3.270468 3.608101 10.991678 16 C 5.565848 4.207830 4.201856 4.021677 11.134751 17 C 6.147607 5.150037 5.129425 4.815602 11.372483 18 C 6.398153 5.809594 5.488342 5.079263 11.233178 19 C 5.606539 5.273229 4.685777 5.041349 11.463905 20 C 4.703057 4.188581 3.472968 4.541481 11.511488 21 C 5.780643 4.331203 3.757642 2.409539 9.954888 22 C 7.087873 5.393827 5.042955 1.300279 8.874971 23 C 9.193839 7.252277 7.176968 2.307883 7.766438 24 C 9.304458 7.564459 7.249338 1.377683 6.863679 25 C 10.632743 8.976958 8.576168 2.459519 5.388707 26 C 11.809129 10.034562 9.738486 3.740807 4.831560 27 C 13.044719 11.337143 10.974271 4.879436 3.508943 28 C 13.219851 11.685832 11.179299 5.072690 2.596043 29 C 12.190255 10.801958 10.192242 4.226142 3.509797 30 C 10.861619 9.427692 8.851501 2.840423 4.833352 31 C 14.582162 13.094843 12.552073 6.477371 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182816 33 H 2.152160 3.226364 2.129239 7.332008 14.510183 34 H 5.895009 4.214731 4.477265 4.116575 11.220703 35 H 7.441475 6.894004 6.567422 5.477772 10.938674 36 H 6.024833 4.877571 4.033137 2.565618 9.716585 37 H 10.052841 8.029278 8.069306 3.351046 7.730371 38 H 11.846882 9.943949 9.783196 4.094969 5.635285 39 H 13.955649 12.176029 11.877792 5.845013 3.487529 40 H 12.512575 11.281426 10.571941 4.860838 3.489038 41 H 10.084634 8.801807 8.125696 2.466592 5.652096 42 H 3.931537 3.305282 2.069538 4.941992 12.125111 43 H 4.147163 2.791333 2.085828 5.110486 12.428366 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061886 3.621135 1.516426 0.000000 15 C 4.647910 4.124076 2.680291 1.557452 0.000000 16 C 5.049927 5.058977 3.892552 2.586950 1.483312 17 C 5.760133 5.748474 4.984274 3.820742 2.455872 18 C 6.313676 5.870199 5.296404 4.363824 2.818295 19 C 5.746461 4.919478 4.477552 3.860360 2.418091 20 C 4.810181 3.856846 3.151129 2.664017 1.473462 21 C 5.480401 4.792423 2.596561 1.471149 1.575846 22 C 6.615747 6.176494 3.879455 2.616818 2.673010 23 C 8.507638 8.405162 6.081000 4.784746 4.870115 24 C 8.801966 8.378542 6.031585 4.829488 4.729145 25 C 10.202453 9.648824 7.308520 6.184285 5.972967 26 C 11.285512 10.869173 8.485108 7.328249 7.194294 27 C 12.578951 12.061833 9.689609 8.579905 8.373458 28 C 12.890050 12.166696 9.868007 8.845867 8.517309 29 C 11.964000 11.098974 8.885344 7.934000 7.524291 30 C 10.598089 9.794292 7.557690 6.563157 6.189223 31 C 14.290106 13.506030 11.229963 10.244082 9.880322 32 H 1.080290 3.136232 4.463326 4.878592 5.415059 33 H 3.151653 1.080343 2.873778 4.066952 4.436026 34 H 5.147552 5.493092 4.171407 2.767516 2.225508 35 H 7.380608 6.919000 6.322496 5.350969 3.796149 36 H 5.950128 4.885933 2.759036 2.183466 2.210291 37 H 9.279435 9.328205 7.024294 5.724353 5.842018 38 H 11.210371 10.981397 8.581493 7.379699 7.365465 39 H 13.431311 13.001476 10.604257 9.474264 9.314098 40 H 12.396164 11.381507 9.273438 8.418416 7.926512 41 H 9.922814 8.983641 6.847470 5.938801 5.480179 42 H 4.144537 2.665384 1.087203 2.176635 2.904766 43 H 3.898659 3.169922 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730662 4.053859 3.626877 2.650190 22 C 3.092059 4.135600 4.650908 4.581418 3.877634 23 C 4.717868 5.570399 6.309104 6.613146 6.136977 24 C 4.832079 5.572773 6.002636 6.183061 5.778277 25 C 6.092415 6.659691 6.901187 7.105735 6.848085 26 C 7.170080 7.726111 8.081682 8.394962 8.155444 27 C 8.378335 8.831557 9.054262 9.368270 9.219862 28 C 8.653517 9.007877 9.004691 9.229034 9.165633 29 C 7.795555 8.123120 7.972042 8.082819 8.033428 30 C 6.481379 6.907537 6.852146 6.937576 6.791335 31 C 10.020870 10.304040 10.217766 10.446443 10.450540 32 H 5.575801 6.209448 6.889955 6.476524 5.649843 33 H 5.543346 6.148811 6.025383 4.906060 3.891032 34 H 1.082944 2.109770 3.401564 3.835096 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478503 4.385972 4.370374 3.695229 2.727879 37 H 5.536803 6.331510 7.160059 7.571308 7.140292 38 H 7.223342 7.854040 8.393028 8.769626 8.466644 39 H 9.243765 9.698642 9.993578 10.365024 10.216816 40 H 8.290503 8.529847 8.197556 8.226336 8.252825 41 H 5.926671 6.327074 6.120546 6.070872 5.926304 42 H 4.311571 5.250153 5.265741 4.247087 2.947446 43 H 4.673254 5.868692 6.282952 5.517899 4.193260 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405821 3.778389 2.421975 28 C 7.450128 6.306093 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421893 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831183 7.726951 6.621616 5.705809 4.230831 32 H 6.307780 7.332215 9.053353 9.470005 10.900776 33 H 5.003444 6.454753 8.788996 8.599183 9.773295 34 H 2.963986 3.065763 4.268609 4.684813 6.032759 35 H 4.862144 5.264404 6.676003 6.282051 6.995287 36 H 1.085500 2.131133 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951569 6.156445 5.896752 4.634856 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751547 4.143827 6.478743 6.199403 7.343639 43 H 3.082645 4.110007 6.087919 6.127009 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438168 2.455942 3.723262 32 H 11.922097 13.243362 13.627515 12.754993 11.378659 33 H 11.051237 12.174184 12.159954 11.019251 9.770194 34 H 6.964202 8.243501 8.690981 7.976421 6.645854 35 H 8.124454 8.980896 8.850493 7.836010 6.842569 36 H 6.262162 7.326723 7.310500 6.225612 4.935247 37 H 2.912491 4.246260 5.282274 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716924 9.742161 8.658649 7.391391 43 H 8.490032 9.705110 9.958718 9.056273 7.743262 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450730 4.167568 0.000000 34 H 10.088230 5.542238 6.116208 0.000000 35 H 9.977843 7.926819 7.016546 4.185972 0.000000 36 H 8.629797 6.874842 4.862102 3.974842 5.106787 37 H 6.624619 9.746139 9.766721 4.959504 7.468599 38 H 4.587105 11.773282 11.261081 6.856917 8.499992 39 H 2.673357 14.056239 13.152382 9.028184 9.903527 40 H 2.673817 13.231937 11.204449 8.591795 7.996002 41 H 4.601125 10.751188 8.889221 6.242733 6.149326 42 H 11.050379 5.193885 2.567921 4.796738 6.233316 43 H 11.319854 4.805312 3.522052 4.759617 7.292438 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611047 2.251682 0.000000 39 H 8.325662 4.699122 2.460952 0.000000 40 H 6.548772 6.332367 4.958549 4.300514 0.000000 41 H 4.133216 4.785241 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829336 10.683395 8.927334 43 H 3.234449 6.967945 8.516897 10.571800 9.498290 41 42 43 41 H 0.000000 42 H 6.577005 0.000000 43 H 7.120500 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488161152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000015 0.000007 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2830 1362. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000000280 -0.000000773 2 9 -0.000000368 0.000000613 0.000000366 3 9 -0.000000507 0.000001454 0.000000622 4 8 0.000000049 0.000000977 -0.000000803 5 1 0.000000165 0.000001205 -0.000000974 6 7 -0.000000562 0.000002651 -0.000000214 7 7 -0.000000142 0.000002083 -0.000000846 8 7 -0.000000077 0.000001900 -0.000000320 9 7 0.000000086 -0.000000652 0.000000118 10 7 0.000000409 -0.000003622 0.000000871 11 6 -0.000000284 0.000002394 -0.000000850 12 6 -0.000000490 0.000002460 -0.000000076 13 6 -0.000000120 0.000001333 -0.000000406 14 6 0.000000026 0.000001005 -0.000000428 15 6 -0.000000384 0.000000660 0.000000090 16 6 -0.000000102 0.000000634 0.000000140 17 6 -0.000000331 0.000000814 0.000000509 18 6 -0.000000530 0.000000623 0.000000944 19 6 -0.000000616 0.000000859 0.000001030 20 6 -0.000000585 0.000001214 0.000000605 21 6 -0.000000005 0.000000357 -0.000000053 22 6 0.000000049 -0.000000126 -0.000000277 23 6 0.000000425 -0.000000838 -0.000000624 24 6 0.000000393 -0.000001034 -0.000000285 25 6 0.000000366 -0.000001628 -0.000000036 26 6 0.000000575 -0.000002018 -0.000000233 27 6 0.000000617 -0.000002460 -0.000000018 28 6 0.000000392 -0.000002610 0.000000519 29 6 0.000000132 -0.000002315 0.000000831 30 6 0.000000151 -0.000001696 0.000000497 31 6 0.000000507 -0.000003258 0.000000529 32 1 -0.000000254 0.000002790 -0.000000937 33 1 -0.000000602 0.000002301 0.000000117 34 1 -0.000000017 0.000000614 -0.000000292 35 1 -0.000000683 0.000000487 0.000001293 36 1 -0.000000104 0.000000346 0.000000169 37 1 0.000000656 -0.000001207 -0.000000926 38 1 0.000000705 -0.000002065 -0.000000634 39 1 0.000000746 -0.000002951 -0.000000225 40 1 0.000000049 -0.000002244 0.000001079 41 1 0.000000026 -0.000001304 0.000000669 42 1 -0.000000229 0.000001287 -0.000000057 43 1 -0.000000005 0.000001249 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000046 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 2.27D-11 DEPred=-1.32D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.48237214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708360D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 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2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00834 -0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.874227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606860 5.318263 7.278285 2 9 0 -1.117586 7.949365 3.830043 3 9 0 3.886695 9.618559 3.858109 4 8 0 3.104102 5.630769 4.900758 5 1 0 3.259499 5.388348 3.966182 6 7 0 5.281233 7.428712 0.957480 7 7 0 4.376818 6.028886 2.470972 8 7 0 4.959882 7.077848 3.090260 9 7 0 2.045540 7.545521 8.477222 10 7 0 -0.362114 9.394135 15.463691 11 6 0 4.592442 6.286009 1.193322 12 6 0 5.490404 7.901365 2.173718 13 6 0 4.932940 7.176716 4.541267 14 6 0 3.528695 6.933771 5.059553 15 6 0 2.414508 8.012833 4.918594 16 6 0 1.056039 7.523326 4.579244 17 6 0 0.112346 8.380434 4.146437 18 6 0 0.347012 9.811565 4.260709 19 6 0 1.636150 10.187593 4.203225 20 6 0 2.660903 9.352324 4.356326 21 6 0 3.059361 7.586266 6.291728 22 6 0 2.276088 6.926754 7.357088 23 6 0 0.975951 5.536105 8.857425 24 6 0 1.308898 6.770021 9.345536 25 6 0 0.949590 7.317668 10.667247 26 6 0 0.334603 6.521075 11.642163 27 6 0 -0.006430 7.050544 12.876462 28 6 0 0.270948 8.394690 13.152894 29 6 0 0.890074 9.199495 12.190648 30 6 0 1.225462 8.659657 10.957980 31 6 0 -0.079725 8.948485 14.432998 32 1 0 4.240123 5.626648 0.413487 33 1 0 6.002621 8.815464 2.436773 34 1 0 0.824412 6.471840 4.695403 35 1 0 -0.477010 10.448589 4.576579 36 1 0 3.686065 8.378490 6.689137 37 1 0 0.399338 4.753520 9.328259 38 1 0 0.125881 5.475460 11.443457 39 1 0 -0.481513 6.430905 13.628516 40 1 0 1.103153 10.239266 12.412112 41 1 0 1.704736 9.273123 10.204445 42 1 0 5.314125 8.155702 4.821078 43 1 0 5.575883 6.399892 4.964187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122078 0.000000 3 F 5.948764 5.275399 0.000000 4 O 2.827018 4.934062 4.195479 0.000000 5 H 3.702182 5.073088 4.277820 0.977931 0.000000 6 N 7.609704 7.033320 3.892791 4.849943 4.159661 7 N 5.593560 5.976939 3.879449 2.771672 1.973410 8 N 5.646100 6.184048 2.862960 2.969152 2.552049 9 N 2.567209 5.636021 5.387350 4.192603 5.145539 10 N 9.353633 11.747335 12.360917 11.736828 12.702564 11 C 6.846679 6.505649 4.324935 4.048404 3.204885 12 C 6.914545 6.812580 2.890988 4.276306 3.808559 13 C 4.691261 6.140985 2.742978 2.421536 2.515828 14 C 3.350535 4.912338 2.963059 1.379605 1.912135 15 C 3.671668 3.696574 2.422874 2.479937 2.917023 16 C 3.528530 2.338260 3.594809 2.807081 3.128772 17 C 4.628060 1.341141 3.982687 4.132827 4.346221 18 C 5.557225 2.407968 3.567730 5.048788 5.304166 19 C 5.759100 3.568192 2.346883 4.837983 5.071904 20 C 5.091414 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861957 3.276766 2.400160 3.206098 22 C 1.743937 5.000280 4.699225 2.898058 3.851237 23 C 1.714405 5.956618 7.080397 4.493685 5.400063 24 C 2.543601 6.139979 6.698586 4.927139 5.886536 25 C 3.989321 7.170748 7.764344 6.382785 7.345899 26 C 4.702002 8.073295 9.099630 7.342296 8.292091 27 C 6.078083 9.158616 10.152921 8.677732 9.634432 28 C 6.764621 9.436202 10.048110 9.152255 10.117569 29 C 6.301511 8.688685 8.864905 8.413098 9.369143 30 C 4.985031 7.536702 7.642632 7.028043 7.982732 31 C 8.198353 10.700376 11.314139 10.583363 11.548992 32 H 7.358983 6.765569 5.284476 4.628840 3.693244 33 H 7.415752 7.306756 2.672508 4.961343 4.648541 34 H 2.935004 2.589070 4.469953 2.438556 2.763217 35 H 6.161329 2.685848 4.499675 6.011726 6.319821 36 H 3.746356 5.606571 3.097214 3.329708 4.066619 37 H 2.445288 6.537956 8.108810 5.261946 6.110269 38 H 4.423423 8.101265 9.425842 7.190329 8.107823 39 H 6.776777 9.935813 11.167060 9.469457 10.413587 40 H 7.129247 9.155722 9.016892 9.036729 9.975719 41 H 4.920661 7.095833 6.719840 6.584380 7.511637 42 H 5.275675 6.510886 2.259384 3.356463 3.551139 43 H 4.719969 6.963453 3.799550 2.589454 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618919 6.142594 0.000000 10 N 15.688863 14.233522 13.667136 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422435 12 C 1.321511 2.198775 1.341523 7.192209 14.598072 13 C 3.609480 2.431648 1.454621 4.895389 12.339120 14 C 4.488136 2.870346 2.438682 3.775506 11.377077 15 C 4.924402 3.711814 3.270464 3.608096 10.991665 16 C 5.565824 4.207819 4.201847 4.021670 11.134732 17 C 6.147569 5.150018 5.129410 4.815601 11.372464 18 C 6.398113 5.809575 5.488327 5.079265 11.233161 19 C 5.606507 5.273216 4.685766 5.041349 11.463888 20 C 4.703038 4.188576 3.472963 4.541474 11.511469 21 C 5.780635 4.331201 3.757641 2.409539 9.954888 22 C 7.087866 5.393826 5.042955 1.300279 8.874970 23 C 9.193832 7.252277 7.176968 2.307883 7.766438 24 C 9.304451 7.564460 7.249339 1.377683 6.863678 25 C 10.632735 8.976959 8.576170 2.459519 5.388706 26 C 11.809124 10.034565 9.738493 3.740808 4.831560 27 C 13.044713 11.337146 10.974277 4.879436 3.508943 28 C 13.219841 11.685832 11.179301 5.072689 2.596043 29 C 12.190243 10.801956 10.192241 4.226140 3.509796 30 C 10.861608 9.427689 8.851499 2.840421 4.833351 31 C 14.582152 13.094842 12.552076 6.477370 1.157876 32 H 2.151109 2.100886 3.128762 8.574502 16.182805 33 H 2.152160 3.226364 2.129239 7.332003 14.510179 34 H 5.894992 4.214724 4.477259 4.116564 11.220681 35 H 7.441432 6.893984 6.567408 5.477780 10.938659 36 H 6.024826 4.877571 4.033137 2.565621 9.716589 37 H 10.052835 8.029277 8.069305 3.351046 7.730372 38 H 11.846881 9.943956 9.783206 4.094972 5.635285 39 H 13.955645 12.176034 11.877801 5.845015 3.487529 40 H 12.512560 11.281421 10.571937 4.860835 3.489038 41 H 10.084619 8.801801 8.125690 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.942000 12.125123 43 H 4.147166 2.791330 2.085828 5.110499 12.428390 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621130 1.516426 0.000000 15 C 4.647899 4.124064 2.680293 1.557453 0.000000 16 C 5.049908 5.058958 3.892550 2.586948 1.483311 17 C 5.760100 5.748446 4.984271 3.820740 2.455871 18 C 6.313643 5.870168 5.296403 4.363824 2.818295 19 C 5.746437 4.919452 4.477553 3.860361 2.418093 20 C 4.810169 3.856830 3.151131 2.664018 1.473462 21 C 5.480397 4.792417 2.596564 1.471149 1.575847 22 C 6.615743 6.176489 3.879458 2.616818 2.673010 23 C 8.507634 8.405158 6.081002 4.784747 4.870115 24 C 8.801961 8.378538 6.031590 4.829489 4.729141 25 C 10.202448 9.648820 7.308528 6.184286 5.972960 26 C 11.285509 10.869173 8.485122 7.328253 7.194285 27 C 12.578947 12.061833 9.689622 8.579908 8.373447 28 C 12.890043 12.166692 9.868017 8.845867 8.517298 29 C 11.963992 11.098966 8.885349 7.933999 7.524283 30 C 10.598081 9.794284 7.557693 6.563155 6.189216 31 C 14.290099 13.506025 11.229973 10.244083 9.880310 32 H 1.080290 3.136232 4.463326 4.878589 5.415047 33 H 3.151653 1.080343 2.873779 4.066947 4.436012 34 H 5.147539 5.493079 4.171405 2.767514 2.225507 35 H 7.380572 6.918969 6.322497 5.350971 3.796150 36 H 5.950124 4.885927 2.759040 2.183466 2.210291 37 H 9.279431 9.328201 7.024295 5.724353 5.842018 38 H 11.210372 10.981402 8.581511 7.379705 7.365455 39 H 13.431309 13.001478 10.604274 9.474269 9.314085 40 H 12.396154 11.381496 9.273439 8.418413 7.926504 41 H 9.922804 8.983628 6.847467 5.938797 5.480176 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898659 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626883 2.650190 22 C 3.092059 4.135606 4.650917 4.581424 3.877633 23 C 4.717869 5.570406 6.309114 6.613152 6.136976 24 C 4.832074 5.572773 6.002640 6.183062 5.778271 25 C 6.092405 6.659685 6.901185 7.105731 6.848075 26 C 7.170063 7.726094 8.081667 8.394950 8.155431 27 C 8.378317 8.831538 9.054245 9.368255 9.219847 28 C 8.653503 9.007865 9.004681 9.229023 9.165618 29 C 7.795547 8.123118 7.972044 8.082815 8.033417 30 C 6.481375 6.907540 6.852154 6.937577 6.791326 31 C 10.020853 10.304024 10.217753 10.446428 10.450523 32 H 5.575779 6.209412 6.889917 6.476497 5.649830 33 H 5.543327 6.148783 6.025353 4.906033 3.891013 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370382 3.695235 2.727877 37 H 5.536806 6.331520 7.160071 7.571316 7.140293 38 H 7.223321 7.854016 8.393008 8.769611 8.466631 39 H 9.243742 9.698616 9.993554 10.365005 10.216798 40 H 8.290498 8.529850 8.197564 8.226335 8.252814 41 H 5.926675 6.327089 6.120566 6.070882 5.926299 42 H 4.311575 5.250157 5.265749 4.247096 2.947454 43 H 4.673250 5.868687 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764627 2.421892 30 C 5.127306 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307774 7.332210 9.053348 9.469999 10.900768 33 H 5.003437 6.454748 8.788992 8.599179 9.773291 34 H 2.963984 3.065759 4.268606 4.684803 6.032745 35 H 4.862155 5.264418 6.676019 6.282060 6.995290 36 H 1.085500 2.131135 4.486129 3.910826 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896753 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143830 6.478746 6.199409 7.343648 43 H 3.082650 4.110013 6.087923 6.127020 7.400662 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922091 13.243355 13.627505 12.754982 11.378649 33 H 11.051238 12.174184 12.159950 11.019242 9.770184 34 H 6.964181 8.243478 8.690963 7.976410 6.645845 35 H 8.124442 8.980880 8.850487 7.836019 6.842585 36 H 6.262169 7.326729 7.310503 6.225612 4.935246 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602026 9.716939 9.742172 8.658654 7.391394 43 H 8.490057 9.705136 9.958739 9.056286 7.743272 31 32 33 34 35 31 C 0.000000 32 H 15.041355 0.000000 33 H 13.450726 4.167569 0.000000 34 H 10.088210 5.542223 6.116195 0.000000 35 H 9.977832 7.926778 7.016515 4.185971 0.000000 36 H 8.629800 6.874838 4.862096 3.974840 5.106800 37 H 6.624620 9.746134 9.766716 4.959503 7.468618 38 H 4.587105 11.773279 11.261087 6.856891 8.499971 39 H 2.673357 14.056232 13.152385 9.028157 9.903502 40 H 2.673816 13.231925 11.204436 8.591787 7.996018 41 H 4.601124 10.751178 8.889207 6.242732 6.149358 42 H 11.050390 5.193886 2.567922 4.796740 6.233327 43 H 11.319876 4.805312 3.522061 4.759611 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611057 2.251675 0.000000 39 H 8.325670 4.699120 2.460952 0.000000 40 H 6.548769 6.332370 4.958548 4.300514 0.000000 41 H 4.133210 4.785245 4.295367 4.958039 2.483773 42 H 2.487942 7.486298 8.829354 10.683413 8.927336 43 H 3.234457 6.967946 8.516927 10.571831 9.498300 41 42 43 41 H 0.000000 42 H 6.577002 0.000000 43 H 7.120501 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267969 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5495844248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000039 -0.000021 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2049 654. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000000136 -0.000000862 2 9 -0.000000367 0.000000618 0.000000408 3 9 -0.000000683 0.000001396 0.000000656 4 8 0.000000260 0.000000924 -0.000000854 5 1 0.000000072 0.000001330 -0.000000836 6 7 -0.000000411 0.000002829 -0.000000311 7 7 -0.000000203 0.000001733 -0.000000784 8 7 -0.000000344 0.000002001 -0.000000465 9 7 0.000000227 -0.000000575 -0.000000160 10 7 0.000000498 -0.000003615 0.000000978 11 6 -0.000000180 0.000002754 -0.000000521 12 6 -0.000000378 0.000002204 -0.000000474 13 6 -0.000000316 0.000001372 -0.000000231 14 6 -0.000000204 0.000000799 -0.000000281 15 6 -0.000000147 0.000000991 0.000000219 16 6 -0.000000259 0.000000783 0.000000036 17 6 -0.000000210 0.000000575 0.000000482 18 6 -0.000000698 0.000000749 0.000001017 19 6 -0.000000684 0.000001131 0.000000971 20 6 -0.000000352 0.000000698 0.000000671 21 6 -0.000000032 0.000000364 -0.000000143 22 6 0.000000234 -0.000000176 -0.000000313 23 6 0.000000552 -0.000001008 -0.000000770 24 6 0.000000274 -0.000001065 -0.000000121 25 6 0.000000333 -0.000001559 0.000000048 26 6 0.000000580 -0.000002124 -0.000000262 27 6 0.000000595 -0.000002568 0.000000052 28 6 0.000000399 -0.000002652 0.000000475 29 6 0.000000167 -0.000002124 0.000000710 30 6 0.000000142 -0.000001657 0.000000482 31 6 0.000000354 -0.000003230 0.000000614 32 1 -0.000000186 0.000002768 -0.000000856 33 1 -0.000000565 0.000002267 0.000000168 34 1 0.000000008 0.000000680 -0.000000332 35 1 -0.000000626 0.000000432 0.000001288 36 1 -0.000000192 0.000000267 0.000000161 37 1 0.000000649 -0.000001187 -0.000000898 38 1 0.000000762 -0.000002022 -0.000000607 39 1 0.000000796 -0.000002958 -0.000000214 40 1 0.000000024 -0.000002266 0.000001069 41 1 -0.000000013 -0.000001305 0.000000648 42 1 -0.000000297 0.000001293 -0.000000072 43 1 0.000000100 0.000001268 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000080 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -4.87D-11 DEPred=-8.87D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.11472001D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10358 0.89642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 -0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 -0.00000 0.00000 2.74906 R29 2.53996 0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51499 0.00000 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-0.00000 0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.340667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606827 5.318278 7.278274 2 9 0 -1.117587 7.949366 3.830010 3 9 0 3.886694 9.618560 3.858107 4 8 0 3.104093 5.630773 4.900759 5 1 0 3.259499 5.388348 3.966186 6 7 0 5.281254 7.428702 0.957491 7 7 0 4.376834 6.028878 2.470982 8 7 0 4.959888 7.077846 3.090271 9 7 0 2.045528 7.545525 8.477221 10 7 0 -0.362071 9.394116 15.463715 11 6 0 4.592467 6.285996 1.193333 12 6 0 5.490413 7.901361 2.173730 13 6 0 4.932935 7.176720 4.541277 14 6 0 3.528686 6.933775 5.059554 15 6 0 2.414500 8.012838 4.918587 16 6 0 1.056033 7.523329 4.579229 17 6 0 0.112344 8.380436 4.146412 18 6 0 0.347008 9.811567 4.260681 19 6 0 1.636146 10.187595 4.203205 20 6 0 2.660898 9.352326 4.356317 21 6 0 3.059345 7.586273 6.291725 22 6 0 2.276068 6.926762 7.357083 23 6 0 0.975923 5.536117 8.857417 24 6 0 1.308883 6.770027 9.345533 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334618 6.521069 11.642171 27 6 0 -0.006405 7.050534 12.876476 28 6 0 0.270965 8.394682 13.152906 29 6 0 0.890073 9.199493 12.190654 30 6 0 1.225449 8.659661 10.957981 31 6 0 -0.079694 8.948471 14.433016 32 1 0 4.240158 5.626630 0.413499 33 1 0 6.002623 8.815464 2.436784 34 1 0 0.824405 6.471844 4.695389 35 1 0 -0.477017 10.448593 4.576543 36 1 0 3.686048 8.378497 6.689136 37 1 0 0.399305 4.753535 9.328248 38 1 0 0.125904 5.475452 11.443467 39 1 0 -0.481472 6.430889 13.628535 40 1 0 1.103146 10.239266 12.412117 41 1 0 1.704709 9.273131 10.204441 42 1 0 5.314116 8.155707 4.821087 43 1 0 5.575875 6.399898 4.964204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122068 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702184 5.073089 4.277821 0.977930 0.000000 6 N 7.609705 7.033322 3.892795 4.849942 4.159661 7 N 5.593563 5.976947 3.879455 2.771673 1.973411 8 N 5.646102 6.184049 2.862961 2.969151 2.552048 9 N 2.567210 5.636041 5.387353 4.192602 5.145539 10 N 9.353633 11.747391 12.360926 11.736826 12.702563 11 C 6.846680 6.505657 4.324941 4.048405 3.204885 12 C 6.914545 6.812579 2.890988 4.276305 3.808558 13 C 4.691263 6.140985 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479938 2.917025 16 C 3.528522 2.338260 3.594809 2.807081 3.128775 17 C 4.628051 1.341141 3.982687 4.132826 4.346223 18 C 5.557218 2.407968 3.567730 5.048789 5.304168 19 C 5.759094 3.568192 2.346883 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000285 4.699226 2.898058 3.851238 23 C 1.714405 5.956624 7.080397 4.493685 5.400064 24 C 2.543601 6.139999 6.698589 4.927139 5.886537 25 C 3.989321 7.170779 7.764349 6.382784 7.345899 26 C 4.702002 8.073339 9.099634 7.342292 8.292089 27 C 6.078083 9.158666 10.152928 8.677729 9.634431 28 C 6.764621 9.436248 10.048117 9.152253 10.117569 29 C 6.301511 8.688722 8.864913 8.413098 9.369145 30 C 4.985031 7.536730 7.642638 7.028044 7.982734 31 C 8.198353 10.700429 11.314148 10.583361 11.548992 32 H 7.358985 6.765581 5.284484 4.628841 3.693245 33 H 7.415751 7.306750 2.672504 4.961341 4.648540 34 H 2.934995 2.589070 4.469953 2.438557 2.763220 35 H 6.161322 2.685848 4.499675 6.011727 6.319823 36 H 3.746357 5.606573 3.097214 3.329707 4.066619 37 H 2.445289 6.537960 8.108810 5.261947 6.110271 38 H 4.423423 8.101312 9.425846 7.190324 8.107820 39 H 6.776777 9.935870 11.167067 9.469452 10.413584 40 H 7.129247 9.155756 9.016901 9.036730 9.975721 41 H 4.920660 7.095849 6.719846 6.584382 7.511640 42 H 5.275677 6.510884 2.259381 3.356463 3.551138 43 H 4.719975 6.963453 3.799549 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618920 6.142592 0.000000 10 N 15.688865 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895384 12.339107 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924406 3.711822 3.270466 3.608101 10.991679 16 C 5.565827 4.207828 4.201849 4.021682 11.134760 17 C 6.147572 5.150026 5.129411 4.815619 11.372509 18 C 6.398116 5.809584 5.488329 5.079284 11.233211 19 C 5.606510 5.273224 4.685768 5.041363 11.463925 20 C 4.703042 4.188583 3.472965 4.541482 11.511489 21 C 5.780636 4.331204 3.757641 2.409539 9.954887 22 C 7.087867 5.393829 5.042955 1.300279 8.874970 23 C 9.193833 7.252279 7.176968 2.307883 7.766438 24 C 9.304452 7.564461 7.249337 1.377683 6.863678 25 C 10.632736 8.976960 8.576167 2.459519 5.388706 26 C 11.809123 10.034564 9.738486 3.740807 4.831560 27 C 13.044713 11.337145 10.974270 4.879436 3.508943 28 C 13.219843 11.685833 11.179297 5.072689 2.596043 29 C 12.190247 10.801959 10.192239 4.226141 3.509796 30 C 10.861611 9.427693 8.851499 2.840422 4.833351 31 C 14.582154 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.331999 14.510172 34 H 5.894994 4.214731 4.477260 4.116575 11.220706 35 H 7.441435 6.893993 6.567410 5.477803 10.938722 36 H 6.024827 4.877572 4.033136 2.565618 9.716583 37 H 10.052836 8.029280 8.069306 3.351046 7.730371 38 H 11.846878 9.943952 9.783197 4.094970 5.635285 39 H 13.955643 12.176031 11.877792 5.845013 3.487529 40 H 12.512566 11.281426 10.571937 4.860836 3.489038 41 H 10.084625 8.801807 8.125692 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125109 43 H 4.147166 2.791327 2.085828 5.110489 12.428366 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647907 4.124065 2.680293 1.557453 0.000000 16 C 5.049916 5.058958 3.892550 2.586948 1.483311 17 C 5.760109 5.748445 4.984270 3.820740 2.455872 18 C 6.313651 5.870167 5.296403 4.363825 2.818296 19 C 5.746445 4.919452 4.477553 3.860361 2.418093 20 C 4.810177 3.856830 3.151130 2.664018 1.473462 21 C 5.480399 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176488 3.879456 2.616818 2.673010 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801964 8.378536 6.031585 4.829488 4.729146 25 C 10.202451 9.648818 7.308520 6.184285 5.972968 26 C 11.285511 10.869168 8.485110 7.328250 7.194294 27 C 12.578949 12.061828 9.689609 8.579905 8.373458 28 C 12.890047 12.166689 9.868006 8.845866 8.517310 29 C 11.963998 11.098966 8.885342 7.933999 7.524293 30 C 10.598086 9.794284 7.557688 6.563156 6.189225 31 C 14.290103 13.506022 11.229962 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415057 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147545 5.493079 4.171405 2.767514 2.225507 35 H 7.380581 6.918968 6.322497 5.350972 3.796151 36 H 5.950126 4.885927 2.759038 2.183465 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842018 38 H 11.210371 10.981394 8.581496 7.379700 7.365464 39 H 13.431310 13.001471 10.604259 9.474265 9.314097 40 H 12.396161 11.381497 9.273435 8.418414 7.926514 41 H 9.922811 8.983631 6.847467 5.938799 5.480182 42 H 4.144538 2.665385 1.087203 2.176636 2.904770 43 H 3.898657 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053868 3.626884 2.650190 22 C 3.092062 4.135611 4.650923 4.581428 3.877635 23 C 4.717872 5.570412 6.309120 6.613156 6.136977 24 C 4.832085 5.572790 6.002657 6.183075 5.778278 25 C 6.092422 6.659712 6.901213 7.105751 6.848086 26 C 7.170085 7.726129 8.081704 8.394976 8.155444 27 C 8.378342 8.831577 9.054288 9.368285 9.219862 28 C 8.653526 9.007902 9.004722 9.229053 9.165634 29 C 7.795566 8.123149 7.972078 8.082841 8.033431 30 C 6.481390 6.907564 6.852180 6.937597 6.791338 31 C 10.020879 10.304066 10.217799 10.446462 10.450541 32 H 5.575790 6.209424 6.889930 6.476508 5.649840 33 H 5.543323 6.148778 6.025346 4.906027 3.891008 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370386 3.695238 2.727878 37 H 5.536807 6.331523 7.160074 7.571318 7.140293 38 H 7.223344 7.854052 8.393045 8.769637 8.466643 39 H 9.243770 9.698660 9.993601 10.365037 10.216815 40 H 8.290516 8.529878 8.197596 8.226360 8.252828 41 H 5.926684 6.327104 6.120584 6.070896 5.926308 42 H 4.311573 5.250155 5.265747 4.247094 2.947451 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764627 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053352 9.470004 10.900774 33 H 5.003435 6.454746 8.788990 8.599175 9.773286 34 H 2.963984 3.065761 4.268609 4.684813 6.032761 35 H 4.862158 5.264425 6.676027 6.282082 6.995325 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733543 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343639 43 H 3.082648 4.110010 6.087921 6.127011 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243361 13.627513 12.754991 11.378658 33 H 11.051230 12.174175 12.159943 11.019238 9.770182 34 H 6.964202 8.243501 8.690984 7.976427 6.645859 35 H 8.124488 8.980934 8.850539 7.836062 6.842618 36 H 6.262163 7.326723 7.310498 6.225610 4.935245 37 H 2.912491 4.246260 5.282275 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602013 9.716925 9.742160 8.658646 7.391389 43 H 8.490036 9.705113 9.958719 9.056271 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088234 5.542233 6.116191 0.000000 35 H 9.977890 7.926790 7.016509 4.185971 0.000000 36 H 8.629795 6.874840 4.862093 3.974841 5.106805 37 H 6.624619 9.746138 9.766715 4.959504 7.468623 38 H 4.587105 11.773281 11.261076 6.856914 8.500017 39 H 2.673357 14.056237 13.152375 9.028183 9.903561 40 H 2.673816 13.231935 11.204434 8.591802 7.996059 41 H 4.601125 10.751187 8.889207 6.242740 6.149380 42 H 11.050377 5.193886 2.567922 4.796739 6.233325 43 H 11.319854 4.805310 3.522062 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611049 2.251681 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548768 6.332368 4.958548 4.300514 0.000000 41 H 4.133212 4.785242 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829339 10.683397 8.927330 43 H 3.234453 6.967946 8.516903 10.571804 9.498287 41 42 43 41 H 0.000000 42 H 6.577001 0.000000 43 H 7.120497 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488115207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000035 0.000020 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2846 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000000201 -0.000000804 2 9 -0.000000332 0.000000630 0.000000422 3 9 -0.000000594 0.000001402 0.000000639 4 8 0.000000130 0.000000859 -0.000000802 5 1 0.000000096 0.000001300 -0.000000930 6 7 -0.000000473 0.000002769 -0.000000370 7 7 -0.000000072 0.000002004 -0.000000725 8 7 -0.000000302 0.000001845 -0.000000503 9 7 0.000000148 -0.000000600 -0.000000076 10 7 0.000000422 -0.000003618 0.000000885 11 6 -0.000000308 0.000002594 -0.000000633 12 6 -0.000000435 0.000002286 -0.000000139 13 6 -0.000000115 0.000001341 -0.000000389 14 6 -0.000000095 0.000000962 -0.000000332 15 6 -0.000000219 0.000000821 0.000000078 16 6 -0.000000209 0.000000700 0.000000056 17 6 -0.000000323 0.000000707 0.000000436 18 6 -0.000000556 0.000000708 0.000001016 19 6 -0.000000636 0.000000900 0.000001039 20 6 -0.000000528 0.000001029 0.000000583 21 6 -0.000000032 0.000000378 0.000000024 22 6 0.000000199 -0.000000141 -0.000000267 23 6 0.000000511 -0.000000978 -0.000000647 24 6 0.000000320 -0.000001067 -0.000000266 25 6 0.000000369 -0.000001618 0.000000001 26 6 0.000000529 -0.000002108 -0.000000200 27 6 0.000000591 -0.000002587 -0.000000023 28 6 0.000000382 -0.000002647 0.000000491 29 6 0.000000183 -0.000002188 0.000000723 30 6 0.000000206 -0.000001603 0.000000497 31 6 0.000000433 -0.000003198 0.000000679 32 1 -0.000000223 0.000002774 -0.000000915 33 1 -0.000000556 0.000002298 0.000000127 34 1 0.000000001 0.000000621 -0.000000313 35 1 -0.000000665 0.000000461 0.000001307 36 1 -0.000000170 0.000000324 0.000000154 37 1 0.000000654 -0.000001192 -0.000000919 38 1 0.000000713 -0.000002029 -0.000000629 39 1 0.000000746 -0.000002959 -0.000000230 40 1 0.000000050 -0.000002237 0.000001074 41 1 0.000000008 -0.000001315 0.000000679 42 1 -0.000000264 0.000001279 -0.000000054 43 1 0.000000020 0.000001295 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000019 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 3.64D-12 DEPred=-2.34D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.14920765D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79258 0.20742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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D109 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.169778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606833 5.318275 7.278276 2 9 0 -1.117589 7.949367 3.830019 3 9 0 3.886692 9.618559 3.858104 4 8 0 3.104095 5.630772 4.900759 5 1 0 3.259498 5.388348 3.966185 6 7 0 5.281253 7.428701 0.957489 7 7 0 4.376832 6.028879 2.470981 8 7 0 4.959887 7.077846 3.090269 9 7 0 2.045530 7.545525 8.477220 10 7 0 -0.362078 9.394119 15.463710 11 6 0 4.592464 6.285997 1.193332 12 6 0 5.490414 7.901360 2.173728 13 6 0 4.932935 7.176720 4.541275 14 6 0 3.528687 6.933774 5.059554 15 6 0 2.414501 8.012837 4.918587 16 6 0 1.056033 7.523329 4.579232 17 6 0 0.112343 8.380436 4.146418 18 6 0 0.347008 9.811568 4.260690 19 6 0 1.636146 10.187595 4.203210 20 6 0 2.660898 9.352326 4.356317 21 6 0 3.059347 7.586272 6.291725 22 6 0 2.276071 6.926761 7.357083 23 6 0 0.975929 5.536115 8.857418 24 6 0 1.308886 6.770026 9.345533 25 6 0 0.949586 7.317670 10.667248 26 6 0 0.334616 6.521070 11.642170 27 6 0 -0.006409 7.050536 12.876473 28 6 0 0.270962 8.394683 13.152904 29 6 0 0.890072 9.199494 12.190652 30 6 0 1.225450 8.659660 10.957980 31 6 0 -0.079699 8.948473 14.433012 32 1 0 4.240155 5.626631 0.413497 33 1 0 6.002626 8.815462 2.436782 34 1 0 0.824405 6.471843 4.695389 35 1 0 -0.477015 10.448593 4.576556 36 1 0 3.686050 8.378497 6.689135 37 1 0 0.399312 4.753532 9.328250 38 1 0 0.125901 5.475453 11.443465 39 1 0 -0.481478 6.430891 13.628531 40 1 0 1.103145 10.239266 12.412115 41 1 0 1.704712 9.273130 10.204441 42 1 0 5.314116 8.155708 4.821085 43 1 0 5.575876 6.399898 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122069 0.000000 3 F 5.948763 5.275397 0.000000 4 O 2.827018 4.934063 4.195478 0.000000 5 H 3.702183 5.073091 4.277819 0.977930 0.000000 6 N 7.609705 7.033328 3.892794 4.849943 4.159662 7 N 5.593562 5.976949 3.879453 2.771673 1.973411 8 N 5.646101 6.184051 2.862961 2.969152 2.552049 9 N 2.567209 5.636035 5.387354 4.192602 5.145539 10 N 9.353633 11.747378 12.360928 11.736826 12.702563 11 C 6.846680 6.505661 4.324939 4.048405 3.204885 12 C 6.914546 6.812584 2.890989 4.276306 3.808558 13 C 4.691262 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479938 2.917024 16 C 3.528524 2.338260 3.594808 2.807081 3.128774 17 C 4.628052 1.341141 3.982686 4.132827 4.346224 18 C 5.557217 2.407968 3.567730 5.048789 5.304169 19 C 5.759094 3.568191 2.346883 4.837983 5.071905 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000283 4.699227 2.898057 3.851237 23 C 1.714405 5.956622 7.080398 4.493684 5.400063 24 C 2.543601 6.139994 6.698590 4.927138 5.886536 25 C 3.989322 7.170771 7.764350 6.382784 7.345898 26 C 4.702002 8.073329 9.099636 7.342293 8.292089 27 C 6.078083 9.158655 10.152929 8.677729 9.634430 28 C 6.764621 9.436237 10.048119 9.152253 10.117569 29 C 6.301511 8.688711 8.864915 8.413098 9.369144 30 C 4.985031 7.536722 7.642640 7.028043 7.982733 31 C 8.198353 10.700416 11.314149 10.583361 11.548991 32 H 7.358985 6.765585 5.284481 4.628841 3.693245 33 H 7.415752 7.306756 2.672508 4.961342 4.648541 34 H 2.934998 2.589070 4.469952 2.438557 2.763219 35 H 6.161321 2.685848 4.499675 6.011726 6.319823 36 H 3.746356 5.606571 3.097217 3.329707 4.066619 37 H 2.445289 6.537958 8.108811 5.261946 6.110270 38 H 4.423423 8.101302 9.425847 7.190325 8.107820 39 H 6.776777 9.935857 11.167067 9.469453 10.413584 40 H 7.129247 9.155746 9.016902 9.036730 9.975720 41 H 4.920661 7.095843 6.719847 6.584382 7.511639 42 H 5.275676 6.510884 2.259382 3.356463 3.551139 43 H 4.719974 6.963454 3.799549 2.589456 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618920 6.142593 0.000000 10 N 15.688866 14.233522 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192208 14.598070 13 C 3.609480 2.431648 1.454621 4.895384 12.339109 14 C 4.488137 2.870348 2.438682 3.775505 11.377075 15 C 4.924407 3.711820 3.270466 3.608100 10.991677 16 C 5.565830 4.207827 4.201849 4.021680 11.134755 17 C 6.147577 5.150027 5.129413 4.815613 11.372499 18 C 6.398122 5.809585 5.488331 5.079277 11.233198 19 C 5.606515 5.273225 4.685769 5.041358 11.463916 20 C 4.703044 4.188582 3.472965 4.541481 11.511486 21 C 5.780637 4.331204 3.757641 2.409539 9.954887 22 C 7.087867 5.393828 5.042955 1.300279 8.874970 23 C 9.193834 7.252278 7.176967 2.307883 7.766438 24 C 9.304453 7.564461 7.249337 1.377683 6.863678 25 C 10.632737 8.976959 8.576167 2.459519 5.388706 26 C 11.809124 10.034564 9.738487 3.740807 4.831560 27 C 13.044714 11.337145 10.974271 4.879436 3.508943 28 C 13.219844 11.685833 11.179298 5.072689 2.596043 29 C 12.190247 10.801958 10.192240 4.226141 3.509796 30 C 10.861612 9.427692 8.851499 2.840422 4.833351 31 C 14.582155 13.094843 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182813 33 H 2.152160 3.226364 2.129239 7.332001 14.510175 34 H 5.894996 4.214730 4.477260 4.116574 11.220703 35 H 7.441442 6.893994 6.567412 5.477793 10.938705 36 H 6.024828 4.877572 4.033136 2.565618 9.716584 37 H 10.052836 8.029279 8.069305 3.351046 7.730371 38 H 11.846879 9.943952 9.783198 4.094970 5.635285 39 H 13.955644 12.176031 11.877793 5.845014 3.487529 40 H 12.512567 11.281425 10.571937 4.860836 3.489038 41 H 10.084626 8.801806 8.125692 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125111 43 H 4.147165 2.791328 2.085828 5.110490 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647906 4.124066 2.680293 1.557453 0.000000 16 C 5.049916 5.058961 3.892550 2.586948 1.483312 17 C 5.760112 5.748450 4.984271 3.820740 2.455871 18 C 6.313655 5.870173 5.296403 4.363824 2.818295 19 C 5.746447 4.919456 4.477552 3.860361 2.418093 20 C 4.810176 3.856832 3.151130 2.664017 1.473462 21 C 5.480399 4.792418 2.596563 1.471149 1.575846 22 C 6.615745 6.176489 3.879456 2.616818 2.673010 23 C 8.507636 8.405158 6.081001 4.784747 4.870116 24 C 8.801963 8.378537 6.031586 4.829488 4.729145 25 C 10.202451 9.648819 7.308521 6.184285 5.972967 26 C 11.285511 10.869170 8.485111 7.328250 7.194293 27 C 12.578949 12.061829 9.689611 8.579905 8.373457 28 C 12.890047 12.166690 9.868008 8.845866 8.517308 29 C 11.963997 11.098967 8.885343 7.933999 7.524292 30 C 10.598086 9.794285 7.557688 6.563156 6.189224 31 C 14.290103 13.506024 11.229963 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873779 4.066946 4.436013 34 H 5.147545 5.493081 4.171405 2.767515 2.225507 35 H 7.380585 6.918973 6.322497 5.350971 3.796150 36 H 5.950126 4.885928 2.759038 2.183465 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842018 38 H 11.210371 10.981396 8.581498 7.379701 7.365463 39 H 13.431310 13.001473 10.604261 9.474265 9.314095 40 H 12.396160 11.381499 9.273435 8.418414 7.926513 41 H 9.922810 8.983632 6.847467 5.938799 5.480181 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092061 4.135609 4.650919 4.581425 3.877634 23 C 4.717872 5.570410 6.309117 6.613154 6.136978 24 C 4.832083 5.572785 6.002651 6.183071 5.778277 25 C 6.092419 6.659705 6.901204 7.105746 6.848084 26 C 7.170081 7.726120 8.081694 8.394969 8.155442 27 C 8.378337 8.831568 9.054277 9.368277 9.219860 28 C 8.653522 9.007893 9.004711 9.229045 9.165632 29 C 7.795562 8.123140 7.972067 8.082833 8.033429 30 C 6.481387 6.907557 6.852171 6.937591 6.791336 31 C 10.020874 10.304056 10.217787 10.446454 10.450539 32 H 5.575790 6.209427 6.889933 6.476510 5.649839 33 H 5.543327 6.148784 6.025354 4.906034 3.891013 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370383 3.695236 2.727878 37 H 5.536807 6.331521 7.160072 7.571316 7.140293 38 H 7.223340 7.854044 8.393036 8.769630 8.466641 39 H 9.243765 9.698650 9.993589 10.365029 10.216813 40 H 8.290513 8.529870 8.197586 8.226353 8.252826 41 H 5.926682 6.327098 6.120576 6.070891 5.926307 42 H 4.311573 5.250155 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974003 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953601 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003437 6.454747 8.788991 8.599177 9.773289 34 H 2.963985 3.065762 4.268610 4.684813 6.032759 35 H 4.862154 5.264420 6.676022 6.282073 6.995313 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343641 43 H 3.082648 4.110009 6.087920 6.127011 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627512 12.754991 11.378657 33 H 11.051232 12.174178 12.159946 11.019241 9.770184 34 H 6.964199 8.243498 8.690982 7.976425 6.645857 35 H 8.124474 8.980918 8.850523 7.836047 6.842605 36 H 6.262164 7.326724 7.310499 6.225610 4.935245 37 H 2.912491 4.246260 5.282275 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716927 9.742162 8.658647 7.391389 43 H 8.490038 9.705116 9.958721 9.056273 7.743262 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088231 5.542232 6.116194 0.000000 35 H 9.977873 7.926795 7.016517 4.185971 0.000000 36 H 8.629796 6.874840 4.862095 3.974841 5.106800 37 H 6.624620 9.746137 9.766716 4.959505 7.468619 38 H 4.587105 11.773281 11.261079 6.856911 8.500004 39 H 2.673357 14.056237 13.152378 9.028180 9.903545 40 H 2.673816 13.231934 11.204437 8.591800 7.996044 41 H 4.601124 10.751186 8.889209 6.242739 6.149368 42 H 11.050379 5.193886 2.567922 4.796739 6.233323 43 H 11.319856 4.805310 3.522061 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611050 2.251680 0.000000 39 H 8.325664 4.699122 2.460952 0.000000 40 H 6.548768 6.332368 4.958548 4.300514 0.000000 41 H 4.133212 4.785243 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829341 10.683399 8.927331 43 H 3.234453 6.967945 8.516906 10.571808 9.498289 41 42 43 41 H 0.000000 42 H 6.577001 0.000000 43 H 7.120497 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489334284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000005 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2155 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2373 1524. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000000210 -0.000000785 2 9 -0.000000335 0.000000613 0.000000382 3 9 -0.000000592 0.000001426 0.000000642 4 8 0.000000148 0.000000921 -0.000000833 5 1 0.000000113 0.000001273 -0.000000909 6 7 -0.000000484 0.000002750 -0.000000403 7 7 -0.000000048 0.000002142 -0.000000763 8 7 -0.000000234 0.000001824 -0.000000447 9 7 0.000000209 -0.000000602 -0.000000037 10 7 0.000000447 -0.000003632 0.000000892 11 6 -0.000000274 0.000002441 -0.000000682 12 6 -0.000000519 0.000002316 -0.000000041 13 6 -0.000000115 0.000001338 -0.000000444 14 6 -0.000000028 0.000000910 -0.000000359 15 6 -0.000000230 0.000000824 0.000000118 16 6 -0.000000182 0.000000682 0.000000116 17 6 -0.000000362 0.000000708 0.000000501 18 6 -0.000000535 0.000000743 0.000000924 19 6 -0.000000625 0.000000862 0.000001011 20 6 -0.000000528 0.000001083 0.000000658 21 6 -0.000000069 0.000000366 -0.000000061 22 6 0.000000107 -0.000000138 -0.000000244 23 6 0.000000462 -0.000000941 -0.000000701 24 6 0.000000337 -0.000001092 -0.000000256 25 6 0.000000366 -0.000001604 -0.000000014 26 6 0.000000530 -0.000002109 -0.000000173 27 6 0.000000625 -0.000002458 0.000000024 28 6 0.000000385 -0.000002649 0.000000503 29 6 0.000000127 -0.000002260 0.000000815 30 6 0.000000175 -0.000001596 0.000000498 31 6 0.000000449 -0.000003237 0.000000572 32 1 -0.000000240 0.000002772 -0.000000938 33 1 -0.000000579 0.000002323 0.000000133 34 1 -0.000000013 0.000000616 -0.000000300 35 1 -0.000000674 0.000000457 0.000001283 36 1 -0.000000145 0.000000327 0.000000165 37 1 0.000000652 -0.000001188 -0.000000915 38 1 0.000000727 -0.000002043 -0.000000639 39 1 0.000000771 -0.000002953 -0.000000235 40 1 0.000000040 -0.000002254 0.000001065 41 1 0.000000006 -0.000001314 0.000000646 42 1 -0.000000272 0.000001279 -0.000000044 43 1 0.000000019 0.000001282 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.87D-11 DEPred=-1.17D-12 R=-4.16D+01 Trust test=-4.16D+01 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.18318625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34167 0.65833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 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0.00000 -0.00104 D109 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.229563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606830 5.318277 7.278275 2 9 0 -1.117585 7.949363 3.830007 3 9 0 3.886695 9.618561 3.858111 4 8 0 3.104094 5.630773 4.900760 5 1 0 3.259500 5.388348 3.966187 6 7 0 5.281249 7.428704 0.957491 7 7 0 4.376835 6.028877 2.470983 8 7 0 4.959887 7.077846 3.090271 9 7 0 2.045529 7.545526 8.477221 10 7 0 -0.362073 9.394117 15.463714 11 6 0 4.592464 6.285997 1.193334 12 6 0 5.490409 7.901363 2.173729 13 6 0 4.932935 7.176720 4.541277 14 6 0 3.528687 6.933775 5.059555 15 6 0 2.414500 8.012838 4.918587 16 6 0 1.056034 7.523329 4.579229 17 6 0 0.112345 8.380434 4.146410 18 6 0 0.347008 9.811566 4.260678 19 6 0 1.636146 10.187595 4.203203 20 6 0 2.660899 9.352326 4.356317 21 6 0 3.059346 7.586273 6.291725 22 6 0 2.276070 6.926762 7.357083 23 6 0 0.975926 5.536116 8.857418 24 6 0 1.308884 6.770027 9.345534 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334614 6.521070 11.642170 27 6 0 -0.006409 7.050536 12.876474 28 6 0 0.270965 8.394682 13.152906 29 6 0 0.890076 9.199492 12.190655 30 6 0 1.225453 8.659660 10.957983 31 6 0 -0.079695 8.948471 14.433016 32 1 0 4.240156 5.626630 0.413499 33 1 0 6.002618 8.815467 2.436783 34 1 0 0.824406 6.471843 4.695389 35 1 0 -0.477017 10.448591 4.576539 36 1 0 3.686048 8.378498 6.689136 37 1 0 0.399308 4.753534 9.328249 38 1 0 0.125897 5.475454 11.443465 39 1 0 -0.481479 6.430891 13.628532 40 1 0 1.103152 10.239264 12.412120 41 1 0 1.704716 9.273129 10.204444 42 1 0 5.314117 8.155707 4.821087 43 1 0 5.575875 6.399898 4.964203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948761 5.275399 0.000000 4 O 2.827019 4.934060 4.195478 0.000000 5 H 3.702183 5.073088 4.277821 0.977930 0.000000 6 N 7.609703 7.033314 3.892795 4.849942 4.159660 7 N 5.593563 5.976944 3.879457 2.771673 1.973411 8 N 5.646101 6.184045 2.862962 2.969151 2.552048 9 N 2.567209 5.636043 5.387351 4.192602 5.145539 10 N 9.353633 11.747394 12.360924 11.736825 12.702563 11 C 6.846679 6.505651 4.324943 4.048404 3.204884 12 C 6.914544 6.812573 2.890987 4.276304 3.808557 13 C 4.691263 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963058 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479938 2.917025 16 C 3.528524 2.338260 3.594809 2.807080 3.128774 17 C 4.628053 1.341141 3.982687 4.132826 4.346222 18 C 5.557220 2.407968 3.567730 5.048788 5.304167 19 C 5.759096 3.568192 2.346883 4.837983 5.071905 20 C 5.091410 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861959 3.276764 2.400160 3.206098 22 C 1.743937 5.000287 4.699224 2.898057 3.851238 23 C 1.714405 5.956628 7.080396 4.493684 5.400064 24 C 2.543601 6.140002 6.698587 4.927138 5.886536 25 C 3.989322 7.170782 7.764347 6.382784 7.345899 26 C 4.702002 8.073339 9.099632 7.342292 8.292089 27 C 6.078083 9.158667 10.152926 8.677729 9.634431 28 C 6.764621 9.436251 10.048115 9.152253 10.117569 29 C 6.301511 8.688727 8.864911 8.413097 9.369145 30 C 4.985031 7.536736 7.642636 7.028043 7.982734 31 C 8.198353 10.700432 11.314145 10.583361 11.548992 32 H 7.358984 6.765575 5.284486 4.628841 3.693245 33 H 7.415750 7.306744 2.672501 4.961341 4.648539 34 H 2.934996 2.589070 4.469954 2.438556 2.763219 35 H 6.161325 2.685848 4.499675 6.011726 6.319822 36 H 3.746357 5.606574 3.097211 3.329707 4.066619 37 H 2.445289 6.537963 8.108808 5.261946 6.110270 38 H 4.423423 8.101310 9.425844 7.190325 8.107820 39 H 6.776777 9.935869 11.167064 9.469452 10.413584 40 H 7.129247 9.155762 9.016898 9.036730 9.975721 41 H 4.920661 7.095857 6.719844 6.584381 7.511639 42 H 5.275677 6.510884 2.259380 3.356463 3.551138 43 H 4.719975 6.963452 3.799548 2.589456 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688864 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192206 14.598067 13 C 3.609480 2.431647 1.454621 4.895384 12.339108 14 C 4.488135 2.870348 2.438682 3.775505 11.377074 15 C 4.924403 3.711822 3.270465 3.608101 10.991678 16 C 5.565823 4.207826 4.201847 4.021683 11.134760 17 C 6.147566 5.150024 5.129408 4.815620 11.372511 18 C 6.398110 5.809582 5.488326 5.079286 11.233213 19 C 5.606505 5.273224 4.685766 5.041364 11.463926 20 C 4.703039 4.188584 3.472964 4.541482 11.511488 21 C 5.780635 4.331205 3.757641 2.409539 9.954887 22 C 7.087865 5.393829 5.042955 1.300279 8.874970 23 C 9.193832 7.252279 7.176967 2.307883 7.766438 24 C 9.304451 7.564461 7.249337 1.377683 6.863678 25 C 10.632735 8.976960 8.576167 2.459519 5.388706 26 C 11.809122 10.034564 9.738487 3.740807 4.831559 27 C 13.044712 11.337145 10.974271 4.879436 3.508943 28 C 13.219842 11.685833 11.179297 5.072689 2.596043 29 C 12.190245 10.801959 10.192239 4.226141 3.509796 30 C 10.861610 9.427693 8.851498 2.840422 4.833351 31 C 14.582153 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182813 33 H 2.152160 3.226364 2.129239 7.331998 14.510171 34 H 5.894991 4.214730 4.477259 4.116575 11.220706 35 H 7.441428 6.893991 6.567407 5.477805 10.938726 36 H 6.024826 4.877573 4.033136 2.565618 9.716583 37 H 10.052835 8.029279 8.069305 3.351046 7.730371 38 H 11.846877 9.943952 9.783198 4.094971 5.635285 39 H 13.955642 12.176031 11.877793 5.845014 3.487529 40 H 12.512564 11.281425 10.571936 4.860836 3.489038 41 H 10.084624 8.801807 8.125691 2.466590 5.652095 42 H 3.931538 3.305283 2.069538 4.941994 12.125110 43 H 4.147167 2.791326 2.085828 5.110490 12.428367 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621129 1.516426 0.000000 15 C 4.647905 4.124062 2.680293 1.557453 0.000000 16 C 5.049912 5.058955 3.892549 2.586948 1.483311 17 C 5.760104 5.748439 4.984269 3.820740 2.455871 18 C 6.313647 5.870162 5.296402 4.363825 2.818296 19 C 5.746442 4.919447 4.477552 3.860361 2.418094 20 C 4.810175 3.856827 3.151130 2.664018 1.473462 21 C 5.480399 4.792415 2.596563 1.471149 1.575846 22 C 6.615745 6.176487 3.879456 2.616818 2.673011 23 C 8.507635 8.405156 6.081001 4.784747 4.870116 24 C 8.801963 8.378535 6.031586 4.829488 4.729146 25 C 10.202450 9.648817 7.308521 6.184285 5.972968 26 C 11.285510 10.869168 8.485111 7.328250 7.194294 27 C 12.578948 12.061827 9.689611 8.579905 8.373458 28 C 12.890046 12.166688 9.868007 8.845866 8.517309 29 C 11.963997 11.098965 8.885342 7.933999 7.524293 30 C 10.598085 9.794283 7.557688 6.563156 6.189225 31 C 14.290102 13.506021 11.229962 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873779 4.066944 4.436007 34 H 5.147543 5.493076 4.171404 2.767514 2.225507 35 H 7.380576 6.918962 6.322497 5.350972 3.796151 36 H 5.950125 4.885926 2.759038 2.183465 2.210291 37 H 9.279432 9.328199 7.024294 5.724353 5.842018 38 H 11.210370 10.981395 8.581498 7.379701 7.365463 39 H 13.431309 13.001471 10.604261 9.474265 9.314096 40 H 12.396160 11.381496 9.273434 8.418414 7.926515 41 H 9.922810 8.983629 6.847466 5.938799 5.480183 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626885 2.650190 22 C 3.092063 4.135613 4.650924 4.581429 3.877635 23 C 4.717873 5.570414 6.309122 6.613158 6.136978 24 C 4.832086 5.572792 6.002660 6.183076 5.778278 25 C 6.092423 6.659714 6.901215 7.105753 6.848086 26 C 7.170084 7.726129 8.081704 8.394976 8.155444 27 C 8.378341 8.831578 9.054289 9.368285 9.219861 28 C 8.653527 9.007905 9.004725 9.229054 9.165634 29 C 7.795568 8.123153 7.972082 8.082843 8.033431 30 C 6.481392 6.907568 6.852185 6.937600 6.791338 31 C 10.020879 10.304068 10.217801 10.446463 10.450541 32 H 5.575787 6.209419 6.889925 6.476505 5.649839 33 H 5.543319 6.148772 6.025341 4.906022 3.891005 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385980 4.370387 3.695239 2.727877 37 H 5.536808 6.331525 7.160077 7.571320 7.140293 38 H 7.223342 7.854050 8.393044 8.769635 8.466642 39 H 9.243768 9.698659 9.993600 10.365036 10.216814 40 H 8.290519 8.529883 8.197602 8.226364 8.252829 41 H 5.926688 6.327110 6.120591 6.070901 5.926309 42 H 4.311574 5.250155 5.265747 4.247095 2.947452 43 H 4.673250 5.868686 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401154 27 C 7.283185 5.974003 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421892 30 C 5.127307 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053351 9.470003 10.900774 33 H 5.003434 6.454744 8.788989 8.599174 9.773285 34 H 2.963984 3.065762 4.268609 4.684813 6.032761 35 H 4.862159 5.264427 6.676030 6.282085 6.995328 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292940 4.840253 2.722842 2.734354 2.162113 39 H 8.228067 6.868845 5.068351 4.654513 3.406394 40 H 6.951567 6.156444 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751549 4.143828 6.478744 6.199404 7.343640 43 H 3.082649 4.110010 6.087921 6.127012 7.400649 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627512 12.754991 11.378657 33 H 11.051229 12.174175 12.159943 11.019237 9.770180 34 H 6.964201 8.243500 8.690984 7.976428 6.645860 35 H 8.124489 8.980935 8.850543 7.836068 6.842624 36 H 6.262164 7.326724 7.310499 6.225609 4.935244 37 H 2.912491 4.246260 5.282276 5.310440 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602015 9.716927 9.742161 8.658646 7.391389 43 H 8.490038 9.705116 9.958720 9.056272 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450718 4.167569 0.000000 34 H 10.088234 5.542230 6.116188 0.000000 35 H 9.977894 7.926785 7.016503 4.185971 0.000000 36 H 8.629795 6.874840 4.862092 3.974841 5.106806 37 H 6.624620 9.746137 9.766713 4.959505 7.468626 38 H 4.587105 11.773280 11.261077 6.856911 8.500016 39 H 2.673357 14.056236 13.152375 9.028181 9.903561 40 H 2.673816 13.231934 11.204432 8.591804 7.996067 41 H 4.601124 10.751186 8.889205 6.242743 6.149389 42 H 11.050378 5.193886 2.567922 4.796739 6.233326 43 H 11.319855 4.805309 3.522064 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611050 2.251679 0.000000 39 H 8.325664 4.699122 2.460952 0.000000 40 H 6.548767 6.332369 4.958548 4.300514 0.000000 41 H 4.133211 4.785243 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829341 10.683399 8.927329 43 H 3.234455 6.967946 8.516907 10.571807 9.498287 41 42 43 41 H 0.000000 42 H 6.577000 0.000000 43 H 7.120496 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488845319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2113 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2020 750. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000000263 -0.000000817 2 9 -0.000000301 0.000000644 0.000000433 3 9 -0.000000583 0.000001415 0.000000587 4 8 0.000000167 0.000000883 -0.000000815 5 1 0.000000090 0.000001304 -0.000000910 6 7 -0.000000445 0.000002734 -0.000000325 7 7 -0.000000175 0.000002023 -0.000000783 8 7 -0.000000247 0.000001885 -0.000000438 9 7 0.000000105 -0.000000606 0.000000047 10 7 0.000000432 -0.000003617 0.000000896 11 6 -0.000000270 0.000002554 -0.000000686 12 6 -0.000000426 0.000002308 -0.000000192 13 6 -0.000000136 0.000001334 -0.000000376 14 6 -0.000000064 0.000000902 -0.000000370 15 6 -0.000000193 0.000000763 0.000000149 16 6 -0.000000211 0.000000704 0.000000033 17 6 -0.000000389 0.000000682 0.000000465 18 6 -0.000000573 0.000000767 0.000001014 19 6 -0.000000680 0.000000914 0.000001036 20 6 -0.000000480 0.000001058 0.000000617 21 6 -0.000000054 0.000000389 -0.000000091 22 6 0.000000150 -0.000000158 -0.000000259 23 6 0.000000520 -0.000000898 -0.000000660 24 6 0.000000335 -0.000001036 -0.000000229 25 6 0.000000362 -0.000001610 0.000000002 26 6 0.000000598 -0.000002067 -0.000000294 27 6 0.000000571 -0.000002676 -0.000000042 28 6 0.000000401 -0.000002660 0.000000427 29 6 0.000000225 -0.000002139 0.000000638 30 6 0.000000168 -0.000001713 0.000000464 31 6 0.000000382 -0.000003144 0.000000812 32 1 -0.000000234 0.000002780 -0.000000903 33 1 -0.000000565 0.000002284 0.000000141 34 1 -0.000000004 0.000000610 -0.000000314 35 1 -0.000000646 0.000000436 0.000001312 36 1 -0.000000145 0.000000336 0.000000173 37 1 0.000000666 -0.000001187 -0.000000921 38 1 0.000000727 -0.000002018 -0.000000614 39 1 0.000000748 -0.000002954 -0.000000195 40 1 0.000000033 -0.000002228 0.000001094 41 1 0.000000001 -0.000001316 0.000000682 42 1 -0.000000270 0.000001300 -0.000000049 43 1 0.000000033 0.000001280 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000024 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.50D-11 DEPred=-3.23D-12 R=-7.74D+00 Trust test=-7.74D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.13062033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69227 0.30773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 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-0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.772566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606827 5.318278 7.278274 2 9 0 -1.117589 7.949368 3.830016 3 9 0 3.886691 9.618559 3.858101 4 8 0 3.104093 5.630772 4.900759 5 1 0 3.259498 5.388349 3.966185 6 7 0 5.281258 7.428699 0.957491 7 7 0 4.376834 6.028878 2.470982 8 7 0 4.959888 7.077845 3.090270 9 7 0 2.045528 7.545526 8.477220 10 7 0 -0.362072 9.394116 15.463714 11 6 0 4.592468 6.285995 1.193333 12 6 0 5.490417 7.901359 2.173729 13 6 0 4.932934 7.176720 4.541277 14 6 0 3.528686 6.933775 5.059553 15 6 0 2.414500 8.012837 4.918586 16 6 0 1.056032 7.523330 4.579230 17 6 0 0.112342 8.380437 4.146416 18 6 0 0.347007 9.811569 4.260687 19 6 0 1.636146 10.187595 4.203208 20 6 0 2.660898 9.352326 4.356316 21 6 0 3.059345 7.586273 6.291724 22 6 0 2.276068 6.926762 7.357082 23 6 0 0.975924 5.536117 8.857416 24 6 0 1.308883 6.770027 9.345532 25 6 0 0.949585 7.317670 10.667248 26 6 0 0.334620 6.521069 11.642171 27 6 0 -0.006404 7.050534 12.876475 28 6 0 0.270964 8.394682 13.152905 29 6 0 0.890070 9.199494 12.190652 30 6 0 1.225447 8.659661 10.957979 31 6 0 -0.079695 8.948471 14.433015 32 1 0 4.240160 5.626629 0.413498 33 1 0 6.002629 8.815461 2.436784 34 1 0 0.824404 6.471844 4.695387 35 1 0 -0.477016 10.448594 4.576554 36 1 0 3.686048 8.378497 6.689135 37 1 0 0.399305 4.753535 9.328248 38 1 0 0.125907 5.475452 11.443468 39 1 0 -0.481470 6.430888 13.628535 40 1 0 1.103142 10.239267 12.412115 41 1 0 1.704706 9.273132 10.204439 42 1 0 5.314114 8.155709 4.821086 43 1 0 5.575875 6.399900 4.964204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948763 5.275397 0.000000 4 O 2.827019 4.934064 4.195478 0.000000 5 H 3.702183 5.073092 4.277819 0.977930 0.000000 6 N 7.609706 7.033331 3.892794 4.849943 4.159662 7 N 5.593563 5.976951 3.879452 2.771673 1.973411 8 N 5.646102 6.184053 2.862960 2.969152 2.552049 9 N 2.567210 5.636036 5.387356 4.192602 5.145539 10 N 9.353633 11.747384 12.360931 11.736826 12.702563 11 C 6.846681 6.505664 4.324938 4.048405 3.204885 12 C 6.914546 6.812587 2.890989 4.276306 3.808559 13 C 4.691263 6.140986 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671664 3.696575 2.422874 2.479938 2.917024 16 C 3.528522 2.338260 3.594808 2.807082 3.128774 17 C 4.628049 1.341141 3.982686 4.132828 4.346225 18 C 5.557215 2.407968 3.567729 5.048789 5.304169 19 C 5.759092 3.568191 2.346883 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861957 3.276768 2.400160 3.206098 22 C 1.743937 5.000283 4.699228 2.898058 3.851238 23 C 1.714405 5.956621 7.080399 4.493685 5.400064 24 C 2.543601 6.139995 6.698592 4.927138 5.886536 25 C 3.989321 7.170773 7.764352 6.382784 7.345898 26 C 4.702002 8.073334 9.099638 7.342292 8.292089 27 C 6.078083 9.158661 10.152932 8.677729 9.634430 28 C 6.764621 9.436241 10.048121 9.152253 10.117569 29 C 6.301511 8.688714 8.864917 8.413098 9.369145 30 C 4.985031 7.536723 7.642642 7.028044 7.982734 31 C 8.198353 10.700421 11.314152 10.583361 11.548992 32 H 7.358985 6.765589 5.284481 4.628841 3.693245 33 H 7.415752 7.306758 2.672508 4.961342 4.648541 34 H 2.934996 2.589070 4.469952 2.438558 2.763219 35 H 6.161318 2.685848 4.499675 6.011727 6.319824 36 H 3.746357 5.606571 3.097218 3.329707 4.066619 37 H 2.445289 6.537956 8.108811 5.261946 6.110270 38 H 4.423423 8.101308 9.425849 7.190324 8.107819 39 H 6.776777 9.935864 11.167070 9.469452 10.413584 40 H 7.129247 9.155747 9.016905 9.036731 9.975721 41 H 4.920660 7.095841 6.719850 6.584382 7.511640 42 H 5.275677 6.510884 2.259382 3.356463 3.551139 43 H 4.719975 6.963455 3.799549 2.589457 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618920 6.142593 0.000000 10 N 15.688867 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895384 12.339107 14 C 4.488138 2.870348 2.438682 3.775505 11.377075 15 C 4.924409 3.711821 3.270467 3.608101 10.991679 16 C 5.565832 4.207828 4.201851 4.021681 11.134759 17 C 6.147581 5.150029 5.129415 4.815615 11.372504 18 C 6.398126 5.809587 5.488332 5.079279 11.233203 19 C 5.606518 5.273226 4.685770 5.041359 11.463920 20 C 4.703046 4.188583 3.472966 4.541482 11.511489 21 C 5.780638 4.331204 3.757641 2.409539 9.954888 22 C 7.087868 5.393829 5.042955 1.300279 8.874971 23 C 9.193835 7.252279 7.176968 2.307883 7.766438 24 C 9.304454 7.564461 7.249337 1.377683 6.863678 25 C 10.632738 8.976960 8.576167 2.459519 5.388706 26 C 11.809125 10.034564 9.738487 3.740807 4.831560 27 C 13.044715 11.337145 10.974271 4.879436 3.508943 28 C 13.219845 11.685833 11.179297 5.072690 2.596043 29 C 12.190249 10.801959 10.192240 4.226142 3.509796 30 C 10.861614 9.427693 8.851499 2.840422 4.833351 31 C 14.582156 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182815 33 H 2.152160 3.226364 2.129239 7.332001 14.510174 34 H 5.894997 4.214731 4.477261 4.116576 11.220707 35 H 7.441445 6.893996 6.567413 5.477794 10.938711 36 H 6.024828 4.877572 4.033137 2.565618 9.716583 37 H 10.052837 8.029279 8.069306 3.351046 7.730371 38 H 11.846879 9.943951 9.783197 4.094970 5.635285 39 H 13.955645 12.176030 11.877792 5.845013 3.487529 40 H 12.512568 11.281426 10.571938 4.860837 3.489038 41 H 10.084628 8.801807 8.125693 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125109 43 H 4.147165 2.791329 2.085828 5.110488 12.428365 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621131 1.516426 0.000000 15 C 4.647907 4.124068 2.680292 1.557453 0.000000 16 C 5.049918 5.058963 3.892550 2.586948 1.483312 17 C 5.760115 5.748452 4.984271 3.820740 2.455872 18 C 6.313658 5.870176 5.296403 4.363825 2.818296 19 C 5.746449 4.919458 4.477552 3.860361 2.418093 20 C 4.810178 3.856834 3.151130 2.664017 1.473462 21 C 5.480400 4.792418 2.596562 1.471149 1.575846 22 C 6.615746 6.176489 3.879456 2.616818 2.673011 23 C 8.507637 8.405158 6.081001 4.784747 4.870116 24 C 8.801964 8.378538 6.031585 4.829488 4.729146 25 C 10.202452 9.648819 7.308520 6.184285 5.972968 26 C 11.285511 10.869169 8.485109 7.328250 7.194295 27 C 12.578949 12.061829 9.689609 8.579905 8.373459 28 C 12.890048 12.166691 9.868006 8.845866 8.517310 29 C 11.963998 11.098968 8.885342 7.933999 7.524293 30 C 10.598087 9.794286 7.557688 6.563156 6.189225 31 C 14.290104 13.506024 11.229962 10.244081 9.880323 32 H 1.080290 3.136232 4.463325 4.878591 5.415057 33 H 3.151653 1.080343 2.873779 4.066947 4.436014 34 H 5.147546 5.493082 4.171405 2.767515 2.225507 35 H 7.380588 6.918976 6.322497 5.350971 3.796151 36 H 5.950126 4.885928 2.759038 2.183466 2.210291 37 H 9.279434 9.328202 7.024294 5.724353 5.842018 38 H 11.210371 10.981395 8.581496 7.379700 7.365464 39 H 13.431310 13.001472 10.604259 9.474264 9.314098 40 H 12.396162 11.381500 9.273435 8.418415 7.926514 41 H 9.922812 8.983633 6.847467 5.938800 5.480182 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898658 3.169926 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092061 4.135608 4.650919 4.581425 3.877635 23 C 4.717871 5.570409 6.309116 6.613153 6.136978 24 C 4.832084 5.572786 6.002652 6.183071 5.778278 25 C 6.092421 6.659707 6.901206 7.105747 6.848086 26 C 7.170084 7.726125 8.081698 8.394972 8.155445 27 C 8.378341 8.831573 9.054282 9.368281 9.219863 28 C 8.653525 9.007897 9.004715 9.229048 9.165634 29 C 7.795564 8.123143 7.972069 8.082836 8.033431 30 C 6.481388 6.907558 6.852172 6.937592 6.791338 31 C 10.020878 10.304060 10.217791 10.446458 10.450541 32 H 5.575793 6.209430 6.889937 6.476512 5.649841 33 H 5.543329 6.148786 6.025356 4.906035 3.891014 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370382 3.695235 2.727878 37 H 5.536806 6.331520 7.160070 7.571315 7.140293 38 H 7.223344 7.854049 8.393041 8.769634 8.466644 39 H 9.243769 9.698656 9.993595 10.365034 10.216815 40 H 8.290514 8.529871 8.197587 8.226355 8.252828 41 H 5.926682 6.327098 6.120575 6.070890 5.926307 42 H 4.311573 5.250154 5.265745 4.247092 2.947450 43 H 4.673252 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332214 9.053352 9.470004 10.900775 33 H 5.003437 6.454748 8.788992 8.599177 9.773289 34 H 2.963985 3.065762 4.268610 4.684814 6.032762 35 H 4.862154 5.264419 6.676021 6.282074 6.995315 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292939 4.840252 2.722842 2.734354 2.162113 39 H 8.228066 6.868845 5.068351 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471004 3.733544 4.038673 2.675805 2.146679 42 H 2.751548 4.143828 6.478744 6.199404 7.343639 43 H 3.082648 4.110009 6.087920 6.127010 7.400647 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627514 12.754992 11.378658 33 H 11.051232 12.174178 12.159946 11.019241 9.770185 34 H 6.964203 8.243502 8.690985 7.976427 6.645859 35 H 8.124479 8.980924 8.850527 7.836049 6.842606 36 H 6.262163 7.326723 7.310498 6.225610 4.935245 37 H 2.912491 4.246260 5.282275 5.310439 4.312350 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602013 9.716925 9.742160 8.658647 7.391389 43 H 8.490035 9.705112 9.958718 9.056271 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088234 5.542234 6.116195 0.000000 35 H 9.977879 7.926798 7.016519 4.185971 0.000000 36 H 8.629795 6.874841 4.862095 3.974841 5.106799 37 H 6.624619 9.746138 9.766716 4.959505 7.468616 38 H 4.587105 11.773282 11.261078 6.856915 8.500010 39 H 2.673357 14.056238 13.152377 9.028184 9.903552 40 H 2.673816 13.231936 11.204438 8.591802 7.996045 41 H 4.601125 10.751188 8.889211 6.242740 6.149367 42 H 11.050377 5.193886 2.567922 4.796738 6.233323 43 H 11.319853 4.805310 3.522060 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611048 2.251681 0.000000 39 H 8.325663 4.699122 2.460952 0.000000 40 H 6.548769 6.332368 4.958548 4.300514 0.000000 41 H 4.133213 4.785242 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829338 10.683396 8.927330 43 H 3.234453 6.967946 8.516902 10.571803 9.498287 41 42 43 41 H 0.000000 42 H 6.577002 0.000000 43 H 7.120497 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487965764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2359 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 743 630. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 -0.000000235 -0.000000800 2 9 -0.000000307 0.000000619 0.000000401 3 9 -0.000000539 0.000001442 0.000000648 4 8 0.000000118 0.000000924 -0.000000802 5 1 0.000000116 0.000001259 -0.000000942 6 7 -0.000000549 0.000002747 -0.000000284 7 7 -0.000000080 0.000001974 -0.000000772 8 7 -0.000000184 0.000001893 -0.000000406 9 7 0.000000114 -0.000000619 0.000000017 10 7 0.000000423 -0.000003629 0.000000861 11 6 -0.000000277 0.000002538 -0.000000746 12 6 -0.000000469 0.000002353 -0.000000170 13 6 -0.000000137 0.000001343 -0.000000369 14 6 -0.000000026 0.000000943 -0.000000351 15 6 -0.000000256 0.000000795 0.000000123 16 6 -0.000000174 0.000000668 0.000000105 17 6 -0.000000373 0.000000810 0.000000447 18 6 -0.000000548 0.000000637 0.000000973 19 6 -0.000000664 0.000000910 0.000001016 20 6 -0.000000560 0.000001058 0.000000623 21 6 -0.000000030 0.000000360 -0.000000082 22 6 0.000000137 -0.000000145 -0.000000266 23 6 0.000000481 -0.000000901 -0.000000650 24 6 0.000000347 -0.000001048 -0.000000246 25 6 0.000000360 -0.000001612 0.000000003 26 6 0.000000566 -0.000002042 -0.000000273 27 6 0.000000559 -0.000002687 -0.000000071 28 6 0.000000416 -0.000002678 0.000000406 29 6 0.000000256 -0.000002159 0.000000648 30 6 0.000000185 -0.000001709 0.000000473 31 6 0.000000390 -0.000003116 0.000000865 32 1 -0.000000238 0.000002776 -0.000000915 33 1 -0.000000592 0.000002301 0.000000132 34 1 -0.000000012 0.000000609 -0.000000294 35 1 -0.000000656 0.000000457 0.000001273 36 1 -0.000000146 0.000000328 0.000000162 37 1 0.000000661 -0.000001196 -0.000000921 38 1 0.000000698 -0.000002025 -0.000000626 39 1 0.000000723 -0.000002942 -0.000000200 40 1 0.000000055 -0.000002227 0.000001110 41 1 0.000000023 -0.000001317 0.000000690 42 1 -0.000000258 0.000001280 -0.000000059 43 1 0.000000024 0.000001264 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000041 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -3.14D-11 DEPred=-2.77D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.70498998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708437D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05451 R20 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 0.00000 -0.00000 -0.00000 2.80305 R24 2.78444 0.00000 0.00000 -0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 0.00000 0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 0.00000 -0.00000 -0.00000 2.74905 R29 2.53996 -0.00000 0.00000 0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78755 -0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 -0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14189 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96165 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 -0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11828 A25 2.10671 -0.00000 0.00000 0.00000 0.00000 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-0.00574 D96 3.13724 -0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00001 0.00001 3.12876 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14040 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14094 D111 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.835066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606896 5.318249 7.278299 2 9 0 -1.117578 7.949351 3.830053 3 9 0 3.886701 9.618563 3.858130 4 8 0 3.104112 5.630767 4.900760 5 1 0 3.259506 5.388346 3.966183 6 7 0 5.281194 7.428732 0.957469 7 7 0 4.376808 6.028892 2.470965 8 7 0 4.959876 7.077853 3.090252 9 7 0 2.045551 7.545516 8.477225 10 7 0 -0.362153 9.394154 15.463671 11 6 0 4.592412 6.286024 1.193313 12 6 0 5.490380 7.901379 2.173708 13 6 0 4.932948 7.176714 4.541260 14 6 0 3.528706 6.933768 5.059556 15 6 0 2.414515 8.012829 4.918602 16 6 0 1.056048 7.523318 4.579256 17 6 0 0.112353 8.380423 4.146446 18 6 0 0.347015 9.811554 4.260716 19 6 0 1.636152 10.187588 4.203233 20 6 0 2.660907 9.352321 4.356338 21 6 0 3.059377 7.586261 6.291733 22 6 0 2.276108 6.926746 7.357095 23 6 0 0.975980 5.536093 8.857436 24 6 0 1.308913 6.770014 9.345541 25 6 0 0.949595 7.317667 10.667248 26 6 0 0.334574 6.521084 11.642152 27 6 0 -0.006469 7.050559 12.876446 28 6 0 0.270933 8.394698 13.152886 29 6 0 0.890094 9.199491 12.190651 30 6 0 1.225490 8.659649 10.957988 31 6 0 -0.079751 8.948499 14.432983 32 1 0 4.240087 5.626666 0.413479 33 1 0 6.002595 8.815479 2.436760 34 1 0 0.824423 6.471832 4.695417 35 1 0 -0.477010 10.448577 4.576583 36 1 0 3.686080 8.378487 6.689139 37 1 0 0.399375 4.753503 9.328272 38 1 0 0.125829 5.475475 11.443439 39 1 0 -0.481579 6.430928 13.628490 40 1 0 1.103190 10.239258 12.412121 41 1 0 1.704789 9.273106 10.204462 42 1 0 5.314138 8.155697 4.821073 43 1 0 5.575890 6.399885 4.964169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122096 0.000000 3 F 5.948762 5.275403 0.000000 4 O 2.827015 4.934057 4.195479 0.000000 5 H 3.702181 5.073080 4.277825 0.977931 0.000000 6 N 7.609698 7.033283 3.892789 4.849939 4.159658 7 N 5.593558 5.976919 3.879455 2.771672 1.973409 8 N 5.646098 6.184033 2.862962 2.969151 2.552047 9 N 2.567209 5.636017 5.387337 4.192603 5.145539 10 N 9.353634 11.747306 12.360894 11.736829 12.702564 11 C 6.846674 6.505616 4.324939 4.048402 3.204883 12 C 6.914540 6.812554 2.890983 4.276303 3.808556 13 C 4.691258 6.140981 2.742977 2.421536 2.515826 14 C 3.350534 4.912336 2.963057 1.379605 1.912135 15 C 3.671673 3.696574 2.422873 2.479936 2.917022 16 C 3.528541 2.338260 3.594812 2.807077 3.128768 17 C 4.628075 1.341141 3.982690 4.132822 4.346215 18 C 5.557239 2.407967 3.567731 5.048785 5.304161 19 C 5.759111 3.568193 2.346883 4.837983 5.071902 20 C 5.091418 4.064757 1.349692 3.787188 4.027858 21 C 2.868256 4.861960 3.276758 2.400160 3.206098 22 C 1.743937 5.000285 4.699217 2.898057 3.851237 23 C 1.714405 5.956625 7.080390 4.493684 5.400062 24 C 2.543601 6.139976 6.698574 4.927139 5.886536 25 C 3.989322 7.170737 7.764328 6.382786 7.345899 26 C 4.702002 8.073263 9.099614 7.342299 8.292093 27 C 6.078083 9.158582 10.152903 8.677735 9.634434 28 C 6.764621 9.436181 10.048089 9.152256 10.117569 29 C 6.301512 8.688683 8.864885 8.413096 9.369142 30 C 4.985031 7.536708 7.642614 7.028041 7.982730 31 C 8.198353 10.700351 11.314117 10.583365 11.548992 32 H 7.358979 6.765531 5.284482 4.628839 3.693243 33 H 7.415746 7.306731 2.672498 4.961340 4.648539 34 H 2.935013 2.589070 4.469957 2.438553 2.763214 35 H 6.161347 2.685846 4.499675 6.011724 6.319816 36 H 3.746355 5.606574 3.097200 3.329708 4.066620 37 H 2.445288 6.537967 8.108804 5.261944 6.110268 38 H 4.423423 8.101221 9.425829 7.190336 8.107828 39 H 6.776777 9.935767 11.167041 9.469461 10.413590 40 H 7.129248 9.155729 9.016870 9.036726 9.975715 41 H 4.920661 7.095857 6.719822 6.584375 7.511633 42 H 5.275673 6.510889 2.259383 3.356463 3.551138 43 H 4.719963 6.963447 3.799549 2.589450 2.717503 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187170 6.618918 6.142595 0.000000 10 N 15.688854 14.233522 13.667141 7.617409 0.000000 11 C 1.354926 1.320983 2.088157 7.818452 15.422428 12 C 1.321511 2.198775 1.341523 7.192205 14.598070 13 C 3.609480 2.431647 1.454621 4.895396 12.339133 14 C 4.488131 2.870345 2.438681 3.775507 11.377078 15 C 4.924388 3.711809 3.270459 3.608090 10.991652 16 C 5.565801 4.207808 4.201838 4.021664 11.134712 17 C 6.147536 5.150001 5.129396 4.815597 11.372440 18 C 6.398079 5.809559 5.488314 5.079263 11.233136 19 C 5.606479 5.273206 4.685757 5.041345 11.463866 20 C 4.703022 4.188571 3.472958 4.541467 11.511450 21 C 5.780628 4.331200 3.757640 2.409539 9.954887 22 C 7.087859 5.393825 5.042954 1.300279 8.874970 23 C 9.193826 7.252275 7.176967 2.307883 7.766439 24 C 9.304444 7.564459 7.249340 1.377683 6.863679 25 C 10.632727 8.976958 8.576172 2.459519 5.388707 26 C 11.809120 10.034569 9.738500 3.740810 4.831560 27 C 13.044708 11.337149 10.974284 4.879437 3.508943 28 C 13.219833 11.685832 11.179305 5.072689 2.596043 29 C 12.190231 10.801953 10.192239 4.226139 3.509797 30 C 10.861596 9.427685 8.851496 2.840418 4.833351 31 C 14.582144 13.094843 12.552080 6.477370 1.157876 32 H 2.151109 2.100887 3.128762 8.574496 16.182795 33 H 2.152159 3.226364 2.129240 7.332000 14.510179 34 H 5.894975 4.214715 4.477252 4.116555 11.220660 35 H 7.441396 6.893968 6.567396 5.477781 10.938633 36 H 6.024821 4.877571 4.033137 2.565625 9.716593 37 H 10.052828 8.029275 8.069304 3.351046 7.730374 38 H 11.846880 9.943962 9.783218 4.094976 5.635285 39 H 13.955642 12.176039 11.877811 5.845016 3.487529 40 H 12.512547 11.281416 10.571932 4.860832 3.489038 41 H 10.084606 8.801795 8.125682 2.466583 5.652095 42 H 3.931539 3.305283 2.069539 4.942007 12.125138 43 H 4.147169 2.791326 2.085828 5.110512 12.428417 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061880 3.621126 1.516426 0.000000 15 C 4.647888 4.124052 2.680294 1.557453 0.000000 16 C 5.049888 5.058941 3.892548 2.586947 1.483311 17 C 5.760072 5.748421 4.984267 3.820739 2.455871 18 C 6.313614 5.870142 5.296401 4.363823 2.818295 19 C 5.746416 4.919431 4.477554 3.860362 2.418094 20 C 4.810158 3.856815 3.151132 2.664017 1.473461 21 C 5.480392 4.792412 2.596566 1.471149 1.575848 22 C 6.615738 6.176484 3.879460 2.616818 2.673009 23 C 8.507629 8.405154 6.081004 4.784747 4.870115 24 C 8.801956 8.378534 6.031596 4.829489 4.729137 25 C 10.202442 9.648817 7.308536 6.184287 5.972953 26 C 11.285506 10.869175 8.485137 7.328257 7.194274 27 C 12.578943 12.061834 9.689638 8.579911 8.373435 28 C 12.890037 12.166689 9.868027 8.845868 8.517288 29 C 11.963983 11.098959 8.885352 7.933997 7.524276 30 C 10.598072 9.794276 7.557694 6.563153 6.189212 31 C 14.290092 13.506023 11.229985 10.244083 9.880298 32 H 1.080290 3.136233 4.463326 4.878586 5.415036 33 H 3.151654 1.080343 2.873781 4.066942 4.436001 34 H 5.147524 5.493066 4.171403 2.767513 2.225506 35 H 7.380542 6.918942 6.322497 5.350972 3.796151 36 H 5.950121 4.885923 2.759044 2.183465 2.210290 37 H 9.279425 9.328196 7.024295 5.724352 5.842019 38 H 11.210372 10.981408 8.581532 7.379713 7.365443 39 H 13.431306 13.001482 10.604294 9.474274 9.314071 40 H 12.396143 11.381485 9.273439 8.418409 7.926499 41 H 9.922793 8.983615 6.847461 5.938791 5.480176 42 H 4.144539 2.665385 1.087203 2.176638 2.904778 43 H 3.898659 3.169932 1.093477 2.117804 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344091 0.000000 20 C 2.443464 2.735647 2.360960 1.330878 0.000000 21 C 2.636260 3.730670 4.053871 3.626887 2.650189 22 C 3.092060 4.135611 4.650923 4.581428 3.877631 23 C 4.717871 5.570413 6.309121 6.613157 6.136975 24 C 4.832068 5.572770 6.002638 6.183060 5.778265 25 C 6.092394 6.659676 6.901176 7.105723 6.848064 26 C 7.170042 7.726068 8.081642 8.394931 8.155416 27 C 8.378294 8.831510 9.054218 9.368232 9.219829 28 C 8.653487 9.007847 9.004663 9.229006 9.165602 29 C 7.795540 8.123115 7.972041 8.082808 8.033405 30 C 6.481372 6.907543 6.852158 6.937576 6.791318 31 C 10.020835 10.304003 10.217731 10.446409 10.450505 32 H 5.575759 6.209380 6.889886 6.476475 5.649819 33 H 5.543311 6.148760 6.025327 4.906010 3.890997 34 H 1.082944 2.109771 3.401562 3.835100 3.432909 35 H 3.302637 2.193086 1.088387 2.161702 3.331187 36 H 3.478504 4.385980 4.370387 3.695238 2.727874 37 H 5.536809 6.331529 7.160080 7.571322 7.140293 38 H 7.223294 7.853981 8.392974 8.769588 8.466614 39 H 9.243714 9.698580 9.993517 10.364977 10.216778 40 H 8.290496 8.529854 8.197569 8.226333 8.252804 41 H 5.926683 6.327108 6.120588 6.070893 5.926297 42 H 4.311579 5.250161 5.265755 4.247104 2.947461 43 H 4.673247 5.868683 6.282951 5.517904 4.193265 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613326 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098043 4.721846 3.022623 2.507134 1.401154 27 C 7.283188 5.974004 4.405820 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488878 5.518122 4.953604 3.764628 2.421893 30 C 5.127303 4.131971 3.772423 2.485491 1.400559 31 C 8.831181 7.726950 6.621617 5.705809 4.230831 32 H 6.307770 7.332204 9.053342 9.469992 10.900761 33 H 5.003432 6.454744 8.788989 8.599176 9.773289 34 H 2.963983 3.065757 4.268604 4.684794 6.032732 35 H 4.862162 5.264427 6.676030 6.282062 6.995284 36 H 1.085500 2.131135 4.486130 3.910828 4.943586 37 H 4.931601 3.482908 1.080095 2.212210 2.944576 38 H 6.292948 4.840258 2.722837 2.734355 2.162113 39 H 8.228071 6.868848 5.068349 4.654513 3.406394 40 H 6.951561 6.156440 5.896755 4.634855 3.406445 41 H 4.470996 3.733539 4.038677 2.675805 2.146679 42 H 2.751554 4.143834 6.478748 6.199416 7.343657 43 H 3.082654 4.110017 6.087926 6.127031 7.400678 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922084 13.243347 13.627496 12.754972 11.378640 33 H 11.051242 12.174187 12.159949 11.019235 9.770176 34 H 6.964158 8.243454 8.690945 7.976401 6.645840 35 H 8.124415 8.980850 8.850469 7.836021 6.842594 36 H 6.262178 7.326737 7.310507 6.225611 4.935244 37 H 2.912487 4.246258 5.282278 5.310445 4.312356 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602043 9.716956 9.742184 8.658659 7.391397 43 H 8.490085 9.705166 9.958762 9.056298 7.743280 31 32 33 34 35 31 C 0.000000 32 H 15.041345 0.000000 33 H 13.450725 4.167569 0.000000 34 H 10.088191 5.542207 6.116182 0.000000 35 H 9.977809 7.926743 7.016490 4.185970 0.000000 36 H 8.629804 6.874834 4.862091 3.974839 5.106808 37 H 6.624622 9.746128 9.766712 4.959502 7.468632 38 H 4.587105 11.773274 11.261096 6.856862 8.499933 39 H 2.673357 14.056225 13.152392 9.028128 9.903461 40 H 2.673816 13.231913 11.204425 8.591782 7.996030 41 H 4.601124 10.751168 8.889193 6.242736 6.149390 42 H 11.050403 5.193887 2.567924 4.796742 6.233335 43 H 11.319901 4.805311 3.522069 4.759606 7.292444 36 37 38 39 40 36 H 0.000000 37 H 5.559493 0.000000 38 H 6.611069 2.251666 0.000000 39 H 8.325681 4.699117 2.460951 0.000000 40 H 6.548764 6.332375 4.958548 4.300514 0.000000 41 H 4.133201 4.785251 4.295367 4.958039 2.483773 42 H 2.487947 7.486299 8.829376 10.683434 8.927336 43 H 3.234466 6.967947 8.516962 10.571866 9.498306 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120499 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267979 0.0637221 0.0618063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5504123834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000082 -0.000046 0.000031 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1926. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2343 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1926. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1852 687. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000000350 -0.000000945 2 9 -0.000000349 0.000000628 0.000000405 3 9 -0.000000648 0.000001376 0.000000619 4 8 0.000000428 0.000000897 -0.000000957 5 1 0.000000014 0.000001438 -0.000000675 6 7 -0.000000363 0.000003093 -0.000000586 7 7 -0.000000078 0.000001715 -0.000000818 8 7 -0.000000514 0.000001971 -0.000000600 9 7 0.000000077 -0.000000527 0.000000072 10 7 0.000000534 -0.000003578 0.000001049 11 6 -0.000000253 0.000002691 -0.000000155 12 6 -0.000000306 0.000002020 -0.000000392 13 6 -0.000000293 0.000001394 -0.000000352 14 6 -0.000000187 0.000000401 -0.000000368 15 6 -0.000000010 0.000001116 0.000000482 16 6 -0.000000356 0.000000793 0.000000021 17 6 -0.000000286 0.000000257 0.000000532 18 6 -0.000000546 0.000001142 0.000000977 19 6 -0.000000638 0.000000973 0.000000973 20 6 -0.000000481 0.000000852 0.000000627 21 6 -0.000000076 0.000000462 -0.000000473 22 6 0.000000187 -0.000000255 -0.000000123 23 6 0.000000695 -0.000000897 -0.000000863 24 6 0.000000323 -0.000000980 -0.000000153 25 6 0.000000322 -0.000001526 0.000000009 26 6 0.000000655 -0.000002111 -0.000000448 27 6 0.000000520 -0.000002466 0.000000181 28 6 0.000000431 -0.000002657 0.000000393 29 6 0.000000163 -0.000002069 0.000000775 30 6 0.000000107 -0.000001836 0.000000452 31 6 0.000000286 -0.000003306 0.000000567 32 1 -0.000000182 0.000002777 -0.000000853 33 1 -0.000000557 0.000002283 0.000000195 34 1 0.000000008 0.000000687 -0.000000341 35 1 -0.000000682 0.000000398 0.000001310 36 1 -0.000000141 0.000000287 0.000000237 37 1 0.000000695 -0.000001153 -0.000000909 38 1 0.000000771 -0.000001993 -0.000000585 39 1 0.000000785 -0.000002936 -0.000000208 40 1 0.000000034 -0.000002313 0.000001094 41 1 0.000000019 -0.000001319 0.000000649 42 1 -0.000000375 0.000001339 -0.000000037 43 1 0.000000140 0.000001280 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000098 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -8.19D-12 DEPred=-1.84D-11 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.95465344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23285 0.76715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 -0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 -0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05451 0.00000 0.00000 -0.00000 -0.00000 2.05451 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 0.00000 0.00000 2.94316 R22 2.78007 -0.00000 0.00000 -0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 -0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 -0.00000 0.00000 2.78444 R25 2.97792 -0.00000 -0.00000 0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74905 0.00000 0.00000 -0.00000 0.00000 2.74906 R29 2.53996 0.00000 -0.00000 0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 0.00000 -0.00000 2.05675 R31 2.51499 0.00000 -0.00000 0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 -0.00000 0.00000 0.00000 2.05130 R34 2.58530 0.00000 0.00000 0.00000 0.00000 2.58530 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78755 0.00000 -0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 -0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 -0.00000 0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 -0.00000 0.00000 -0.00000 2.64567 R42 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R43 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 0.00000 2.04742 A1 1.55320 -0.00000 -0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 -0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 -0.00000 0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A7 2.27459 -0.00000 -0.00000 0.00000 0.00000 2.27459 A8 1.94968 -0.00000 -0.00000 0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 -0.00000 0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14189 -0.00000 -0.00000 0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A16 1.88750 -0.00000 -0.00000 0.00000 0.00000 1.88750 A17 1.90353 -0.00000 -0.00000 -0.00000 -0.00000 1.90353 A18 1.96165 -0.00000 -0.00000 0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 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0.01732 D91 0.00725 -0.00000 0.00000 -0.00000 0.00000 0.00725 D92 -3.12513 0.00000 0.00001 -0.00000 0.00001 -3.12512 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 -0.00000 0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 -0.00000 0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12876 -0.00000 -0.00001 0.00000 -0.00001 3.12875 D100 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.537308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606832 5.318276 7.278278 2 9 0 -1.117580 7.949353 3.829993 3 9 0 3.886698 9.618564 3.858123 4 8 0 3.104097 5.630774 4.900763 5 1 0 3.259506 5.388347 3.966190 6 7 0 5.281235 7.428712 0.957491 7 7 0 4.376839 6.028876 2.470985 8 7 0 4.959886 7.077849 3.090272 9 7 0 2.045529 7.545526 8.477223 10 7 0 -0.362070 9.394117 15.463716 11 6 0 4.592461 6.285999 1.193335 12 6 0 5.490397 7.901371 2.173729 13 6 0 4.932936 7.176721 4.541278 14 6 0 3.528689 6.933776 5.059557 15 6 0 2.414500 8.012837 4.918589 16 6 0 1.056036 7.523325 4.579228 17 6 0 0.112347 8.380427 4.146400 18 6 0 0.347007 9.811560 4.260665 19 6 0 1.636145 10.187592 4.203196 20 6 0 2.660898 9.352326 4.356319 21 6 0 3.059346 7.586274 6.291727 22 6 0 2.276071 6.926762 7.357085 23 6 0 0.975928 5.536116 8.857420 24 6 0 1.308885 6.770027 9.345535 25 6 0 0.949586 7.317670 10.667251 26 6 0 0.334601 6.521075 11.642167 27 6 0 -0.006421 7.050540 12.876471 28 6 0 0.270967 8.394682 13.152908 29 6 0 0.890091 9.199489 12.190662 30 6 0 1.225467 8.659656 10.957989 31 6 0 -0.079692 8.948472 14.433018 32 1 0 4.240155 5.626631 0.413501 33 1 0 6.002600 8.815479 2.436781 34 1 0 0.824409 6.471839 4.695390 35 1 0 -0.477022 10.448584 4.576518 36 1 0 3.686047 8.378500 6.689137 37 1 0 0.399311 4.753533 9.328251 38 1 0 0.125872 5.475462 11.443457 39 1 0 -0.481503 6.430898 13.628524 40 1 0 1.103178 10.239257 12.412131 41 1 0 1.704740 9.273122 10.204455 42 1 0 5.314120 8.155707 4.821089 43 1 0 5.575876 6.399897 4.964202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122075 0.000000 3 F 5.948758 5.275401 0.000000 4 O 2.827018 4.934057 4.195478 0.000000 5 H 3.702184 5.073084 4.277825 0.977931 0.000000 6 N 7.609699 7.033291 3.892796 4.849939 4.159657 7 N 5.593563 5.976937 3.879466 2.771674 1.973411 8 N 5.646101 6.184036 2.862964 2.969151 2.552046 9 N 2.567209 5.636052 5.387344 4.192602 5.145539 10 N 9.353634 11.747410 12.360914 11.736825 12.702564 11 C 6.846677 6.505635 4.324950 4.048403 3.204883 12 C 6.914541 6.812553 2.890984 4.276302 3.808554 13 C 4.691263 6.140980 2.742976 2.421536 2.515825 14 C 3.350536 4.912335 2.963057 1.379605 1.912135 15 C 3.671664 3.696574 2.422873 2.479937 2.917027 16 C 3.528525 2.338260 3.594811 2.807078 3.128774 17 C 4.628057 1.341141 3.982689 4.132823 4.346220 18 C 5.557224 2.407968 3.567730 5.048786 5.304166 19 C 5.759099 3.568193 2.346882 4.837983 5.071906 20 C 5.091410 4.064757 1.349692 3.787188 4.027861 21 C 2.868256 4.861962 3.276758 2.400160 3.206098 22 C 1.743937 5.000294 4.699219 2.898057 3.851238 23 C 1.714405 5.956635 7.080391 4.493684 5.400064 24 C 2.543601 6.140012 6.698580 4.927138 5.886537 25 C 3.989322 7.170794 7.764339 6.382783 7.345899 26 C 4.702002 8.073343 9.099625 7.342293 8.292090 27 C 6.078083 9.158673 10.152917 8.677729 9.634431 28 C 6.764621 9.436266 10.048106 9.152253 10.117569 29 C 6.301512 8.688750 8.864902 8.413096 9.369144 30 C 4.985031 7.536759 7.642628 7.028042 7.982733 31 C 8.198353 10.700448 11.314136 10.583361 11.548992 32 H 7.358983 6.765559 5.284495 4.628840 3.693244 33 H 7.415746 7.306721 2.672489 4.961338 4.648536 34 H 2.934996 2.589069 4.469956 2.438554 2.763220 35 H 6.161332 2.685847 4.499675 6.011726 6.319821 36 H 3.746357 5.606577 3.097202 3.329707 4.066619 37 H 2.445288 6.537971 8.108804 5.261946 6.110270 38 H 4.423423 8.101304 9.425837 7.190326 8.107821 39 H 6.776777 9.935870 11.167056 9.469453 10.413585 40 H 7.129247 9.155791 9.016889 9.036728 9.975720 41 H 4.920661 7.095887 6.719836 6.584379 7.511639 42 H 5.275677 6.510885 2.259378 3.356462 3.551137 43 H 4.719975 6.963448 3.799546 2.589454 2.717505 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187173 6.618922 6.142592 0.000000 10 N 15.688859 14.233523 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422437 12 C 1.321511 2.198775 1.341523 7.192203 14.598063 13 C 3.609480 2.431647 1.454621 4.895385 12.339108 14 C 4.488132 2.870350 2.438681 3.775505 11.377074 15 C 4.924396 3.711824 3.270464 3.608102 10.991679 16 C 5.565810 4.207825 4.201843 4.021686 11.134765 17 C 6.147545 5.150019 5.129401 4.815628 11.372523 18 C 6.398088 5.809578 5.488319 5.079296 11.233228 19 C 5.606489 5.273223 4.685762 5.041370 11.463934 20 C 4.703031 4.188587 3.472963 4.541481 11.511488 21 C 5.780631 4.331206 3.757641 2.409539 9.954887 22 C 7.087861 5.393830 5.042954 1.300279 8.874970 23 C 9.193828 7.252279 7.176967 2.307883 7.766439 24 C 9.304447 7.564462 7.249337 1.377683 6.863679 25 C 10.632730 8.976961 8.576166 2.459519 5.388707 26 C 11.809119 10.034566 9.738488 3.740808 4.831560 27 C 13.044708 11.337147 10.974272 4.879436 3.508943 28 C 13.219838 11.685834 11.179296 5.072689 2.596043 29 C 12.190240 10.801959 10.192237 4.226141 3.509797 30 C 10.861605 9.427693 8.851496 2.840421 4.833351 31 C 14.582148 13.094844 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129240 7.331993 14.510165 34 H 5.894981 4.214730 4.477256 4.116576 11.220708 35 H 7.441405 6.893987 6.567401 5.477820 10.938748 36 H 6.024823 4.877574 4.033136 2.565618 9.716583 37 H 10.052830 8.029280 8.069304 3.351046 7.730373 38 H 11.846875 9.943955 9.783202 4.094972 5.635285 39 H 13.955639 12.176033 11.877795 5.845014 3.487529 40 H 12.512558 11.281425 10.571932 4.860835 3.489038 41 H 10.084617 8.801806 8.125687 2.466588 5.652095 42 H 3.931539 3.305283 2.069539 4.941995 12.125111 43 H 4.147169 2.791322 2.085827 5.110492 12.428370 11 12 13 14 15 11 C 0.000000 12 C 2.092102 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621125 1.516426 0.000000 15 C 4.647903 4.124055 2.680294 1.557454 0.000000 16 C 5.049905 5.058943 3.892548 2.586947 1.483311 17 C 5.760091 5.748422 4.984267 3.820739 2.455871 18 C 6.313634 5.870144 5.296401 4.363825 2.818296 19 C 5.746434 4.919432 4.477553 3.860362 2.418095 20 C 4.810173 3.856817 3.151131 2.664018 1.473461 21 C 5.480397 4.792411 2.596564 1.471149 1.575847 22 C 6.615743 6.176483 3.879457 2.616818 2.673011 23 C 8.507634 8.405153 6.081002 4.784747 4.870116 24 C 8.801961 8.378532 6.031586 4.829488 4.729146 25 C 10.202449 9.648813 7.308521 6.184284 5.972968 26 C 11.285509 10.869166 8.485115 7.328251 7.194292 27 C 12.578947 12.061825 9.689614 8.579905 8.373456 28 C 12.890045 12.166684 9.868007 8.845865 8.517310 29 C 11.963995 11.098959 8.885340 7.933997 7.524295 30 C 10.598083 9.794277 7.557685 6.563154 6.189227 31 C 14.290101 13.506017 11.229963 10.244080 9.880323 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873780 4.066939 4.435996 34 H 5.147538 5.493067 4.171403 2.767513 2.225507 35 H 7.380562 6.918943 6.322498 5.350974 3.796152 36 H 5.950124 4.885922 2.759040 2.183465 2.210290 37 H 9.279430 9.328196 7.024294 5.724353 5.842018 38 H 11.210369 10.981395 8.581505 7.379703 7.365460 39 H 13.431308 13.001470 10.604265 9.474266 9.314094 40 H 12.396158 11.381489 9.273430 8.418411 7.926518 41 H 9.922808 8.983621 6.847460 5.938796 5.480188 42 H 4.144539 2.665385 1.087202 2.176637 2.904774 43 H 3.898656 3.169932 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454737 0.000000 19 C 2.752498 2.364536 1.344091 0.000000 20 C 2.443463 2.735647 2.360961 1.330878 0.000000 21 C 2.636260 3.730671 4.053874 3.626889 2.650190 22 C 3.092065 4.135618 4.650931 4.581433 3.877634 23 C 4.717875 5.570420 6.309129 6.613162 6.136977 24 C 4.832089 5.572800 6.002669 6.183082 5.778277 25 C 6.092426 6.659723 6.901227 7.105759 6.848085 26 C 7.170082 7.726131 8.081708 8.394977 8.155441 27 C 8.378340 8.831582 9.054295 9.368288 9.219859 28 C 8.653531 9.007916 9.004739 9.229062 9.165633 29 C 7.795576 8.123170 7.972103 8.082856 8.033433 30 C 6.481401 6.907586 6.852206 6.937613 6.791340 31 C 10.020884 10.304080 10.217816 10.446471 10.450540 32 H 5.575781 6.209407 6.889913 6.476498 5.649838 33 H 5.543305 6.148751 6.025318 4.906001 3.890990 34 H 1.082944 2.109770 3.401563 3.835100 3.432909 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385983 4.370392 3.695242 2.727876 37 H 5.536810 6.331532 7.160084 7.571324 7.140293 38 H 7.223337 7.854046 8.393041 8.769633 8.466637 39 H 9.243765 9.698659 9.993602 10.365037 10.216810 40 H 8.290530 8.529906 8.197629 8.226380 8.252832 41 H 5.926701 6.327135 6.120620 6.070919 5.926314 42 H 4.311575 5.250156 5.265751 4.247099 2.947456 43 H 4.673248 5.868684 6.282952 5.517903 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705809 4.230831 32 H 6.307777 7.332212 9.053349 9.470002 10.900772 33 H 5.003428 6.454739 8.788984 8.599169 9.773280 34 H 2.963984 3.065762 4.268609 4.684814 6.032762 35 H 4.862166 5.264437 6.676041 6.282099 6.995345 36 H 1.085500 2.131134 4.486128 3.910824 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751551 4.143830 6.478745 6.199406 7.343641 43 H 3.082651 4.110012 6.087922 6.127013 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922093 13.243358 13.627511 12.754990 11.378656 33 H 11.051227 12.174172 12.159937 11.019229 9.770172 34 H 6.964197 8.243498 8.690986 7.976433 6.645866 35 H 8.124497 8.980946 8.850563 7.836098 6.842654 36 H 6.262166 7.326726 7.310498 6.225607 4.935241 37 H 2.912490 4.246260 5.282277 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602019 9.716930 9.742162 8.658644 7.391386 43 H 8.490045 9.705122 9.958722 9.056270 7.743259 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450712 4.167569 0.000000 34 H 10.088236 5.542226 6.116177 0.000000 35 H 9.977916 7.926771 7.016481 4.185971 0.000000 36 H 8.629795 6.874840 4.862087 3.974840 5.106814 37 H 6.624621 9.746135 9.766709 4.959505 7.468637 38 H 4.587105 11.773279 11.261077 6.856903 8.500016 39 H 2.673357 14.056235 13.152373 9.028176 9.903567 40 H 2.673816 13.231933 11.204422 8.591812 7.996104 41 H 4.601125 10.751186 8.889194 6.242752 6.149428 42 H 11.050378 5.193887 2.567923 4.796740 6.233331 43 H 11.319857 4.805306 3.522071 4.759609 7.292444 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611054 2.251676 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548763 6.332371 4.958548 4.300514 0.000000 41 H 4.133205 4.785245 4.295367 4.958039 2.483773 42 H 2.487942 7.486297 8.829348 10.683404 8.927325 43 H 3.234458 6.967946 8.516917 10.571816 9.498282 41 42 43 41 H 0.000000 42 H 6.576994 0.000000 43 H 7.120489 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489396683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000066 0.000038 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2895 945. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2544 1766. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000000242 -0.000000815 2 9 -0.000000285 0.000000648 0.000000435 3 9 -0.000000604 0.000001416 0.000000607 4 8 0.000000232 0.000000867 -0.000000821 5 1 0.000000058 0.000001342 -0.000000886 6 7 -0.000000447 0.000002784 -0.000000369 7 7 -0.000000075 0.000001989 -0.000000766 8 7 -0.000000348 0.000001884 -0.000000482 9 7 0.000000111 -0.000000575 -0.000000059 10 7 0.000000428 -0.000003601 0.000000917 11 6 -0.000000286 0.000002632 -0.000000606 12 6 -0.000000407 0.000002217 -0.000000235 13 6 -0.000000100 0.000001307 -0.000000391 14 6 -0.000000112 0.000000784 -0.000000324 15 6 -0.000000137 0.000000884 0.000000175 16 6 -0.000000190 0.000000741 0.000000027 17 6 -0.000000424 0.000000625 0.000000448 18 6 -0.000000593 0.000000801 0.000001022 19 6 -0.000000609 0.000000933 0.000001032 20 6 -0.000000521 0.000000974 0.000000608 21 6 -0.000000075 0.000000412 -0.000000155 22 6 0.000000210 -0.000000151 -0.000000212 23 6 0.000000547 -0.000000975 -0.000000681 24 6 0.000000320 -0.000001047 -0.000000225 25 6 0.000000360 -0.000001599 0.000000005 26 6 0.000000566 -0.000002099 -0.000000263 27 6 0.000000562 -0.000002622 0.000000004 28 6 0.000000399 -0.000002645 0.000000475 29 6 0.000000205 -0.000002143 0.000000690 30 6 0.000000182 -0.000001673 0.000000485 31 6 0.000000400 -0.000003218 0.000000672 32 1 -0.000000233 0.000002773 -0.000000891 33 1 -0.000000559 0.000002299 0.000000159 34 1 -0.000000013 0.000000602 -0.000000312 35 1 -0.000000655 0.000000425 0.000001309 36 1 -0.000000163 0.000000319 0.000000185 37 1 0.000000670 -0.000001181 -0.000000914 38 1 0.000000719 -0.000002008 -0.000000617 39 1 0.000000745 -0.000002940 -0.000000220 40 1 0.000000043 -0.000002249 0.000001094 41 1 0.000000014 -0.000001321 0.000000682 42 1 -0.000000296 0.000001315 -0.000000046 43 1 0.000000033 0.000001316 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003601 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000025 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.55D-11 DEPred=-3.54D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.05985309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71320 0.28680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 0.00000 0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 0.00000 2.86563 R19 2.05451 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 -0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 -0.00000 0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 -0.00000 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0.01732 D91 0.00725 0.00000 -0.00000 0.00000 -0.00000 0.00725 D92 -3.12512 -0.00000 -0.00000 0.00000 -0.00000 -3.12512 D93 3.13501 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 -0.00000 0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 -0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 -0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 -0.00000 0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D108 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.475381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606848 5.318270 7.278281 2 9 0 -1.117588 7.949358 3.830026 3 9 0 3.886690 9.618561 3.858107 4 8 0 3.104101 5.630771 4.900760 5 1 0 3.259504 5.388348 3.966186 6 7 0 5.281239 7.428708 0.957484 7 7 0 4.376832 6.028880 2.470979 8 7 0 4.959885 7.077849 3.090266 9 7 0 2.045534 7.545524 8.477221 10 7 0 -0.362091 9.394126 15.463703 11 6 0 4.592456 6.286001 1.193329 12 6 0 5.490403 7.901367 2.173722 13 6 0 4.932938 7.176722 4.541272 14 6 0 3.528692 6.933774 5.059554 15 6 0 2.414503 8.012834 4.918589 16 6 0 1.056036 7.523324 4.579236 17 6 0 0.112343 8.380430 4.146424 18 6 0 0.347006 9.811562 4.260696 19 6 0 1.636143 10.187592 4.203215 20 6 0 2.660897 9.352324 4.356321 21 6 0 3.059353 7.586271 6.291726 22 6 0 2.276079 6.926759 7.357085 23 6 0 0.975941 5.536110 8.857422 24 6 0 1.308892 6.770024 9.345535 25 6 0 0.949588 7.317670 10.667248 26 6 0 0.334596 6.521077 11.642161 27 6 0 -0.006432 7.050544 12.876463 28 6 0 0.270957 8.394686 13.152900 29 6 0 0.890089 9.199490 12.190657 30 6 0 1.225470 8.659655 10.957986 31 6 0 -0.079708 8.948479 14.433007 32 1 0 4.240146 5.626634 0.413495 33 1 0 6.002613 8.815471 2.436775 34 1 0 0.824410 6.471838 4.695394 35 1 0 -0.477019 10.448585 4.576563 36 1 0 3.686054 8.378498 6.689135 37 1 0 0.399328 4.753525 9.328255 38 1 0 0.125865 5.475464 11.443452 39 1 0 -0.481519 6.430905 13.628515 40 1 0 1.103176 10.239259 12.412125 41 1 0 1.704748 9.273120 10.204453 42 1 0 5.314119 8.155710 4.821081 43 1 0 5.575881 6.399900 4.964195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934063 4.195478 0.000000 5 H 3.702182 5.073091 4.277821 0.977930 0.000000 6 N 7.609702 7.033317 3.892793 4.849941 4.159660 7 N 5.593562 5.976947 3.879456 2.771673 1.973410 8 N 5.646101 6.184048 2.862962 2.969151 2.552048 9 N 2.567209 5.636031 5.387351 4.192602 5.145539 10 N 9.353634 11.747365 12.360921 11.736826 12.702563 11 C 6.846678 6.505654 4.324940 4.048404 3.204884 12 C 6.914544 6.812576 2.890987 4.276304 3.808557 13 C 4.691262 6.140985 2.742978 2.421537 2.515827 14 C 3.350536 4.912338 2.963059 1.379605 1.912135 15 C 3.671666 3.696574 2.422874 2.479937 2.917024 16 C 3.528527 2.338260 3.594809 2.807081 3.128774 17 C 4.628055 1.341141 3.982687 4.132827 4.346224 18 C 5.557220 2.407968 3.567730 5.048788 5.304169 19 C 5.759096 3.568192 2.346883 4.837983 5.071906 20 C 5.091411 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000283 4.699225 2.898057 3.851237 23 C 1.714405 5.956621 7.080396 4.493684 5.400063 24 C 2.543601 6.139989 6.698587 4.927138 5.886536 25 C 3.989322 7.170764 7.764346 6.382784 7.345898 26 C 4.702002 8.073307 9.099631 7.342294 8.292090 27 C 6.078083 9.158633 10.152923 8.677730 9.634431 28 C 6.764621 9.436226 10.048113 9.152254 10.117569 29 C 6.301512 8.688713 8.864909 8.413096 9.369143 30 C 4.985031 7.536727 7.642635 7.028042 7.982732 31 C 8.198353 10.700404 11.314143 10.583362 11.548992 32 H 7.358983 6.765578 5.284483 4.628840 3.693244 33 H 7.415750 7.306747 2.672502 4.961341 4.648539 34 H 2.935001 2.589070 4.469953 2.438557 2.763218 35 H 6.161324 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606571 3.097213 3.329708 4.066619 37 H 2.445288 6.537959 8.108809 5.261945 6.110269 38 H 4.423423 8.101270 9.425842 7.190328 8.107822 39 H 6.776777 9.935828 11.167062 9.469455 10.413586 40 H 7.129248 9.155755 9.016897 9.036728 9.975719 41 H 4.920661 7.095861 6.719844 6.584379 7.511637 42 H 5.275676 6.510885 2.259382 3.356463 3.551138 43 H 4.719973 6.963453 3.799549 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618920 6.142593 0.000000 10 N 15.688863 14.233523 13.667134 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192207 14.598069 13 C 3.609480 2.431648 1.454621 4.895387 12.339113 14 C 4.488135 2.870348 2.438682 3.775505 11.377075 15 C 4.924402 3.711820 3.270465 3.608099 10.991673 16 C 5.565822 4.207826 4.201847 4.021678 11.134748 17 C 6.147568 5.150026 5.129411 4.815610 11.372488 18 C 6.398113 5.809584 5.488329 5.079273 11.233185 19 C 5.606508 5.273225 4.685768 5.041354 11.463905 20 C 4.703039 4.188583 3.472964 4.541478 11.511479 21 C 5.780635 4.331204 3.757641 2.409539 9.954887 22 C 7.087865 5.393828 5.042955 1.300279 8.874971 23 C 9.193831 7.252278 7.176967 2.307883 7.766439 24 C 9.304450 7.564461 7.249338 1.377683 6.863679 25 C 10.632734 8.976960 8.576168 2.459519 5.388707 26 C 11.809123 10.034566 9.738491 3.740808 4.831560 27 C 13.044713 11.337147 10.974275 4.879437 3.508943 28 C 13.219842 11.685833 11.179299 5.072689 2.596043 29 C 12.190243 10.801958 10.192239 4.226140 3.509797 30 C 10.861608 9.427691 8.851497 2.840421 4.833351 31 C 14.582152 13.094844 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182810 33 H 2.152160 3.226364 2.129239 7.332000 14.510174 34 H 5.894988 4.214728 4.477258 4.116572 11.220697 35 H 7.441432 6.893993 6.567409 5.477789 10.938689 36 H 6.024826 4.877573 4.033137 2.565619 9.716585 37 H 10.052833 8.029278 8.069305 3.351046 7.730373 38 H 11.846879 9.943956 9.783205 4.094973 5.635285 39 H 13.955644 12.176034 11.877799 5.845015 3.487530 40 H 12.512561 11.281423 10.571934 4.860835 3.489038 41 H 10.084620 8.801804 8.125688 2.466587 5.652095 42 H 3.931538 3.305283 2.069538 4.941997 12.125116 43 H 4.147167 2.791326 2.085828 5.110494 12.428378 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647903 4.124062 2.680293 1.557453 0.000000 16 C 5.049911 5.058955 3.892550 2.586948 1.483311 17 C 5.760106 5.748442 4.984270 3.820740 2.455871 18 C 6.313650 5.870165 5.296403 4.363824 2.818295 19 C 5.746444 4.919450 4.477553 3.860361 2.418093 20 C 4.810174 3.856827 3.151130 2.664017 1.473461 21 C 5.480398 4.792416 2.596563 1.471149 1.575847 22 C 6.615744 6.176487 3.879457 2.616818 2.673011 23 C 8.507634 8.405156 6.081002 4.784747 4.870116 24 C 8.801962 8.378536 6.031588 4.829488 4.729144 25 C 10.202449 9.648818 7.308524 6.184285 5.972965 26 C 11.285510 10.869171 8.485119 7.328252 7.194288 27 C 12.578948 12.061831 9.689618 8.579907 8.373451 28 C 12.890045 12.166690 9.868011 8.845866 8.517305 29 C 11.963995 11.098964 8.885342 7.933998 7.524291 30 C 10.598083 9.794281 7.557687 6.563154 6.189224 31 C 14.290101 13.506023 11.229967 10.244082 9.880317 32 H 1.080290 3.136232 4.463325 4.878591 5.415053 33 H 3.151653 1.080343 2.873780 4.066944 4.436007 34 H 5.147540 5.493075 4.171405 2.767515 2.225507 35 H 7.380580 6.918966 6.322497 5.350971 3.796150 36 H 5.950125 4.885927 2.759040 2.183466 2.210291 37 H 9.279430 9.328199 7.024294 5.724353 5.842018 38 H 11.210371 10.981401 8.581510 7.379705 7.365456 39 H 13.431309 13.001476 10.604271 9.474268 9.314089 40 H 12.396157 11.381493 9.273432 8.418411 7.926514 41 H 9.922807 8.983625 6.847460 5.938796 5.480185 42 H 4.144538 2.665385 1.087203 2.176637 2.904772 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730667 4.053866 3.626882 2.650190 22 C 3.092062 4.135609 4.650918 4.581425 3.877633 23 C 4.717871 5.570409 6.309115 6.613153 6.136976 24 C 4.832081 5.572781 6.002646 6.183067 5.778274 25 C 6.092415 6.659698 6.901197 7.105740 6.848080 26 C 7.170069 7.726103 8.081676 8.394956 8.155435 27 C 8.378326 8.831551 9.054258 9.368263 9.219852 28 C 8.653516 9.007884 9.004700 9.229036 9.165626 29 C 7.795563 8.123141 7.972067 8.082832 8.033427 30 C 6.481390 6.907561 6.852174 6.937592 6.791335 31 C 10.020868 10.304046 10.217775 10.446444 10.450532 32 H 5.575786 6.209421 6.889928 6.476507 5.649838 33 H 5.543320 6.148775 6.025344 4.906025 3.891006 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385977 4.370382 3.695234 2.727876 37 H 5.536807 6.331522 7.160071 7.571316 7.140292 38 H 7.223324 7.854019 8.393011 8.769613 8.466632 39 H 9.243750 9.698627 9.993564 10.365012 10.216802 40 H 8.290517 8.529877 8.197592 8.226355 8.252826 41 H 5.926692 6.327114 6.120591 6.070900 5.926310 42 H 4.311575 5.250156 5.265748 4.247095 2.947453 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127305 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307777 7.332211 9.053349 9.470001 10.900771 33 H 5.003435 6.454745 8.788990 8.599176 9.773288 34 H 2.963985 3.065762 4.268609 4.684811 6.032756 35 H 4.862155 5.264420 6.676021 6.282068 6.995304 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471000 3.733542 4.038675 2.675805 2.146679 42 H 2.751550 4.143830 6.478745 6.199407 7.343644 43 H 3.082649 4.110011 6.087922 6.127016 7.400655 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922093 13.243357 13.627510 12.754988 11.378655 33 H 11.051235 12.174180 12.159946 11.019237 9.770180 34 H 6.964189 8.243488 8.690977 7.976426 6.645860 35 H 8.124452 8.980895 8.850510 7.836047 6.842609 36 H 6.262168 7.326728 7.310500 6.225608 4.935242 37 H 2.912489 4.246259 5.282277 5.310442 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602024 9.716935 9.742166 8.658647 7.391388 43 H 8.490052 9.705129 9.958729 9.056274 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088226 5.542227 6.116188 0.000000 35 H 9.977859 7.926789 7.016507 4.185971 0.000000 36 H 8.629797 6.874840 4.862093 3.974841 5.106799 37 H 6.624621 9.746135 9.766714 4.959506 7.468618 38 H 4.587105 11.773279 11.261085 6.856895 8.499974 39 H 2.673357 14.056234 13.152382 9.028166 9.903515 40 H 2.673816 13.231931 11.204430 8.591805 7.996053 41 H 4.601125 10.751184 8.889201 6.242749 6.149388 42 H 11.050384 5.193886 2.567922 4.796740 6.233325 43 H 11.319865 4.805309 3.522064 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611057 2.251674 0.000000 39 H 8.325670 4.699120 2.460951 0.000000 40 H 6.548764 6.332371 4.958548 4.300514 0.000000 41 H 4.133205 4.785246 4.295367 4.958039 2.483773 42 H 2.487942 7.486297 8.829354 10.683410 8.927327 43 H 3.234457 6.967946 8.516925 10.571825 9.498285 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120489 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267963 0.0637219 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5492131196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000013 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3274 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1797 1754. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000000249 -0.000000823 2 9 -0.000000290 0.000000627 0.000000388 3 9 -0.000000552 0.000001440 0.000000622 4 8 0.000000205 0.000000954 -0.000000852 5 1 0.000000092 0.000001290 -0.000000873 6 7 -0.000000464 0.000002798 -0.000000363 7 7 -0.000000060 0.000002023 -0.000000810 8 7 -0.000000248 0.000001915 -0.000000405 9 7 0.000000151 -0.000000593 0.000000026 10 7 0.000000460 -0.000003611 0.000000960 11 6 -0.000000290 0.000002481 -0.000000644 12 6 -0.000000487 0.000002291 -0.000000153 13 6 -0.000000116 0.000001353 -0.000000430 14 6 -0.000000044 0.000000704 -0.000000360 15 6 -0.000000199 0.000000885 0.000000275 16 6 -0.000000196 0.000000706 0.000000110 17 6 -0.000000402 0.000000650 0.000000489 18 6 -0.000000532 0.000000784 0.000000930 19 6 -0.000000663 0.000000889 0.000000988 20 6 -0.000000540 0.000001071 0.000000670 21 6 -0.000000072 0.000000408 -0.000000267 22 6 0.000000098 -0.000000160 -0.000000206 23 6 0.000000491 -0.000000909 -0.000000736 24 6 0.000000359 -0.000001052 -0.000000230 25 6 0.000000351 -0.000001598 -0.000000022 26 6 0.000000570 -0.000002086 -0.000000243 27 6 0.000000609 -0.000002439 0.000000061 28 6 0.000000395 -0.000002615 0.000000547 29 6 0.000000126 -0.000002251 0.000000825 30 6 0.000000140 -0.000001667 0.000000495 31 6 0.000000436 -0.000003298 0.000000439 32 1 -0.000000229 0.000002763 -0.000000916 33 1 -0.000000596 0.000002315 0.000000155 34 1 -0.000000021 0.000000614 -0.000000292 35 1 -0.000000668 0.000000434 0.000001268 36 1 -0.000000123 0.000000314 0.000000202 37 1 0.000000665 -0.000001185 -0.000000912 38 1 0.000000734 -0.000002039 -0.000000625 39 1 0.000000780 -0.000002945 -0.000000232 40 1 0.000000036 -0.000002272 0.000001071 41 1 0.000000010 -0.000001312 0.000000643 42 1 -0.000000300 0.000001297 -0.000000048 43 1 0.000000040 0.000001275 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000043 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.59D-11 DEPred=-5.48D-12 R= 2.91D+00 Trust test= 2.91D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.07426302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32680 0.67320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 -0.00000 2.74883 R13 2.45717 0.00000 -0.00000 0.00000 -0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 -0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 -0.00000 0.00000 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-0.00000 -0.00104 D109 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.501254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606835 5.318275 7.278278 2 9 0 -1.117584 7.949355 3.830004 3 9 0 3.886694 9.618563 3.858115 4 8 0 3.104098 5.630773 4.900762 5 1 0 3.259505 5.388347 3.966189 6 7 0 5.281240 7.428709 0.957489 7 7 0 4.376838 6.028877 2.470984 8 7 0 4.959886 7.077849 3.090270 9 7 0 2.045530 7.545526 8.477222 10 7 0 -0.362074 9.394119 15.463713 11 6 0 4.592463 6.285998 1.193334 12 6 0 5.490401 7.901369 2.173727 13 6 0 4.932936 7.176722 4.541277 14 6 0 3.528689 6.933776 5.059556 15 6 0 2.414500 8.012836 4.918588 16 6 0 1.056035 7.523325 4.579229 17 6 0 0.112345 8.380428 4.146408 18 6 0 0.347005 9.811560 4.260676 19 6 0 1.636143 10.187592 4.203202 20 6 0 2.660896 9.352325 4.356318 21 6 0 3.059347 7.586274 6.291726 22 6 0 2.276072 6.926762 7.357084 23 6 0 0.975930 5.536115 8.857420 24 6 0 1.308886 6.770026 9.345535 25 6 0 0.949586 7.317670 10.667250 26 6 0 0.334600 6.521075 11.642165 27 6 0 -0.006424 7.050541 12.876469 28 6 0 0.270965 8.394683 13.152906 29 6 0 0.890091 9.199489 12.190661 30 6 0 1.225468 8.659656 10.957989 31 6 0 -0.079695 8.948473 14.433015 32 1 0 4.240156 5.626630 0.413500 33 1 0 6.002606 8.815476 2.436780 34 1 0 0.824409 6.471839 4.695389 35 1 0 -0.477022 10.448584 4.576534 36 1 0 3.686048 8.378500 6.689136 37 1 0 0.399315 4.753531 9.328252 38 1 0 0.125870 5.475463 11.443455 39 1 0 -0.481506 6.430900 13.628522 40 1 0 1.103178 10.239257 12.412130 41 1 0 1.704743 9.273122 10.204454 42 1 0 5.314118 8.155710 4.821087 43 1 0 5.575878 6.399900 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948760 5.275400 0.000000 4 O 2.827018 4.934060 4.195478 0.000000 5 H 3.702183 5.073088 4.277823 0.977930 0.000000 6 N 7.609701 7.033304 3.892795 4.849940 4.159659 7 N 5.593563 5.976943 3.879462 2.771674 1.973411 8 N 5.646101 6.184042 2.862963 2.969151 2.552047 9 N 2.567209 5.636045 5.387348 4.192602 5.145539 10 N 9.353634 11.747397 12.360919 11.736825 12.702563 11 C 6.846678 6.505645 4.324946 4.048404 3.204883 12 C 6.914542 6.812564 2.890985 4.276303 3.808555 13 C 4.691263 6.140983 2.742977 2.421536 2.515826 14 C 3.350536 4.912337 2.963058 1.379605 1.912135 15 C 3.671664 3.696574 2.422873 2.479937 2.917026 16 C 3.528525 2.338260 3.594810 2.807080 3.128774 17 C 4.628055 1.341141 3.982688 4.132825 4.346222 18 C 5.557221 2.407968 3.567730 5.048787 5.304167 19 C 5.759097 3.568192 2.346883 4.837983 5.071906 20 C 5.091410 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861960 3.276762 2.400160 3.206098 22 C 1.743937 5.000289 4.699222 2.898057 3.851238 23 C 1.714405 5.956630 7.080394 4.493684 5.400064 24 C 2.543601 6.140004 6.698584 4.927138 5.886536 25 C 3.989322 7.170784 7.764343 6.382783 7.345899 26 C 4.702002 8.073331 9.099628 7.342293 8.292090 27 C 6.078083 9.158661 10.152921 8.677729 9.634431 28 C 6.764621 9.436254 10.048111 9.152253 10.117569 29 C 6.301512 8.688739 8.864907 8.413096 9.369144 30 C 4.985031 7.536749 7.642632 7.028042 7.982733 31 C 8.198353 10.700435 11.314141 10.583361 11.548992 32 H 7.358983 6.765570 5.284491 4.628840 3.693244 33 H 7.415747 7.306733 2.672494 4.961339 4.648537 34 H 2.934997 2.589070 4.469954 2.438556 2.763220 35 H 6.161327 2.685847 4.499675 6.011726 6.319822 36 H 3.746357 5.606574 3.097207 3.329707 4.066619 37 H 2.445288 6.537966 8.108807 5.261946 6.110270 38 H 4.423423 8.101293 9.425840 7.190327 8.107821 39 H 6.776777 9.935857 11.167059 9.469454 10.413585 40 H 7.129248 9.155780 9.016895 9.036728 9.975720 41 H 4.920661 7.095879 6.719841 6.584379 7.511638 42 H 5.275677 6.510884 2.259379 3.356463 3.551137 43 H 4.719975 6.963451 3.799547 2.589455 2.717508 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187175 6.618921 6.142592 0.000000 10 N 15.688861 14.233523 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192205 14.598065 13 C 3.609480 2.431647 1.454621 4.895385 12.339109 14 C 4.488134 2.870349 2.438682 3.775505 11.377074 15 C 4.924399 3.711823 3.270465 3.608101 10.991678 16 C 5.565816 4.207827 4.201845 4.021684 11.134761 17 C 6.147557 5.150024 5.129406 4.815622 11.372513 18 C 6.398101 5.809582 5.488324 5.079287 11.233214 19 C 5.606498 5.273226 4.685765 5.041364 11.463925 20 C 4.703035 4.188586 3.472964 4.541481 11.511487 21 C 5.780633 4.331206 3.757641 2.409539 9.954887 22 C 7.087863 5.393830 5.042954 1.300279 8.874970 23 C 9.193830 7.252279 7.176967 2.307883 7.766439 24 C 9.304448 7.564462 7.249337 1.377683 6.863679 25 C 10.632733 8.976961 8.576167 2.459519 5.388706 26 C 11.809121 10.034566 9.738489 3.740808 4.831560 27 C 13.044710 11.337147 10.974273 4.879436 3.508943 28 C 13.219840 11.685834 11.179297 5.072689 2.596043 29 C 12.190242 10.801959 10.192237 4.226141 3.509796 30 C 10.861607 9.427692 8.851496 2.840421 4.833351 31 C 14.582151 13.094844 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129239 7.331995 14.510168 34 H 5.894985 4.214730 4.477257 4.116576 11.220707 35 H 7.441419 6.893991 6.567405 5.477808 10.938728 36 H 6.024825 4.877574 4.033136 2.565618 9.716583 37 H 10.052832 8.029279 8.069305 3.351046 7.730373 38 H 11.846877 9.943955 9.783202 4.094972 5.635285 39 H 13.955642 12.176033 11.877796 5.845015 3.487529 40 H 12.512560 11.281425 10.571933 4.860835 3.489038 41 H 10.084620 8.801806 8.125687 2.466588 5.652095 42 H 3.931539 3.305283 2.069538 4.941995 12.125111 43 H 4.147168 2.791324 2.085828 5.110492 12.428370 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621127 1.516426 0.000000 15 C 4.647904 4.124058 2.680293 1.557453 0.000000 16 C 5.049909 5.058948 3.892549 2.586948 1.483311 17 C 5.760099 5.748431 4.984269 3.820740 2.455871 18 C 6.313643 5.870154 5.296402 4.363825 2.818296 19 C 5.746440 4.919440 4.477553 3.860362 2.418094 20 C 4.810175 3.856822 3.151131 2.664017 1.473461 21 C 5.480398 4.792413 2.596564 1.471149 1.575847 22 C 6.615744 6.176485 3.879456 2.616818 2.673011 23 C 8.507634 8.405154 6.081001 4.784747 4.870116 24 C 8.801962 8.378534 6.031586 4.829488 4.729146 25 C 10.202450 9.648815 7.308522 6.184285 5.972968 26 C 11.285510 10.869168 8.485115 7.328251 7.194291 27 C 12.578948 12.061827 9.689614 8.579906 8.373455 28 C 12.890045 12.166686 9.868008 8.845866 8.517309 29 C 11.963995 11.098961 8.885340 7.933997 7.524295 30 C 10.598084 9.794279 7.557685 6.563154 6.189227 31 C 14.290102 13.506019 11.229963 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873780 4.066941 4.436001 34 H 5.147539 5.493071 4.171404 2.767514 2.225507 35 H 7.380572 6.918954 6.322497 5.350973 3.796151 36 H 5.950125 4.885925 2.759039 2.183465 2.210291 37 H 9.279431 9.328197 7.024294 5.724353 5.842018 38 H 11.210370 10.981397 8.581506 7.379703 7.365459 39 H 13.431309 13.001472 10.604266 9.474266 9.314093 40 H 12.396158 11.381491 9.273429 8.418411 7.926518 41 H 9.922808 8.983624 6.847460 5.938796 5.480188 42 H 4.144538 2.665385 1.087203 2.176637 2.904773 43 H 3.898656 3.169931 1.093477 2.117805 3.549360 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735646 2.360961 1.330877 0.000000 21 C 2.636260 3.730669 4.053870 3.626886 2.650190 22 C 3.092064 4.135614 4.650926 4.581430 3.877634 23 C 4.717874 5.570416 6.309123 6.613158 6.136977 24 C 4.832087 5.572793 6.002661 6.183076 5.778277 25 C 6.092423 6.659715 6.901216 7.105753 6.848084 26 C 7.170079 7.726122 8.081697 8.394970 8.155439 27 C 8.378337 8.831572 9.054283 9.368280 9.219858 28 C 8.653528 9.007906 9.004726 9.229054 9.165632 29 C 7.795573 8.123162 7.972091 8.082848 8.033432 30 C 6.481399 6.907579 6.852195 6.937606 6.791340 31 C 10.020880 10.304069 10.217803 10.446463 10.450539 32 H 5.575785 6.209415 6.889922 6.476504 5.649839 33 H 5.543311 6.148762 6.025330 4.906012 3.890997 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385980 4.370387 3.695238 2.727876 37 H 5.536809 6.331527 7.160078 7.571320 7.140293 38 H 7.223333 7.854037 8.393031 8.769626 8.466636 39 H 9.243761 9.698649 9.993590 10.365029 10.216809 40 H 8.290527 8.529897 8.197617 8.226373 8.252832 41 H 5.926700 6.327128 6.120610 6.070913 5.926314 42 H 4.311574 5.250156 5.265749 4.247096 2.947453 43 H 4.673250 5.868686 6.282952 5.517902 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332212 9.053350 9.470002 10.900773 33 H 5.003431 6.454742 8.788987 8.599172 9.773283 34 H 2.963984 3.065763 4.268610 4.684814 6.032762 35 H 4.862161 5.264430 6.676032 6.282087 6.995330 36 H 1.085500 2.131134 4.486128 3.910824 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751551 4.143829 6.478745 6.199406 7.343641 43 H 3.082650 4.110011 6.087922 6.127013 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243359 13.627512 12.754990 11.378657 33 H 11.051230 12.174175 12.159940 11.019232 9.770175 34 H 6.964196 8.243497 8.690985 7.976433 6.645866 35 H 8.124481 8.980928 8.850545 7.836081 6.842638 36 H 6.262166 7.326726 7.310498 6.225607 4.935241 37 H 2.912489 4.246260 5.282276 5.310442 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602019 9.716931 9.742162 8.658644 7.391386 43 H 8.490046 9.705122 9.958722 9.056269 7.743258 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450715 4.167569 0.000000 34 H 10.088235 5.542227 6.116181 0.000000 35 H 9.977897 7.926782 7.016492 4.185971 0.000000 36 H 8.629795 6.874840 4.862090 3.974841 5.106807 37 H 6.624621 9.746136 9.766711 4.959506 7.468629 38 H 4.587105 11.773279 11.261079 6.856902 8.500001 39 H 2.673357 14.056235 13.152376 9.028175 9.903549 40 H 2.673816 13.231934 11.204425 8.591812 7.996087 41 H 4.601124 10.751186 8.889197 6.242753 6.149414 42 H 11.050379 5.193887 2.567922 4.796739 6.233328 43 H 11.319857 4.805308 3.522067 4.759611 7.292443 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611055 2.251675 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548763 6.332371 4.958548 4.300514 0.000000 41 H 4.133205 4.785245 4.295367 4.958039 2.483773 42 H 2.487942 7.486297 8.829349 10.683405 8.927324 43 H 3.234457 6.967946 8.516918 10.571817 9.498281 41 42 43 41 H 0.000000 42 H 6.576994 0.000000 43 H 7.120487 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489519350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000011 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 920 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2847 105. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000000258 -0.000000812 2 9 -0.000000299 0.000000653 0.000000440 3 9 -0.000000590 0.000001420 0.000000568 4 8 0.000000196 0.000000909 -0.000000836 5 1 0.000000074 0.000001310 -0.000000887 6 7 -0.000000421 0.000002761 -0.000000345 7 7 -0.000000172 0.000002040 -0.000000794 8 7 -0.000000254 0.000001893 -0.000000436 9 7 0.000000101 -0.000000585 0.000000018 10 7 0.000000420 -0.000003607 0.000000903 11 6 -0.000000315 0.000002540 -0.000000654 12 6 -0.000000410 0.000002282 -0.000000171 13 6 -0.000000117 0.000001347 -0.000000396 14 6 -0.000000075 0.000000810 -0.000000375 15 6 -0.000000184 0.000000781 0.000000215 16 6 -0.000000193 0.000000715 0.000000022 17 6 -0.000000396 0.000000610 0.000000479 18 6 -0.000000568 0.000000811 0.000001019 19 6 -0.000000661 0.000000914 0.000001031 20 6 -0.000000488 0.000001065 0.000000609 21 6 -0.000000077 0.000000411 -0.000000185 22 6 0.000000142 -0.000000169 -0.000000231 23 6 0.000000529 -0.000000913 -0.000000691 24 6 0.000000330 -0.000001042 -0.000000223 25 6 0.000000364 -0.000001609 -0.000000005 26 6 0.000000584 -0.000002072 -0.000000281 27 6 0.000000560 -0.000002604 -0.000000019 28 6 0.000000397 -0.000002644 0.000000447 29 6 0.000000202 -0.000002169 0.000000697 30 6 0.000000175 -0.000001702 0.000000484 31 6 0.000000403 -0.000003194 0.000000721 32 1 -0.000000238 0.000002775 -0.000000908 33 1 -0.000000563 0.000002289 0.000000149 34 1 -0.000000008 0.000000621 -0.000000315 35 1 -0.000000652 0.000000430 0.000001324 36 1 -0.000000129 0.000000324 0.000000195 37 1 0.000000672 -0.000001189 -0.000000913 38 1 0.000000722 -0.000002025 -0.000000619 39 1 0.000000742 -0.000002945 -0.000000210 40 1 0.000000040 -0.000002246 0.000001092 41 1 0.000000021 -0.000001318 0.000000675 42 1 -0.000000286 0.000001299 -0.000000050 43 1 0.000000041 0.000001281 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003607 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000036 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 8.19D-12 DEPred=-8.50D-12 R=-9.63D-01 Trust test=-9.63D-01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.24248466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54126 0.45874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 -0.00000 2.04155 R18 2.86563 0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 0.00000 -0.00000 0.00000 0.00000 2.06637 R21 2.94316 0.00000 -0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 -0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 -0.00000 -0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 -0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 -0.00000 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0.00000 0.01732 D91 0.00725 0.00000 -0.00000 0.00000 0.00000 0.00725 D92 -3.12512 -0.00000 -0.00000 0.00000 -0.00000 -3.12512 D93 3.13501 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D99 3.12875 0.00000 0.00000 -0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 -0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D103 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 0.00000 0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.690024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606840 5.318273 7.278278 2 9 0 -1.117587 7.949357 3.830017 3 9 0 3.886691 9.618561 3.858108 4 8 0 3.104099 5.630772 4.900761 5 1 0 3.259504 5.388348 3.966187 6 7 0 5.281243 7.428707 0.957487 7 7 0 4.376834 6.028879 2.470981 8 7 0 4.959886 7.077849 3.090268 9 7 0 2.045532 7.545525 8.477221 10 7 0 -0.362082 9.394122 15.463709 11 6 0 4.592461 6.285999 1.193331 12 6 0 5.490405 7.901367 2.173725 13 6 0 4.932937 7.176722 4.541274 14 6 0 3.528690 6.933775 5.059555 15 6 0 2.414501 8.012835 4.918588 16 6 0 1.056035 7.523325 4.579233 17 6 0 0.112343 8.380430 4.146417 18 6 0 0.347005 9.811561 4.260687 19 6 0 1.636143 10.187592 4.203209 20 6 0 2.660897 9.352325 4.356319 21 6 0 3.059350 7.586272 6.291726 22 6 0 2.276075 6.926760 7.357085 23 6 0 0.975934 5.536113 8.857420 24 6 0 1.308889 6.770025 9.345534 25 6 0 0.949587 7.317670 10.667249 26 6 0 0.334600 6.521076 11.642164 27 6 0 -0.006426 7.050542 12.876466 28 6 0 0.270961 8.394685 13.152903 29 6 0 0.890088 9.199490 12.190658 30 6 0 1.225467 8.659656 10.957987 31 6 0 -0.079701 8.948475 14.433011 32 1 0 4.240152 5.626632 0.413497 33 1 0 6.002613 8.815471 2.436778 34 1 0 0.824409 6.471838 4.695392 35 1 0 -0.477020 10.448585 4.576551 36 1 0 3.686051 8.378499 6.689135 37 1 0 0.399319 4.753529 9.328252 38 1 0 0.125870 5.475463 11.443454 39 1 0 -0.481509 6.430901 13.628519 40 1 0 1.103174 10.239259 12.412126 41 1 0 1.704742 9.273122 10.204452 42 1 0 5.314118 8.155710 4.821084 43 1 0 5.575879 6.399901 4.964199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827018 4.934062 4.195478 0.000000 5 H 3.702183 5.073089 4.277821 0.977930 0.000000 6 N 7.609703 7.033315 3.892793 4.849941 4.159660 7 N 5.593562 5.976946 3.879457 2.771673 1.973411 8 N 5.646101 6.184047 2.862962 2.969151 2.552048 9 N 2.567209 5.636037 5.387351 4.192602 5.145539 10 N 9.353634 11.747379 12.360922 11.736826 12.702563 11 C 6.846679 6.505652 4.324941 4.048404 3.204884 12 C 6.914544 6.812574 2.890986 4.276304 3.808557 13 C 4.691263 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917025 16 C 3.528524 2.338260 3.594809 2.807081 3.128774 17 C 4.628053 1.341141 3.982687 4.132827 4.346223 18 C 5.557219 2.407968 3.567730 5.048788 5.304168 19 C 5.759095 3.568192 2.346883 4.837983 5.071906 20 C 5.091410 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000285 4.699225 2.898057 3.851237 23 C 1.714405 5.956623 7.080396 4.493684 5.400063 24 C 2.543601 6.139995 6.698587 4.927138 5.886536 25 C 3.989322 7.170772 7.764346 6.382784 7.345898 26 C 4.702002 8.073318 9.099631 7.342294 8.292090 27 C 6.078083 9.158646 10.152924 8.677730 9.634431 28 C 6.764621 9.436238 10.048114 9.152253 10.117569 29 C 6.301512 8.688723 8.864910 8.413097 9.369144 30 C 4.985031 7.536735 7.642636 7.028042 7.982733 31 C 8.198353 10.700417 11.314144 10.583362 11.548992 32 H 7.358983 6.765576 5.284485 4.628841 3.693245 33 H 7.415749 7.306744 2.672500 4.961341 4.648539 34 H 2.934998 2.589070 4.469953 2.438556 2.763219 35 H 6.161323 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606572 3.097212 3.329707 4.066619 37 H 2.445288 6.537959 8.108809 5.261946 6.110269 38 H 4.423423 8.101282 9.425843 7.190327 8.107821 39 H 6.776777 9.935841 11.167062 9.469454 10.413585 40 H 7.129247 9.155764 9.016898 9.036728 9.975719 41 H 4.920661 7.095866 6.719845 6.584380 7.511638 42 H 5.275677 6.510885 2.259381 3.356463 3.551138 43 H 4.719974 6.963453 3.799549 2.589455 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618920 6.142593 0.000000 10 N 15.688863 14.233522 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895386 12.339111 14 C 4.488135 2.870348 2.438682 3.775505 11.377075 15 C 4.924402 3.711821 3.270465 3.608100 10.991675 16 C 5.565822 4.207826 4.201847 4.021680 11.134754 17 C 6.147566 5.150025 5.129410 4.815615 11.372499 18 C 6.398111 5.809583 5.488328 5.079279 11.233199 19 C 5.606506 5.273225 4.685767 5.041359 11.463915 20 C 4.703039 4.188584 3.472964 4.541480 11.511483 21 C 5.780635 4.331205 3.757641 2.409539 9.954887 22 C 7.087865 5.393829 5.042955 1.300279 8.874970 23 C 9.193831 7.252278 7.176968 2.307883 7.766439 24 C 9.304450 7.564461 7.249338 1.377683 6.863679 25 C 10.632734 8.976960 8.576168 2.459519 5.388706 26 C 11.809123 10.034566 9.738490 3.740808 4.831560 27 C 13.044712 11.337147 10.974274 4.879436 3.508943 28 C 13.219842 11.685833 11.179298 5.072689 2.596043 29 C 12.190244 10.801958 10.192238 4.226141 3.509796 30 C 10.861608 9.427691 8.851497 2.840421 4.833351 31 C 14.582152 13.094843 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129239 7.331999 14.510172 34 H 5.894989 4.214729 4.477258 4.116574 11.220702 35 H 7.441430 6.893992 6.567408 5.477797 10.938707 36 H 6.024826 4.877573 4.033137 2.565619 9.716584 37 H 10.052834 8.029279 8.069305 3.351046 7.730372 38 H 11.846879 9.943955 9.783204 4.094972 5.635285 39 H 13.955643 12.176033 11.877797 5.845015 3.487529 40 H 12.512562 11.281424 10.571934 4.860835 3.489038 41 H 10.084621 8.801805 8.125688 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941996 12.125113 43 H 4.147167 2.791326 2.085828 5.110492 12.428373 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621128 1.516426 0.000000 15 C 4.647904 4.124061 2.680293 1.557453 0.000000 16 C 5.049912 5.058954 3.892550 2.586948 1.483311 17 C 5.760105 5.748440 4.984270 3.820740 2.455871 18 C 6.313648 5.870163 5.296402 4.363825 2.818296 19 C 5.746443 4.919448 4.477553 3.860361 2.418093 20 C 4.810175 3.856827 3.151130 2.664017 1.473462 21 C 5.480398 4.792415 2.596563 1.471149 1.575847 22 C 6.615744 6.176487 3.879456 2.616818 2.673011 23 C 8.507635 8.405156 6.081002 4.784747 4.870115 24 C 8.801962 8.378536 6.031587 4.829488 4.729144 25 C 10.202450 9.648817 7.308523 6.184285 5.972966 26 C 11.285510 10.869170 8.485117 7.328252 7.194290 27 C 12.578948 12.061829 9.689616 8.579906 8.373454 28 C 12.890046 12.166689 9.868009 8.845866 8.517307 29 C 11.963995 11.098963 8.885341 7.933998 7.524293 30 C 10.598084 9.794281 7.557686 6.563155 6.189225 31 C 14.290102 13.506022 11.229965 10.244081 9.880320 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873780 4.066944 4.436006 34 H 5.147541 5.493075 4.171404 2.767514 2.225507 35 H 7.380578 6.918963 6.322497 5.350972 3.796151 36 H 5.950125 4.885926 2.759039 2.183465 2.210291 37 H 9.279431 9.328199 7.024294 5.724353 5.842018 38 H 11.210371 10.981399 8.581507 7.379704 7.365458 39 H 13.431309 13.001474 10.604268 9.474267 9.314091 40 H 12.396158 11.381493 9.273431 8.418412 7.926516 41 H 9.922808 8.983626 6.847461 5.938796 5.480186 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626883 2.650190 22 C 3.092062 4.135610 4.650921 4.581426 3.877634 23 C 4.717871 5.570410 6.309118 6.613154 6.136976 24 C 4.832083 5.572786 6.002652 6.183071 5.778275 25 C 6.092418 6.659705 6.901205 7.105745 6.848083 26 C 7.170074 7.726112 8.081686 8.394963 8.155438 27 C 8.378331 8.831561 9.054270 9.368271 9.219855 28 C 8.653521 9.007894 9.004712 9.229045 9.165629 29 C 7.795567 8.123149 7.972077 8.082839 8.033430 30 C 6.481393 6.907567 6.852182 6.937598 6.791337 31 C 10.020873 10.304056 10.217787 10.446453 10.450536 32 H 5.575786 6.209420 6.889927 6.476506 5.649838 33 H 5.543319 6.148772 6.025341 4.906022 3.891004 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385978 4.370384 3.695236 2.727877 37 H 5.536807 6.331522 7.160073 7.571317 7.140292 38 H 7.223329 7.854028 8.393021 8.769620 8.466635 39 H 9.243756 9.698638 9.993577 10.365020 10.216806 40 H 8.290521 8.529885 8.197602 8.226363 8.252829 41 H 5.926694 6.327118 6.120597 6.070904 5.926312 42 H 4.311574 5.250155 5.265748 4.247095 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332212 9.053350 9.470002 10.900772 33 H 5.003434 6.454744 8.788989 8.599175 9.773286 34 H 2.963985 3.065762 4.268609 4.684812 6.032758 35 H 4.862157 5.264423 6.676024 6.282076 6.995315 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478745 6.199406 7.343643 43 H 3.082649 4.110011 6.087922 6.127014 7.400653 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922093 13.243358 13.627511 12.754989 11.378656 33 H 11.051233 12.174178 12.159944 11.019235 9.770179 34 H 6.964192 8.243492 8.690980 7.976429 6.645862 35 H 8.124465 8.980910 8.850525 7.836061 6.842620 36 H 6.262167 7.326727 7.310499 6.225608 4.935242 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602021 9.716932 9.742164 8.658645 7.391387 43 H 8.490048 9.705125 9.958725 9.056271 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088230 5.542228 6.116187 0.000000 35 H 9.977875 7.926787 7.016504 4.185971 0.000000 36 H 8.629796 6.874840 4.862092 3.974841 5.106802 37 H 6.624621 9.746136 9.766713 4.959504 7.468621 38 H 4.587105 11.773280 11.261082 6.856899 8.499987 39 H 2.673357 14.056235 13.152379 9.028171 9.903531 40 H 2.673816 13.231933 11.204429 8.591807 7.996066 41 H 4.601124 10.751185 8.889201 6.242750 6.149396 42 H 11.050381 5.193886 2.567922 4.796739 6.233326 43 H 11.319860 4.805309 3.522064 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611055 2.251675 0.000000 39 H 8.325668 4.699120 2.460952 0.000000 40 H 6.548764 6.332371 4.958548 4.300514 0.000000 41 H 4.133206 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829350 10.683407 8.927326 43 H 3.234456 6.967946 8.516921 10.571820 9.498283 41 42 43 41 H 0.000000 42 H 6.576995 0.000000 43 H 7.120489 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267962 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5490760412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000004 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2270 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000357 -0.000000245 -0.000000818 2 9 -0.000000280 0.000000632 0.000000401 3 9 -0.000000539 0.000001437 0.000000643 4 8 0.000000176 0.000000931 -0.000000823 5 1 0.000000100 0.000001287 -0.000000906 6 7 -0.000000479 0.000002777 -0.000000323 7 7 -0.000000058 0.000001959 -0.000000785 8 7 -0.000000268 0.000001921 -0.000000430 9 7 0.000000115 -0.000000610 0.000000015 10 7 0.000000461 -0.000003634 0.000000886 11 6 -0.000000285 0.000002542 -0.000000662 12 6 -0.000000465 0.000002306 -0.000000191 13 6 -0.000000142 0.000001346 -0.000000394 14 6 -0.000000063 0.000000806 -0.000000349 15 6 -0.000000185 0.000000853 0.000000227 16 6 -0.000000209 0.000000702 0.000000081 17 6 -0.000000396 0.000000717 0.000000447 18 6 -0.000000537 0.000000728 0.000000981 19 6 -0.000000677 0.000000886 0.000001022 20 6 -0.000000569 0.000001053 0.000000599 21 6 -0.000000038 0.000000395 -0.000000180 22 6 0.000000138 -0.000000147 -0.000000230 23 6 0.000000503 -0.000000903 -0.000000680 24 6 0.000000346 -0.000001050 -0.000000228 25 6 0.000000346 -0.000001609 -0.000000004 26 6 0.000000593 -0.000002063 -0.000000301 27 6 0.000000566 -0.000002701 -0.000000041 28 6 0.000000429 -0.000002680 0.000000402 29 6 0.000000249 -0.000002127 0.000000625 30 6 0.000000156 -0.000001716 0.000000454 31 6 0.000000338 -0.000003110 0.000000879 32 1 -0.000000222 0.000002767 -0.000000908 33 1 -0.000000588 0.000002307 0.000000145 34 1 -0.000000013 0.000000604 -0.000000299 35 1 -0.000000657 0.000000441 0.000001276 36 1 -0.000000140 0.000000317 0.000000186 37 1 0.000000668 -0.000001185 -0.000000917 38 1 0.000000721 -0.000002020 -0.000000613 39 1 0.000000747 -0.000002950 -0.000000189 40 1 0.000000042 -0.000002225 0.000001107 41 1 0.000000006 -0.000001314 0.000000681 42 1 -0.000000282 0.000001298 -0.000000052 43 1 0.000000037 0.000001278 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000034 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -4.09D-12 DEPred=-4.69D-12 R= 8.73D-01 Trust test= 8.73D-01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.07917528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60475 0.39525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 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-0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.220491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606836 5.318275 7.278278 2 9 0 -1.117586 7.949355 3.830010 3 9 0 3.886691 9.618563 3.858110 4 8 0 3.104099 5.630773 4.900761 5 1 0 3.259506 5.388347 3.966188 6 7 0 5.281242 7.428707 0.957488 7 7 0 4.376839 6.028877 2.470983 8 7 0 4.959887 7.077849 3.090270 9 7 0 2.045531 7.545525 8.477221 10 7 0 -0.362076 9.394120 15.463712 11 6 0 4.592464 6.285997 1.193333 12 6 0 5.490403 7.901369 2.173726 13 6 0 4.932936 7.176723 4.541276 14 6 0 3.528689 6.933776 5.059555 15 6 0 2.414500 8.012836 4.918587 16 6 0 1.056035 7.523324 4.579230 17 6 0 0.112343 8.380428 4.146412 18 6 0 0.347004 9.811560 4.260682 19 6 0 1.636141 10.187592 4.203206 20 6 0 2.660895 9.352325 4.356318 21 6 0 3.059347 7.586274 6.291726 22 6 0 2.276073 6.926761 7.357084 23 6 0 0.975932 5.536114 8.857419 24 6 0 1.308887 6.770026 9.345534 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334598 6.521076 11.642163 27 6 0 -0.006427 7.050542 12.876467 28 6 0 0.270964 8.394684 13.152905 29 6 0 0.890093 9.199489 12.190661 30 6 0 1.225470 8.659655 10.957988 31 6 0 -0.079697 8.948474 14.433014 32 1 0 4.240158 5.626628 0.413500 33 1 0 6.002607 8.815475 2.436779 34 1 0 0.824409 6.471838 4.695389 35 1 0 -0.477022 10.448584 4.576544 36 1 0 3.686048 8.378500 6.689135 37 1 0 0.399316 4.753530 9.328252 38 1 0 0.125866 5.475464 11.443453 39 1 0 -0.481511 6.430902 13.628519 40 1 0 1.103181 10.239257 12.412130 41 1 0 1.704746 9.273121 10.204455 42 1 0 5.314117 8.155711 4.821085 43 1 0 5.575879 6.399902 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948761 5.275399 0.000000 4 O 2.827019 4.934061 4.195479 0.000000 5 H 3.702183 5.073090 4.277822 0.977930 0.000000 6 N 7.609702 7.033311 3.892794 4.849941 4.159659 7 N 5.593563 5.976947 3.879461 2.771674 1.973411 8 N 5.646101 6.184045 2.862963 2.969151 2.552047 9 N 2.567209 5.636041 5.387350 4.192602 5.145539 10 N 9.353634 11.747390 12.360922 11.736826 12.702563 11 C 6.846679 6.505652 4.324945 4.048404 3.204884 12 C 6.914543 6.812569 2.890986 4.276303 3.808556 13 C 4.691263 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479937 2.917026 16 C 3.528524 2.338260 3.594809 2.807080 3.128775 17 C 4.628053 1.341141 3.982687 4.132826 4.346224 18 C 5.557219 2.407968 3.567730 5.048788 5.304169 19 C 5.759095 3.568192 2.346883 4.837983 5.071907 20 C 5.091410 4.064757 1.349692 3.787189 4.027860 21 C 2.868256 4.861959 3.276764 2.400160 3.206098 22 C 1.743937 5.000287 4.699224 2.898057 3.851238 23 C 1.714405 5.956626 7.080395 4.493684 5.400064 24 C 2.543601 6.140000 6.698586 4.927138 5.886536 25 C 3.989322 7.170779 7.764345 6.382784 7.345899 26 C 4.702002 8.073324 9.099630 7.342294 8.292090 27 C 6.078083 9.158653 10.152923 8.677730 9.634431 28 C 6.764621 9.436247 10.048113 9.152253 10.117569 29 C 6.301512 8.688733 8.864909 8.413096 9.369144 30 C 4.985031 7.536744 7.642635 7.028042 7.982733 31 C 8.198353 10.700427 11.314143 10.583361 11.548992 32 H 7.358984 6.765577 5.284489 4.628840 3.693244 33 H 7.415748 7.306737 2.672496 4.961339 4.648538 34 H 2.934998 2.589070 4.469954 2.438556 2.763220 35 H 6.161323 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606573 3.097211 3.329707 4.066619 37 H 2.445288 6.537962 8.108808 5.261946 6.110270 38 H 4.423423 8.101285 9.425842 7.190327 8.107822 39 H 6.776777 9.935848 11.167061 9.469454 10.413585 40 H 7.129248 9.155776 9.016897 9.036728 9.975720 41 H 4.920661 7.095876 6.719844 6.584379 7.511638 42 H 5.275677 6.510884 2.259380 3.356463 3.551138 43 H 4.719975 6.963452 3.799548 2.589455 2.717509 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187176 6.618921 6.142593 0.000000 10 N 15.688862 14.233523 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422438 12 C 1.321511 2.198775 1.341523 7.192205 14.598066 13 C 3.609480 2.431647 1.454621 4.895385 12.339109 14 C 4.488134 2.870349 2.438682 3.775505 11.377075 15 C 4.924401 3.711824 3.270465 3.608101 10.991677 16 C 5.565819 4.207828 4.201846 4.021683 11.134759 17 C 6.147563 5.150027 5.129409 4.815619 11.372507 18 C 6.398108 5.809586 5.488327 5.079283 11.233207 19 C 5.606504 5.273228 4.685767 5.041361 11.463920 20 C 4.703038 4.188587 3.472965 4.541480 11.511486 21 C 5.780634 4.331206 3.757641 2.409539 9.954887 22 C 7.087864 5.393830 5.042955 1.300279 8.874971 23 C 9.193830 7.252279 7.176968 2.307883 7.766439 24 C 9.304449 7.564462 7.249337 1.377683 6.863679 25 C 10.632734 8.976961 8.576167 2.459519 5.388707 26 C 11.809122 10.034566 9.738490 3.740808 4.831560 27 C 13.044712 11.337147 10.974273 4.879436 3.508943 28 C 13.219841 11.685834 11.179297 5.072689 2.596043 29 C 12.190243 10.801959 10.192237 4.226140 3.509797 30 C 10.861608 9.427692 8.851496 2.840421 4.833351 31 C 14.582152 13.094844 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182813 33 H 2.152160 3.226364 2.129239 7.331997 14.510169 34 H 5.894986 4.214731 4.477258 4.116576 11.220707 35 H 7.441426 6.893995 6.567408 5.477801 10.938717 36 H 6.024826 4.877574 4.033137 2.565618 9.716583 37 H 10.052833 8.029279 8.069305 3.351046 7.730373 38 H 11.846878 9.943956 9.783203 4.094972 5.635285 39 H 13.955643 12.176034 11.877797 5.845015 3.487529 40 H 12.512561 11.281424 10.571933 4.860835 3.489038 41 H 10.084620 8.801806 8.125687 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125111 43 H 4.147167 2.791325 2.085828 5.110491 12.428370 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621127 1.516426 0.000000 15 C 4.647905 4.124059 2.680293 1.557453 0.000000 16 C 5.049912 5.058951 3.892549 2.586948 1.483311 17 C 5.760105 5.748436 4.984270 3.820740 2.455871 18 C 6.313649 5.870159 5.296402 4.363825 2.818296 19 C 5.746444 4.919445 4.477553 3.860361 2.418093 20 C 4.810177 3.856824 3.151130 2.664018 1.473462 21 C 5.480399 4.792414 2.596563 1.471149 1.575847 22 C 6.615744 6.176486 3.879456 2.616818 2.673011 23 C 8.507635 8.405155 6.081002 4.784747 4.870116 24 C 8.801963 8.378534 6.031587 4.829488 4.729145 25 C 10.202450 9.648816 7.308522 6.184285 5.972967 26 C 11.285510 10.869169 8.485116 7.328252 7.194290 27 C 12.578948 12.061828 9.689615 8.579906 8.373455 28 C 12.890046 12.166687 9.868008 8.845866 8.517309 29 C 11.963996 11.098961 8.885339 7.933997 7.524295 30 C 10.598084 9.794279 7.557684 6.563154 6.189227 31 C 14.290102 13.506020 11.229963 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873780 4.066942 4.436002 34 H 5.147541 5.493072 4.171404 2.767514 2.225507 35 H 7.380578 6.918959 6.322497 5.350972 3.796151 36 H 5.950126 4.885925 2.759039 2.183465 2.210291 37 H 9.279431 9.328198 7.024294 5.724353 5.842018 38 H 11.210371 10.981398 8.581507 7.379704 7.365458 39 H 13.431309 13.001473 10.604267 9.474267 9.314092 40 H 12.396159 11.381491 9.273429 8.418411 7.926518 41 H 9.922809 8.983624 6.847458 5.938796 5.480188 42 H 4.144538 2.665385 1.087203 2.176636 2.904772 43 H 3.898657 3.169930 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636260 3.730668 4.053868 3.626884 2.650190 22 C 3.092063 4.135612 4.650923 4.581427 3.877634 23 C 4.717873 5.570412 6.309119 6.613155 6.136977 24 C 4.832085 5.572789 6.002656 6.183073 5.778276 25 C 6.092421 6.659710 6.901210 7.105749 6.848084 26 C 7.170077 7.726116 8.081690 8.394965 8.155438 27 C 8.378334 8.831566 9.054275 9.368275 9.219856 28 C 8.653526 9.007901 9.004719 9.229049 9.165631 29 C 7.795572 8.123157 7.972085 8.082844 8.033432 30 C 6.481398 6.907575 6.852190 6.937603 6.791339 31 C 10.020878 10.304064 10.217795 10.446458 10.450538 32 H 5.575788 6.209421 6.889929 6.476509 5.649841 33 H 5.543314 6.148766 6.025335 4.906016 3.890999 34 H 1.082944 2.109770 3.401563 3.835099 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385979 4.370385 3.695237 2.727876 37 H 5.536808 6.331524 7.160075 7.571318 7.140292 38 H 7.223330 7.854031 8.393023 8.769621 8.466635 39 H 9.243758 9.698643 9.993581 10.365023 10.216807 40 H 8.290526 8.529894 8.197611 8.226369 8.252831 41 H 5.926699 6.327126 6.120606 6.070910 5.926314 42 H 4.311574 5.250155 5.265748 4.247095 2.947453 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621617 5.705809 4.230831 32 H 6.307778 7.332213 9.053350 9.470003 10.900773 33 H 5.003432 6.454743 8.788987 8.599173 9.773284 34 H 2.963985 3.065763 4.268610 4.684814 6.032761 35 H 4.862158 5.264425 6.676026 6.282080 6.995322 36 H 1.085500 2.131134 4.486128 3.910824 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478745 6.199406 7.343642 43 H 3.082649 4.110011 6.087922 6.127013 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922094 13.243359 13.627512 12.754991 11.378657 33 H 11.051231 12.174176 12.159941 11.019232 9.770176 34 H 6.964195 8.243496 8.690985 7.976433 6.645867 35 H 8.124471 8.980917 8.850535 7.836072 6.842630 36 H 6.262167 7.326726 7.310498 6.225606 4.935241 37 H 2.912489 4.246259 5.282277 5.310442 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602020 9.716932 9.742162 8.658643 7.391385 43 H 8.490046 9.705123 9.958722 9.056268 7.743257 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450716 4.167569 0.000000 34 H 10.088234 5.542229 6.116183 0.000000 35 H 9.977886 7.926789 7.016498 4.185971 0.000000 36 H 8.629795 6.874841 4.862091 3.974841 5.106804 37 H 6.624621 9.746136 9.766712 4.959506 7.468623 38 H 4.587105 11.773280 11.261081 6.856901 8.499990 39 H 2.673357 14.056235 13.152378 9.028173 9.903537 40 H 2.673816 13.231934 11.204426 8.591812 7.996078 41 H 4.601125 10.751187 8.889198 6.242754 6.149407 42 H 11.050379 5.193887 2.567922 4.796739 6.233326 43 H 11.319857 4.805308 3.522066 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611056 2.251675 0.000000 39 H 8.325668 4.699120 2.460952 0.000000 40 H 6.548762 6.332371 4.958548 4.300514 0.000000 41 H 4.133204 4.785246 4.295367 4.958039 2.483773 42 H 2.487942 7.486297 8.829351 10.683406 8.927323 43 H 3.234456 6.967946 8.516920 10.571818 9.498279 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120485 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489464691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2397 2014. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2872 555. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000000223 -0.000000815 2 9 -0.000000313 0.000000637 0.000000423 3 9 -0.000000596 0.000001415 0.000000595 4 8 0.000000189 0.000000918 -0.000000830 5 1 0.000000084 0.000001300 -0.000000898 6 7 -0.000000439 0.000002756 -0.000000355 7 7 -0.000000136 0.000002033 -0.000000772 8 7 -0.000000284 0.000001885 -0.000000435 9 7 0.000000144 -0.000000590 -0.000000038 10 7 0.000000433 -0.000003613 0.000000912 11 6 -0.000000297 0.000002569 -0.000000652 12 6 -0.000000414 0.000002261 -0.000000178 13 6 -0.000000133 0.000001341 -0.000000390 14 6 -0.000000073 0.000000822 -0.000000354 15 6 -0.000000184 0.000000840 0.000000185 16 6 -0.000000187 0.000000709 0.000000058 17 6 -0.000000382 0.000000663 0.000000478 18 6 -0.000000575 0.000000754 0.000000991 19 6 -0.000000645 0.000000934 0.000001015 20 6 -0.000000500 0.000001020 0.000000637 21 6 -0.000000062 0.000000392 -0.000000153 22 6 0.000000150 -0.000000156 -0.000000232 23 6 0.000000511 -0.000000948 -0.000000694 24 6 0.000000331 -0.000001058 -0.000000236 25 6 0.000000359 -0.000001603 0.000000004 26 6 0.000000567 -0.000002085 -0.000000226 27 6 0.000000596 -0.000002523 0.000000017 28 6 0.000000391 -0.000002638 0.000000492 29 6 0.000000150 -0.000002210 0.000000763 30 6 0.000000165 -0.000001651 0.000000501 31 6 0.000000430 -0.000003246 0.000000578 32 1 -0.000000238 0.000002778 -0.000000908 33 1 -0.000000564 0.000002298 0.000000147 34 1 -0.000000011 0.000000619 -0.000000307 35 1 -0.000000656 0.000000440 0.000001304 36 1 -0.000000142 0.000000316 0.000000184 37 1 0.000000662 -0.000001191 -0.000000912 38 1 0.000000731 -0.000002035 -0.000000622 39 1 0.000000764 -0.000002946 -0.000000225 40 1 0.000000032 -0.000002256 0.000001077 41 1 0.000000009 -0.000001313 0.000000662 42 1 -0.000000283 0.000001295 -0.000000051 43 1 0.000000039 0.000001286 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000021 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 2.82D-11 DEPred=-2.22D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.46813757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708501D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R43 2.64355 -0.00000 0.00000 -0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 -0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 -0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.084564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606874 5.318258 7.278289 2 9 0 -1.117589 7.949361 3.830060 3 9 0 3.886690 9.618558 3.858103 4 8 0 3.104107 5.630767 4.900758 5 1 0 3.259500 5.388348 3.966181 6 7 0 5.281229 7.428714 0.957475 7 7 0 4.376812 6.028890 2.470968 8 7 0 4.959881 7.077850 3.090256 9 7 0 2.045544 7.545519 8.477222 10 7 0 -0.362129 9.394142 15.463682 11 6 0 4.592434 6.286014 1.193318 12 6 0 5.490405 7.901366 2.173714 13 6 0 4.932942 7.176718 4.541263 14 6 0 3.528699 6.933770 5.059552 15 6 0 2.414510 8.012831 4.918595 16 6 0 1.056040 7.523322 4.579250 17 6 0 0.112345 8.380430 4.146449 18 6 0 0.347009 9.811562 4.260724 19 6 0 1.636147 10.187590 4.203234 20 6 0 2.660902 9.352321 4.356328 21 6 0 3.059367 7.586265 6.291728 22 6 0 2.276096 6.926751 7.357089 23 6 0 0.975963 5.536100 8.857428 24 6 0 1.308904 6.770018 9.345537 25 6 0 0.949591 7.317668 10.667246 26 6 0 0.334591 6.521079 11.642157 27 6 0 -0.006447 7.050551 12.876454 28 6 0 0.270941 8.394694 13.152889 29 6 0 0.890081 9.199494 12.190648 30 6 0 1.225473 8.659654 10.957982 31 6 0 -0.079736 8.948491 14.432990 32 1 0 4.240112 5.626655 0.413483 33 1 0 6.002626 8.815462 2.436768 34 1 0 0.824415 6.471836 4.695407 35 1 0 -0.477011 10.448584 4.576602 36 1 0 3.686070 8.378490 6.689136 37 1 0 0.399354 4.753513 9.328263 38 1 0 0.125859 5.475467 11.443448 39 1 0 -0.481541 6.430914 13.628503 40 1 0 1.103167 10.239263 12.412114 41 1 0 1.704757 9.273117 10.204451 42 1 0 5.314126 8.155705 4.821073 43 1 0 5.575887 6.399895 4.964181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122079 0.000000 3 F 5.948766 5.275397 0.000000 4 O 2.827016 4.934065 4.195479 0.000000 5 H 3.702181 5.073088 4.277818 0.977931 0.000000 6 N 7.609705 7.033328 3.892788 4.849944 4.159663 7 N 5.593558 5.976938 3.879443 2.771672 1.973410 8 N 5.646100 6.184051 2.862957 2.969152 2.552050 9 N 2.567209 5.636010 5.387352 4.192603 5.145538 10 N 9.353634 11.747309 12.360918 11.736828 12.702563 11 C 6.846678 6.505652 4.324928 4.048405 3.204886 12 C 6.914546 6.812589 2.890989 4.276307 3.808561 13 C 4.691259 6.140987 2.742979 2.421537 2.515829 14 C 3.350535 4.912339 2.963060 1.379605 1.912134 15 C 3.671669 3.696574 2.422874 2.479937 2.917020 16 C 3.528532 2.338260 3.594808 2.807082 3.128770 17 C 4.628060 1.341141 3.982686 4.132828 4.346221 18 C 5.557224 2.407968 3.567730 5.048789 5.304165 19 C 5.759099 3.568191 2.346883 4.837983 5.071902 20 C 5.091414 4.064757 1.349692 3.787189 4.027855 21 C 2.868256 4.861955 3.276769 2.400160 3.206097 22 C 1.743937 5.000276 4.699228 2.898057 3.851236 23 C 1.714405 5.956612 7.080399 4.493684 5.400062 24 C 2.543601 6.139968 6.698588 4.927139 5.886535 25 C 3.989322 7.170731 7.764346 6.382785 7.345898 26 C 4.702002 8.073269 9.099631 7.342297 8.292091 27 C 6.078083 9.158588 10.152922 8.677733 9.634432 28 C 6.764621 9.436179 10.048111 9.152255 10.117569 29 C 6.301512 8.688671 8.864907 8.413097 9.369142 30 C 4.985031 7.536692 7.642634 7.028043 7.982731 31 C 8.198353 10.700352 11.314140 10.583364 11.548991 32 H 7.358982 6.765570 5.284468 4.628841 3.693245 33 H 7.415753 7.306768 2.672515 4.961345 4.648544 34 H 2.935007 2.589071 4.469952 2.438557 2.763214 35 H 6.161327 2.685848 4.499675 6.011726 6.319819 36 H 3.746355 5.606568 3.097218 3.329708 4.066619 37 H 2.445288 6.537951 8.108811 5.261945 6.110267 38 H 4.423423 8.101234 9.425843 7.190332 8.107824 39 H 6.776777 9.935780 11.167060 9.469458 10.413587 40 H 7.129248 9.155712 9.016894 9.036728 9.975717 41 H 4.920661 7.095831 6.719843 6.584378 7.511635 42 H 5.275674 6.510887 2.259386 3.356463 3.551140 43 H 4.719968 6.963455 3.799551 2.589455 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618917 6.142595 0.000000 10 N 15.688864 14.233521 13.667138 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818456 15.422434 12 C 1.321511 2.198775 1.341523 7.192211 14.598075 13 C 3.609480 2.431648 1.454621 4.895391 12.339124 14 C 4.488137 2.870344 2.438682 3.775506 11.377077 15 C 4.924403 3.711809 3.270463 3.608094 10.991661 16 C 5.565827 4.207815 4.201847 4.021666 11.134722 17 C 6.147576 5.150016 5.129412 4.815592 11.372445 18 C 6.398120 5.809573 5.488329 5.079254 11.233138 19 C 5.606512 5.273213 4.685767 5.041341 11.463872 20 C 4.703040 4.188571 3.472962 4.541472 11.511463 21 C 5.780636 4.331200 3.757641 2.409539 9.954888 22 C 7.087867 5.393825 5.042955 1.300279 8.874971 23 C 9.193833 7.252275 7.176968 2.307883 7.766439 24 C 9.304452 7.564458 7.249340 1.377683 6.863679 25 C 10.632736 8.976957 8.576171 2.459519 5.388707 26 C 11.809126 10.034566 9.738496 3.740809 4.831560 27 C 13.044715 11.337147 10.974280 4.879437 3.508943 28 C 13.219842 11.685831 11.179303 5.072689 2.596043 29 C 12.190243 10.801954 10.192241 4.226140 3.509797 30 C 10.861608 9.427687 8.851498 2.840420 4.833351 31 C 14.582153 13.094842 12.552078 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574500 16.182802 33 H 2.152160 3.226364 2.129239 7.332007 14.510185 34 H 5.894993 4.214719 4.477258 4.116562 11.220674 35 H 7.441440 6.893982 6.567410 5.477765 10.938627 36 H 6.024827 4.877570 4.033137 2.565622 9.716590 37 H 10.052835 8.029275 8.069305 3.351046 7.730373 38 H 11.846884 9.943957 9.783211 4.094974 5.635285 39 H 13.955647 12.176035 11.877805 5.845016 3.487529 40 H 12.512560 11.281418 10.571935 4.860834 3.489038 41 H 10.084619 8.801798 8.125687 2.466586 5.652095 42 H 3.931538 3.305282 2.069538 4.942001 12.125128 43 H 4.147166 2.791332 2.085828 5.110502 12.428398 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621132 1.516426 0.000000 15 C 4.647896 4.124067 2.680292 1.557452 0.000000 16 C 5.049906 5.058963 3.892550 2.586948 1.483312 17 C 5.760101 5.748453 4.984272 3.820741 2.455871 18 C 6.313644 5.870177 5.296403 4.363824 2.818295 19 C 5.746436 4.919459 4.477553 3.860360 2.418092 20 C 4.810165 3.856833 3.151130 2.664017 1.473462 21 C 5.480396 4.792419 2.596564 1.471149 1.575847 22 C 6.615742 6.176490 3.879458 2.616818 2.673009 23 C 8.507633 8.405159 6.081003 4.784747 4.870115 24 C 8.801960 8.378540 6.031592 4.829489 4.729139 25 C 10.202447 9.648822 7.308530 6.184286 5.972957 26 C 11.285509 10.869177 8.485127 7.328255 7.194280 27 C 12.578946 12.061837 9.689628 8.579909 8.373442 28 C 12.890042 12.166695 9.868020 8.845868 8.517294 29 C 11.963990 11.098967 8.885349 7.933998 7.524281 30 C 10.598078 9.794285 7.557692 6.563155 6.189215 31 C 14.290098 13.506028 11.229977 10.244083 9.880306 32 H 1.080290 3.136232 4.463326 4.878588 5.415043 33 H 3.151653 1.080343 2.873779 4.066950 4.436018 34 H 5.147536 5.493082 4.171405 2.767515 2.225507 35 H 7.380574 6.918977 6.322496 5.350970 3.796150 36 H 5.950123 4.885929 2.759040 2.183466 2.210291 37 H 9.279430 9.328202 7.024294 5.724352 5.842018 38 H 11.210373 10.981408 8.581519 7.379708 7.365450 39 H 13.431309 13.001483 10.604282 9.474271 9.314079 40 H 12.396151 11.381496 9.273438 8.418412 7.926503 41 H 9.922801 8.983628 6.847464 5.938795 5.480177 42 H 4.144538 2.665384 1.087203 2.176637 2.904771 43 H 3.898661 3.169925 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730665 4.053863 3.626880 2.650190 22 C 3.092058 4.135602 4.650911 4.581420 3.877632 23 C 4.717867 5.570401 6.309107 6.613148 6.136975 24 C 4.832069 5.572763 6.002628 6.183054 5.778269 25 C 6.092398 6.659672 6.901168 7.105720 6.848071 26 C 7.170051 7.726073 8.081644 8.394934 8.155425 27 C 8.378304 8.831516 9.054220 9.368238 9.219840 28 C 8.653494 9.007847 9.004659 9.229008 9.165612 29 C 7.795542 8.123107 7.972028 8.082804 8.033413 30 C 6.481372 6.907532 6.852142 6.937569 6.791324 31 C 10.020843 10.304005 10.217730 10.446413 10.450517 32 H 5.575776 6.209411 6.889917 6.476494 5.649825 33 H 5.543335 6.148794 6.025365 4.906045 3.891021 34 H 1.082944 2.109771 3.401563 3.835098 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478503 4.385974 4.370378 3.695232 2.727876 37 H 5.536804 6.331516 7.160066 7.571313 7.140292 38 H 7.223307 7.853992 8.392982 8.769594 8.466624 39 H 9.243727 9.698591 9.993526 10.364985 10.216790 40 H 8.290495 8.529842 8.197552 8.226327 8.252811 41 H 5.926677 6.327088 6.120562 6.070879 5.926300 42 H 4.311575 5.250157 5.265748 4.247095 2.947453 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098041 4.721845 3.022624 2.507134 1.401154 27 C 7.283187 5.974004 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953603 3.764628 2.421893 30 C 5.127305 4.131972 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307773 7.332208 9.053346 9.469997 10.900766 33 H 5.003441 6.454751 8.788995 8.599183 9.773296 34 H 2.963985 3.065759 4.268605 4.684800 6.032741 35 H 4.862150 5.264410 6.676010 6.282044 6.995268 36 H 1.085500 2.131135 4.486129 3.910826 4.943584 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292945 4.840256 2.722839 2.734354 2.162113 39 H 8.228070 6.868847 5.068350 4.654513 3.406394 40 H 6.951564 6.156442 5.896754 4.634855 3.406445 41 H 4.470999 3.733541 4.038675 2.675805 2.146679 42 H 2.751550 4.143830 6.478746 6.199411 7.343650 43 H 3.082650 4.110013 6.087924 6.127023 7.400667 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922089 13.243352 13.627502 12.754979 11.378647 33 H 11.051244 12.174190 12.159955 11.019245 9.770187 34 H 6.964172 8.243469 8.690956 7.976407 6.645844 35 H 8.124412 8.980847 8.850458 7.835998 6.842568 36 H 6.262173 7.326733 7.310505 6.225611 4.935245 37 H 2.912488 4.246259 5.282277 5.310443 4.312353 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602032 9.716945 9.742176 8.658655 7.391394 43 H 8.490067 9.705147 9.958746 9.056288 7.743273 31 32 33 34 35 31 C 0.000000 32 H 15.041352 0.000000 33 H 13.450732 4.167569 0.000000 34 H 10.088203 5.542219 6.116200 0.000000 35 H 9.977801 7.926778 7.016528 4.185971 0.000000 36 H 8.629802 6.874836 4.862099 3.974841 5.106793 37 H 6.624621 9.746133 9.766718 4.959503 7.468610 38 H 4.587105 11.773278 11.261095 6.856879 8.499937 39 H 2.673357 14.056230 13.152393 9.028145 9.903465 40 H 2.673816 13.231921 11.204438 8.591786 7.996001 41 H 4.601124 10.751175 8.889208 6.242735 6.149351 42 H 11.050394 5.193886 2.567922 4.796740 6.233325 43 H 11.319884 4.805314 3.522057 4.759612 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611062 2.251671 0.000000 39 H 8.325675 4.699119 2.460951 0.000000 40 H 6.548767 6.332372 4.958548 4.300514 0.000000 41 H 4.133207 4.785247 4.295367 4.958039 2.483773 42 H 2.487943 7.486298 8.829363 10.683421 8.927334 43 H 3.234458 6.967947 8.516941 10.571844 9.498299 41 42 43 41 H 0.000000 42 H 6.576999 0.000000 43 H 7.120497 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267972 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5498991846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000035 -0.000021 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3017 2939. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2301 1578. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000000218 -0.000000867 2 9 -0.000000479 0.000000597 0.000000338 3 9 -0.000000694 0.000001438 0.000000681 4 8 0.000000228 0.000000975 -0.000000869 5 1 0.000000108 0.000001280 -0.000000854 6 7 -0.000000496 0.000002820 -0.000000378 7 7 -0.000000086 0.000001926 -0.000000836 8 7 -0.000000260 0.000001936 -0.000000356 9 7 0.000000164 -0.000000653 -0.000000108 10 7 0.000000492 -0.000003629 0.000000925 11 6 -0.000000210 0.000002531 -0.000000564 12 6 -0.000000476 0.000002259 -0.000000268 13 6 -0.000000221 0.000001359 -0.000000394 14 6 -0.000000098 0.000000803 -0.000000372 15 6 -0.000000354 0.000000942 0.000000218 16 6 -0.000000142 0.000000766 0.000000136 17 6 -0.000000113 0.000000398 0.000000602 18 6 -0.000000719 0.000000810 0.000000925 19 6 -0.000000481 0.000001132 0.000000942 20 6 -0.000000367 0.000000778 0.000000674 21 6 -0.000000085 0.000000367 -0.000000212 22 6 0.000000116 -0.000000126 -0.000000161 23 6 0.000000500 -0.000000920 -0.000000789 24 6 0.000000375 -0.000000970 -0.000000139 25 6 0.000000326 -0.000001569 0.000000010 26 6 0.000000608 -0.000002074 -0.000000327 27 6 0.000000571 -0.000002527 0.000000053 28 6 0.000000424 -0.000002670 0.000000415 29 6 0.000000185 -0.000002166 0.000000745 30 6 0.000000123 -0.000001755 0.000000447 31 6 0.000000352 -0.000003194 0.000000731 32 1 -0.000000203 0.000002766 -0.000000899 33 1 -0.000000588 0.000002322 0.000000167 34 1 -0.000000007 0.000000732 -0.000000322 35 1 -0.000000702 0.000000478 0.000001289 36 1 -0.000000135 0.000000275 0.000000188 37 1 0.000000648 -0.000001205 -0.000000888 38 1 0.000000741 -0.000002036 -0.000000617 39 1 0.000000769 -0.000002947 -0.000000202 40 1 0.000000043 -0.000002264 0.000001095 41 1 0.000000020 -0.000001313 0.000000646 42 1 -0.000000311 0.000001289 -0.000000055 43 1 0.000000077 0.000001256 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000067 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -1.77D-11 DEPred=-4.08D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-8.88108867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10874 0.89126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 2.45717 -0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 -0.00000 0.00000 -0.00000 2.60344 R15 2.18807 0.00000 -0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.86563 -0.00000 -0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 0.00000 2.94316 R22 2.78007 -0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 0.00000 -0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R28 2.74906 0.00000 -0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 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1.79457 -0.00000 -0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 -0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 -0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 -0.00000 0.00000 -0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 0.00000 2.27459 A8 1.94968 0.00000 -0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 -0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 -0.00000 0.00000 0.00000 1.92478 A13 2.21650 0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 -0.00000 -0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88750 0.00000 0.00000 -0.00000 0.00000 1.88750 A17 1.90353 -0.00000 -0.00000 0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 -0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 0.00000 0.00000 0.00000 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0.01732 D91 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12512 D93 3.13501 0.00000 0.00000 -0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 -0.00000 -0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12876 -0.00000 -0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 -0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.275098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606840 5.318273 7.278278 2 9 0 -1.117588 7.949360 3.830023 3 9 0 3.886690 9.618560 3.858104 4 8 0 3.104099 5.630771 4.900760 5 1 0 3.259501 5.388348 3.966186 6 7 0 5.281248 7.428706 0.957487 7 7 0 4.376830 6.028881 2.470979 8 7 0 4.959886 7.077848 3.090267 9 7 0 2.045532 7.545525 8.477221 10 7 0 -0.362083 9.394123 15.463708 11 6 0 4.592460 6.286001 1.193330 12 6 0 5.490411 7.901364 2.173725 13 6 0 4.932937 7.176722 4.541274 14 6 0 3.528690 6.933774 5.059554 15 6 0 2.414502 8.012835 4.918588 16 6 0 1.056035 7.523325 4.579234 17 6 0 0.112343 8.380431 4.146421 18 6 0 0.347006 9.811563 4.260692 19 6 0 1.636143 10.187592 4.203211 20 6 0 2.660897 9.352324 4.356318 21 6 0 3.059350 7.586272 6.291725 22 6 0 2.276076 6.926760 7.357084 23 6 0 0.975935 5.536113 8.857420 24 6 0 1.308889 6.770025 9.345534 25 6 0 0.949587 7.317670 10.667248 26 6 0 0.334604 6.521074 11.642165 27 6 0 -0.006423 7.050541 12.876467 28 6 0 0.270959 8.394685 13.152902 29 6 0 0.890083 9.199492 12.190655 30 6 0 1.225462 8.659657 10.957984 31 6 0 -0.079703 8.948476 14.433010 32 1 0 4.240149 5.626636 0.413496 33 1 0 6.002623 8.815465 2.436779 34 1 0 0.824408 6.471839 4.695393 35 1 0 -0.477018 10.448587 4.576558 36 1 0 3.686052 8.378497 6.689135 37 1 0 0.399320 4.753529 9.328252 38 1 0 0.125879 5.475460 11.443457 39 1 0 -0.481502 6.430899 13.628522 40 1 0 1.103165 10.239262 12.412122 41 1 0 1.704734 9.273124 10.204448 42 1 0 5.314117 8.155710 4.821083 43 1 0 5.575879 6.399901 4.964198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122070 0.000000 3 F 5.948763 5.275398 0.000000 4 O 2.827018 4.934063 4.195478 0.000000 5 H 3.702182 5.073089 4.277819 0.977930 0.000000 6 N 7.609704 7.033324 3.892792 4.849943 4.159662 7 N 5.593562 5.976945 3.879451 2.771673 1.973411 8 N 5.646101 6.184050 2.862960 2.969152 2.552049 9 N 2.567210 5.636033 5.387354 4.192602 5.145538 10 N 9.353634 11.747372 12.360926 11.736826 12.702563 11 C 6.846679 6.505656 4.324937 4.048405 3.204885 12 C 6.914545 6.812582 2.890988 4.276306 3.808559 13 C 4.691263 6.140985 2.742978 2.421537 2.515828 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671664 3.696575 2.422874 2.479938 2.917023 16 C 3.528524 2.338260 3.594808 2.807082 3.128773 17 C 4.628052 1.341141 3.982686 4.132827 4.346223 18 C 5.557218 2.407968 3.567730 5.048789 5.304167 19 C 5.759094 3.568192 2.346883 4.837983 5.071904 20 C 5.091410 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000283 4.699226 2.898057 3.851237 23 C 1.714405 5.956620 7.080398 4.493684 5.400063 24 C 2.543601 6.139991 6.698589 4.927138 5.886536 25 C 3.989322 7.170767 7.764349 6.382784 7.345898 26 C 4.702002 8.073316 9.099634 7.342294 8.292089 27 C 6.078083 9.158642 10.152927 8.677730 9.634431 28 C 6.764621 9.436231 10.048117 9.152254 10.117569 29 C 6.301512 8.688714 8.864913 8.413097 9.369144 30 C 4.985031 7.536726 7.642639 7.028043 7.982732 31 C 8.198353 10.700410 11.314148 10.583362 11.548991 32 H 7.358984 6.765579 5.284479 4.628841 3.693245 33 H 7.415752 7.306755 2.672507 4.961342 4.648541 34 H 2.934998 2.589070 4.469952 2.438557 2.763218 35 H 6.161321 2.685848 4.499675 6.011727 6.319822 36 H 3.746357 5.606571 3.097216 3.329707 4.066619 37 H 2.445288 6.537956 8.108810 5.261946 6.110269 38 H 4.423423 8.101282 9.425845 7.190327 8.107821 39 H 6.776777 9.935839 11.167065 9.469454 10.413585 40 H 7.129247 9.155753 9.016901 9.036729 9.975719 41 H 4.920661 7.095855 6.719847 6.584380 7.511638 42 H 5.275676 6.510884 2.259382 3.356463 3.551139 43 H 4.719974 6.963454 3.799549 2.589456 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618919 6.142593 0.000000 10 N 15.688865 14.233522 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895385 12.339111 14 C 4.488137 2.870347 2.438682 3.775505 11.377075 15 C 4.924405 3.711818 3.270465 3.608100 10.991675 16 C 5.565827 4.207824 4.201848 4.021679 11.134752 17 C 6.147574 5.150024 5.129412 4.815612 11.372494 18 C 6.398118 5.809582 5.488329 5.079276 11.233193 19 C 5.606511 5.273222 4.685768 5.041357 11.463912 20 C 4.703042 4.188580 3.472964 4.541480 11.511484 21 C 5.780636 4.331203 3.757641 2.409539 9.954888 22 C 7.087867 5.393828 5.042955 1.300279 8.874971 23 C 9.193833 7.252278 7.176968 2.307883 7.766439 24 C 9.304452 7.564460 7.249338 1.377683 6.863679 25 C 10.632736 8.976959 8.576168 2.459519 5.388707 26 C 11.809124 10.034565 9.738490 3.740808 4.831560 27 C 13.044714 11.337146 10.974274 4.879436 3.508943 28 C 13.219843 11.685832 11.179298 5.072689 2.596043 29 C 12.190246 10.801957 10.192239 4.226141 3.509797 30 C 10.861610 9.427691 8.851498 2.840421 4.833351 31 C 14.582154 13.094843 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182811 33 H 2.152160 3.226364 2.129239 7.332002 14.510175 34 H 5.894994 4.214728 4.477260 4.116572 11.220700 35 H 7.441437 6.893991 6.567410 5.477792 10.938699 36 H 6.024827 4.877572 4.033137 2.565619 9.716585 37 H 10.052836 8.029278 8.069305 3.351046 7.730372 38 H 11.846880 9.943954 9.783203 4.094972 5.635285 39 H 13.955645 12.176032 11.877797 5.845014 3.487529 40 H 12.512564 11.281423 10.571935 4.860835 3.489038 41 H 10.084623 8.801804 8.125689 2.466589 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125113 43 H 4.147166 2.791329 2.085828 5.110492 12.428373 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621130 1.516426 0.000000 15 C 4.647903 4.124065 2.680292 1.557453 0.000000 16 C 5.049913 5.058960 3.892550 2.586948 1.483312 17 C 5.760107 5.748448 4.984271 3.820740 2.455871 18 C 6.313650 5.870171 5.296403 4.363825 2.818296 19 C 5.746443 4.919454 4.477552 3.860361 2.418093 20 C 4.810173 3.856831 3.151130 2.664017 1.473462 21 C 5.480398 4.792417 2.596563 1.471149 1.575846 22 C 6.615744 6.176489 3.879456 2.616818 2.673010 23 C 8.507635 8.405158 6.081001 4.784747 4.870115 24 C 8.801963 8.378537 6.031587 4.829488 4.729144 25 C 10.202450 9.648819 7.308523 6.184285 5.972966 26 C 11.285510 10.869171 8.485116 7.328251 7.194290 27 C 12.578948 12.061831 9.689615 8.579906 8.373454 28 C 12.890046 12.166691 9.868009 8.845866 8.517306 29 C 11.963995 11.098966 8.885342 7.933998 7.524292 30 C 10.598084 9.794284 7.557687 6.563155 6.189224 31 C 14.290102 13.506024 11.229965 10.244081 9.880319 32 H 1.080290 3.136232 4.463325 4.878590 5.415053 33 H 3.151653 1.080343 2.873779 4.066946 4.436012 34 H 5.147542 5.493080 4.171405 2.767515 2.225507 35 H 7.380580 6.918971 6.322497 5.350971 3.796151 36 H 5.950125 4.885928 2.759039 2.183466 2.210291 37 H 9.279432 9.328201 7.024294 5.724353 5.842018 38 H 11.210371 10.981399 8.581505 7.379703 7.365458 39 H 13.431309 13.001476 10.604267 9.474267 9.314091 40 H 12.396158 11.381496 9.273433 8.418413 7.926514 41 H 9.922808 8.983629 6.847463 5.938797 5.480184 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053866 3.626882 2.650190 22 C 3.092061 4.135608 4.650919 4.581425 3.877634 23 C 4.717870 5.570408 6.309115 6.613153 6.136977 24 C 4.832081 5.572782 6.002649 6.183069 5.778275 25 C 6.092416 6.659701 6.901201 7.105743 6.848083 26 C 7.170074 7.726110 8.081684 8.394962 8.155438 27 C 8.378330 8.831558 9.054267 9.368270 9.219856 28 C 8.653519 9.007889 9.004706 9.229042 9.165629 29 C 7.795563 8.123142 7.972069 8.082834 8.033429 30 C 6.481389 6.907560 6.852175 6.937593 6.791337 31 C 10.020871 10.304051 10.217782 10.446450 10.450536 32 H 5.575786 6.209421 6.889927 6.476505 5.649835 33 H 5.543327 6.148783 6.025353 4.906033 3.891013 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370383 3.695236 2.727877 37 H 5.536806 6.331520 7.160071 7.571316 7.140293 38 H 7.223330 7.854029 8.393021 8.769621 8.466636 39 H 9.243755 9.698637 9.993575 10.365020 10.216807 40 H 8.290516 8.529876 8.197592 8.226357 8.252827 41 H 5.926689 6.327109 6.120587 6.070898 5.926310 42 H 4.311574 5.250155 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488881 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332212 9.053350 9.470002 10.900772 33 H 5.003437 6.454747 8.788991 8.599177 9.773289 34 H 2.963985 3.065761 4.268608 4.684811 6.032757 35 H 4.862155 5.264420 6.676021 6.282071 6.995309 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951566 6.156443 5.896753 4.634855 3.406445 41 H 4.471002 3.733543 4.038674 2.675805 2.146679 42 H 2.751549 4.143829 6.478744 6.199406 7.343642 43 H 3.082649 4.110011 6.087922 6.127014 7.400653 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922093 13.243358 13.627510 12.754989 11.378655 33 H 11.051235 12.174181 12.159947 11.019240 9.770183 34 H 6.964192 8.243492 8.690978 7.976425 6.645859 35 H 8.124462 8.980906 8.850518 7.836050 6.842610 36 H 6.262167 7.326727 7.310500 6.225609 4.935243 37 H 2.912490 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602019 9.716931 9.742164 8.658646 7.391388 43 H 8.490046 9.705124 9.958725 9.056273 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088228 5.542228 6.116194 0.000000 35 H 9.977868 7.926788 7.016516 4.185971 0.000000 36 H 8.629797 6.874839 4.862095 3.974841 5.106800 37 H 6.624620 9.746136 9.766716 4.959504 7.468618 38 H 4.587105 11.773280 11.261083 6.856901 8.499987 39 H 2.673357 14.056235 13.152381 9.028171 9.903529 40 H 2.673816 13.231932 11.204434 8.591803 7.996052 41 H 4.601125 10.751184 8.889206 6.242745 6.149383 42 H 11.050381 5.193886 2.567922 4.796739 6.233324 43 H 11.319861 4.805311 3.522060 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611054 2.251676 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548766 6.332370 4.958548 4.300514 0.000000 41 H 4.133208 4.785245 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829348 10.683405 8.927328 43 H 3.234455 6.967946 8.516918 10.571818 9.498286 41 42 43 41 H 0.000000 42 H 6.576997 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267962 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491063079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000034 0.000020 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2868 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000000221 -0.000000773 2 9 -0.000000264 0.000000643 0.000000425 3 9 -0.000000566 0.000001438 0.000000622 4 8 0.000000139 0.000000943 -0.000000810 5 1 0.000000107 0.000001265 -0.000000937 6 7 -0.000000478 0.000002724 -0.000000296 7 7 -0.000000118 0.000002090 -0.000000780 8 7 -0.000000191 0.000001889 -0.000000425 9 7 0.000000136 -0.000000597 -0.000000067 10 7 0.000000414 -0.000003623 0.000000862 11 6 -0.000000288 0.000002489 -0.000000728 12 6 -0.000000481 0.000002313 -0.000000127 13 6 -0.000000142 0.000001321 -0.000000415 14 6 -0.000000052 0.000000905 -0.000000351 15 6 -0.000000164 0.000000813 0.000000153 16 6 -0.000000192 0.000000712 0.000000058 17 6 -0.000000440 0.000000765 0.000000443 18 6 -0.000000558 0.000000667 0.000001002 19 6 -0.000000659 0.000000913 0.000001028 20 6 -0.000000557 0.000001044 0.000000619 21 6 -0.000000042 0.000000364 -0.000000095 22 6 0.000000132 -0.000000127 -0.000000244 23 6 0.000000476 -0.000000933 -0.000000690 24 6 0.000000337 -0.000001086 -0.000000219 25 6 0.000000363 -0.000001598 0.000000001 26 6 0.000000557 -0.000002079 -0.000000223 27 6 0.000000585 -0.000002585 -0.000000030 28 6 0.000000393 -0.000002666 0.000000461 29 6 0.000000194 -0.000002200 0.000000711 30 6 0.000000177 -0.000001662 0.000000476 31 6 0.000000432 -0.000003178 0.000000748 32 1 -0.000000242 0.000002769 -0.000000929 33 1 -0.000000570 0.000002305 0.000000139 34 1 -0.000000018 0.000000578 -0.000000302 35 1 -0.000000641 0.000000442 0.000001293 36 1 -0.000000142 0.000000318 0.000000174 37 1 0.000000660 -0.000001192 -0.000000909 38 1 0.000000719 -0.000002037 -0.000000630 39 1 0.000000747 -0.000002946 -0.000000218 40 1 0.000000045 -0.000002234 0.000001090 41 1 0.000000020 -0.000001316 0.000000668 42 1 -0.000000266 0.000001293 -0.000000051 43 1 0.000000026 0.000001278 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000016 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 3.37D-11 DEPred=-2.28D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.91278463D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84125 0.15875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29556 0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 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-0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.736140D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606845 5.318270 7.278280 2 9 0 -1.117587 7.949357 3.830023 3 9 0 3.886691 9.618561 3.858109 4 8 0 3.104100 5.630771 4.900760 5 1 0 3.259502 5.388348 3.966186 6 7 0 5.281242 7.428709 0.957486 7 7 0 4.376830 6.028882 2.470978 8 7 0 4.959885 7.077849 3.090266 9 7 0 2.045534 7.545524 8.477221 10 7 0 -0.362088 9.394126 15.463705 11 6 0 4.592457 6.286003 1.193329 12 6 0 5.490406 7.901367 2.173724 13 6 0 4.932937 7.176722 4.541273 14 6 0 3.528691 6.933774 5.059554 15 6 0 2.414502 8.012835 4.918589 16 6 0 1.056036 7.523324 4.579235 17 6 0 0.112343 8.380429 4.146422 18 6 0 0.347005 9.811561 4.260692 19 6 0 1.636143 10.187592 4.203213 20 6 0 2.660897 9.352324 4.356320 21 6 0 3.059352 7.586271 6.291726 22 6 0 2.276078 6.926759 7.357085 23 6 0 0.975938 5.536111 8.857421 24 6 0 1.308891 6.770024 9.345535 25 6 0 0.949588 7.317670 10.667248 26 6 0 0.334599 6.521076 11.642163 27 6 0 -0.006429 7.050543 12.876465 28 6 0 0.270958 8.394686 13.152901 29 6 0 0.890088 9.199491 12.190656 30 6 0 1.225468 8.659656 10.957986 31 6 0 -0.079706 8.948478 14.433008 32 1 0 4.240146 5.626637 0.413495 33 1 0 6.002617 8.815469 2.436778 34 1 0 0.824410 6.471838 4.695394 35 1 0 -0.477019 10.448585 4.576557 36 1 0 3.686054 8.378497 6.689135 37 1 0 0.399324 4.753527 9.328254 38 1 0 0.125869 5.475463 11.443454 39 1 0 -0.481514 6.430904 13.628517 40 1 0 1.103174 10.239260 12.412124 41 1 0 1.704745 9.273121 10.204452 42 1 0 5.314119 8.155709 4.821083 43 1 0 5.575880 6.399900 4.964196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948762 5.275398 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702183 5.073088 4.277821 0.977930 0.000000 6 N 7.609704 7.033318 3.892793 4.849942 4.159661 7 N 5.593562 5.976943 3.879454 2.771673 1.973411 8 N 5.646101 6.184047 2.862961 2.969152 2.552049 9 N 2.567209 5.636033 5.387351 4.192602 5.145539 10 N 9.353634 11.747369 12.360920 11.736827 12.702563 11 C 6.846679 6.505652 4.324940 4.048405 3.204885 12 C 6.914545 6.812577 2.890988 4.276305 3.808558 13 C 4.691263 6.140985 2.742978 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671665 3.696574 2.422874 2.479937 2.917024 16 C 3.528526 2.338260 3.594809 2.807081 3.128773 17 C 4.628055 1.341141 3.982687 4.132827 4.346222 18 C 5.557220 2.407968 3.567730 5.048788 5.304167 19 C 5.759096 3.568192 2.346883 4.837983 5.071905 20 C 5.091411 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276765 2.400160 3.206098 22 C 1.743937 5.000284 4.699225 2.898057 3.851237 23 C 1.714405 5.956622 7.080396 4.493685 5.400063 24 C 2.543601 6.139991 6.698587 4.927139 5.886536 25 C 3.989322 7.170767 7.764345 6.382784 7.345899 26 C 4.702002 8.073312 9.099630 7.342295 8.292090 27 C 6.078083 9.158638 10.152923 8.677731 9.634432 28 C 6.764621 9.436230 10.048112 9.152254 10.117569 29 C 6.301512 8.688716 8.864909 8.413097 9.369144 30 C 4.985031 7.536729 7.642634 7.028043 7.982732 31 C 8.198353 10.700408 11.314142 10.583362 11.548992 32 H 7.358984 6.765574 5.284482 4.628841 3.693245 33 H 7.415751 7.306750 2.672505 4.961342 4.648540 34 H 2.935000 2.589070 4.469953 2.438556 2.763218 35 H 6.161324 2.685848 4.499675 6.011726 6.319822 36 H 3.746356 5.606572 3.097213 3.329707 4.066619 37 H 2.445288 6.537959 8.108809 5.261946 6.110270 38 H 4.423423 8.101276 9.425842 7.190329 8.107823 39 H 6.776777 9.935834 11.167061 9.469456 10.413586 40 H 7.129247 9.155757 9.016896 9.036729 9.975719 41 H 4.920661 7.095862 6.719843 6.584379 7.511637 42 H 5.275676 6.510885 2.259382 3.356463 3.551139 43 H 4.719974 6.963453 3.799549 2.589455 2.717511 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142593 0.000000 10 N 15.688863 14.233522 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422437 12 C 1.321511 2.198775 1.341523 7.192208 14.598069 13 C 3.609480 2.431648 1.454621 4.895386 12.339112 14 C 4.488136 2.870347 2.438682 3.775505 11.377075 15 C 4.924403 3.711819 3.270465 3.608099 10.991673 16 C 5.565824 4.207824 4.201847 4.021678 11.134749 17 C 6.147569 5.150023 5.129410 4.815612 11.372491 18 C 6.398113 5.809580 5.488328 5.079276 11.233190 19 C 5.606508 5.273222 4.685767 5.041356 11.463908 20 C 4.703040 4.188581 3.472964 4.541478 11.511480 21 C 5.780635 4.331203 3.757641 2.409539 9.954887 22 C 7.087866 5.393828 5.042955 1.300279 8.874971 23 C 9.193832 7.252278 7.176968 2.307883 7.766439 24 C 9.304451 7.564461 7.249338 1.377683 6.863679 25 C 10.632735 8.976960 8.576168 2.459519 5.388707 26 C 11.809124 10.034566 9.738491 3.740808 4.831560 27 C 13.044713 11.337147 10.974275 4.879437 3.508943 28 C 13.219842 11.685833 11.179299 5.072689 2.596043 29 C 12.190243 10.801957 10.192238 4.226140 3.509797 30 C 10.861608 9.427690 8.851497 2.840421 4.833351 31 C 14.582153 13.094843 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182810 33 H 2.152160 3.226364 2.129239 7.332000 14.510174 34 H 5.894991 4.214727 4.477259 4.116571 11.220698 35 H 7.441432 6.893989 6.567408 5.477793 10.938696 36 H 6.024826 4.877572 4.033136 2.565619 9.716585 37 H 10.052835 8.029279 8.069305 3.351046 7.730373 38 H 11.846880 9.943956 9.783205 4.094972 5.635285 39 H 13.955645 12.176034 11.877799 5.845015 3.487529 40 H 12.512561 11.281422 10.571933 4.860835 3.489038 41 H 10.084621 8.801803 8.125687 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941996 12.125115 43 H 4.147166 2.791328 2.085828 5.110494 12.428376 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621129 1.516426 0.000000 15 C 4.647903 4.124063 2.680293 1.557453 0.000000 16 C 5.049911 5.058957 3.892549 2.586948 1.483311 17 C 5.760104 5.748443 4.984270 3.820740 2.455871 18 C 6.313647 5.870166 5.296402 4.363824 2.818295 19 C 5.746441 4.919451 4.477553 3.860361 2.418093 20 C 4.810173 3.856829 3.151130 2.664018 1.473462 21 C 5.480398 4.792416 2.596563 1.471149 1.575846 22 C 6.615744 6.176488 3.879457 2.616818 2.673010 23 C 8.507635 8.405157 6.081002 4.784747 4.870115 24 C 8.801962 8.378537 6.031588 4.829488 4.729144 25 C 10.202450 9.648818 7.308524 6.184285 5.972965 26 C 11.285511 10.869172 8.485118 7.328252 7.194288 27 C 12.578948 12.061831 9.689618 8.579907 8.373452 28 C 12.890045 12.166689 9.868010 8.845866 8.517305 29 C 11.963994 11.098964 8.885342 7.933998 7.524291 30 C 10.598083 9.794282 7.557687 6.563155 6.189223 31 C 14.290101 13.506023 11.229966 10.244081 9.880317 32 H 1.080290 3.136232 4.463325 4.878590 5.415052 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147541 5.493077 4.171404 2.767514 2.225507 35 H 7.380577 6.918967 6.322497 5.350972 3.796151 36 H 5.950125 4.885927 2.759039 2.183465 2.210291 37 H 9.279432 9.328200 7.024295 5.724353 5.842018 38 H 11.210372 10.981401 8.581509 7.379705 7.365457 39 H 13.431310 13.001476 10.604270 9.474268 9.314089 40 H 12.396157 11.381493 9.273431 8.418412 7.926513 41 H 9.922807 8.983626 6.847460 5.938796 5.480184 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898658 3.169928 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092061 4.135609 4.650920 4.581426 3.877634 23 C 4.717871 5.570410 6.309117 6.613154 6.136976 24 C 4.832081 5.572783 6.002649 6.183069 5.778274 25 C 6.092415 6.659701 6.901200 7.105742 6.848081 26 C 7.170071 7.726107 8.081681 8.394959 8.155436 27 C 8.378327 8.831555 9.054263 9.368267 9.219853 28 C 8.653517 9.007887 9.004704 9.229039 9.165627 29 C 7.795563 8.123143 7.972070 8.082834 8.033427 30 C 6.481390 6.907563 6.852177 6.937594 6.791335 31 C 10.020869 10.304049 10.217779 10.446447 10.450533 32 H 5.575785 6.209418 6.889924 6.476503 5.649836 33 H 5.543323 6.148778 6.025347 4.906028 3.891009 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385978 4.370384 3.695236 2.727877 37 H 5.536807 6.331522 7.160073 7.571317 7.140292 38 H 7.223326 7.854024 8.393016 8.769617 8.466633 39 H 9.243752 9.698632 9.993570 10.365015 10.216804 40 H 8.290517 8.529879 8.197595 8.226357 8.252825 41 H 5.926691 6.327114 6.120593 6.070901 5.926309 42 H 4.311574 5.250155 5.265748 4.247095 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401154 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307776 7.332212 9.053350 9.470002 10.900772 33 H 5.003435 6.454746 8.788991 8.599176 9.773288 34 H 2.963984 3.065761 4.268608 4.684810 6.032756 35 H 4.862156 5.264422 6.676023 6.282072 6.995309 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722840 2.734354 2.162113 39 H 8.228068 6.868846 5.068350 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471000 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478745 6.199406 7.343643 43 H 3.082649 4.110011 6.087922 6.127015 7.400655 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922093 13.243358 13.627510 12.754988 11.378654 33 H 11.051235 12.174180 12.159945 11.019237 9.770180 34 H 6.964190 8.243489 8.690977 7.976425 6.645860 35 H 8.124459 8.980902 8.850516 7.836053 6.842614 36 H 6.262168 7.326727 7.310500 6.225608 4.935242 37 H 2.912489 4.246259 5.282277 5.310442 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602022 9.716934 9.742165 8.658646 7.391387 43 H 8.490050 9.705128 9.958728 9.056273 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088226 5.542227 6.116191 0.000000 35 H 9.977866 7.926785 7.016510 4.185971 0.000000 36 H 8.629797 6.874839 4.862094 3.974841 5.106802 37 H 6.624621 9.746136 9.766715 4.959505 7.468620 38 H 4.587105 11.773280 11.261084 6.856897 8.499981 39 H 2.673357 14.056235 13.152382 9.028167 9.903523 40 H 2.673816 13.231931 11.204430 8.591804 7.996057 41 H 4.601125 10.751183 8.889202 6.242747 6.149391 42 H 11.050382 5.193886 2.567922 4.796739 6.233326 43 H 11.319864 4.805310 3.522062 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611056 2.251675 0.000000 39 H 8.325669 4.699120 2.460952 0.000000 40 H 6.548764 6.332371 4.958548 4.300514 0.000000 41 H 4.133205 4.785246 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829352 10.683408 8.927326 43 H 3.234456 6.967947 8.516924 10.571823 9.498285 41 42 43 41 H 0.000000 42 H 6.576994 0.000000 43 H 7.120489 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267963 0.0637219 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491553443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2844 1356. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3334 326. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000000188 -0.000000811 2 9 -0.000000232 0.000000652 0.000000440 3 9 -0.000000586 0.000001409 0.000000597 4 8 0.000000162 0.000000909 -0.000000824 5 1 0.000000096 0.000001294 -0.000000900 6 7 -0.000000403 0.000002780 -0.000000402 7 7 -0.000000089 0.000002079 -0.000000705 8 7 -0.000000342 0.000001865 -0.000000508 9 7 0.000000213 -0.000000575 -0.000000049 10 7 0.000000484 -0.000003653 0.000000877 11 6 -0.000000311 0.000002525 -0.000000627 12 6 -0.000000434 0.000002252 -0.000000078 13 6 -0.000000141 0.000001336 -0.000000431 14 6 -0.000000060 0.000000857 -0.000000352 15 6 -0.000000125 0.000000855 0.000000191 16 6 -0.000000224 0.000000708 0.000000052 17 6 -0.000000471 0.000000748 0.000000424 18 6 -0.000000586 0.000000687 0.000001008 19 6 -0.000000690 0.000000944 0.000001014 20 6 -0.000000489 0.000001006 0.000000634 21 6 -0.000000065 0.000000364 -0.000000090 22 6 0.000000141 -0.000000167 -0.000000258 23 6 0.000000512 -0.000000957 -0.000000704 24 6 0.000000284 -0.000001106 -0.000000226 25 6 0.000000352 -0.000001594 0.000000019 26 6 0.000000574 -0.000002096 -0.000000228 27 6 0.000000607 -0.000002659 -0.000000021 28 6 0.000000417 -0.000002699 0.000000397 29 6 0.000000193 -0.000002137 0.000000651 30 6 0.000000157 -0.000001643 0.000000466 31 6 0.000000328 -0.000003108 0.000000839 32 1 -0.000000227 0.000002768 -0.000000926 33 1 -0.000000566 0.000002303 0.000000129 34 1 -0.000000010 0.000000585 -0.000000303 35 1 -0.000000629 0.000000438 0.000001289 36 1 -0.000000148 0.000000324 0.000000172 37 1 0.000000663 -0.000001178 -0.000000916 38 1 0.000000745 -0.000002029 -0.000000616 39 1 0.000000776 -0.000002954 -0.000000195 40 1 0.000000022 -0.000002224 0.000001090 41 1 -0.000000016 -0.000001307 0.000000662 42 1 -0.000000277 0.000001290 -0.000000047 43 1 0.000000029 0.000001296 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000040 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 Trust test= 0.00D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.60345416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26548 0.73452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 0.00000 2.74884 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-0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.399994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606842 5.318271 7.278279 2 9 0 -1.117589 7.949361 3.830025 3 9 0 3.886690 9.618560 3.858104 4 8 0 3.104099 5.630771 4.900759 5 1 0 3.259500 5.388348 3.966185 6 7 0 5.281248 7.428706 0.957486 7 7 0 4.376828 6.028883 2.470978 8 7 0 4.959886 7.077848 3.090266 9 7 0 2.045533 7.545524 8.477221 10 7 0 -0.362087 9.394125 15.463705 11 6 0 4.592458 6.286003 1.193329 12 6 0 5.490411 7.901363 2.173725 13 6 0 4.932937 7.176721 4.541273 14 6 0 3.528690 6.933773 5.059554 15 6 0 2.414502 8.012835 4.918589 16 6 0 1.056035 7.523325 4.579235 17 6 0 0.112343 8.380432 4.146423 18 6 0 0.347006 9.811563 4.260695 19 6 0 1.636144 10.187592 4.203214 20 6 0 2.660897 9.352324 4.356320 21 6 0 3.059351 7.586271 6.291726 22 6 0 2.276077 6.926759 7.357084 23 6 0 0.975937 5.536112 8.857421 24 6 0 1.308890 6.770024 9.345534 25 6 0 0.949587 7.317670 10.667248 26 6 0 0.334604 6.521074 11.642165 27 6 0 -0.006423 7.050541 12.876467 28 6 0 0.270958 8.394686 13.152901 29 6 0 0.890081 9.199492 12.190654 30 6 0 1.225462 8.659657 10.957983 31 6 0 -0.079705 8.948478 14.433008 32 1 0 4.240146 5.626638 0.413494 33 1 0 6.002625 8.815464 2.436779 34 1 0 0.824408 6.471839 4.695393 35 1 0 -0.477018 10.448587 4.576562 36 1 0 3.686053 8.378496 6.689135 37 1 0 0.399322 4.753528 9.328253 38 1 0 0.125880 5.475460 11.443458 39 1 0 -0.481503 6.430900 13.628521 40 1 0 1.103163 10.239262 12.412120 41 1 0 1.704734 9.273124 10.204447 42 1 0 5.314117 8.155709 4.821083 43 1 0 5.575880 6.399900 4.964197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948763 5.275397 0.000000 4 O 2.827019 4.934063 4.195478 0.000000 5 H 3.702183 5.073089 4.277819 0.977930 0.000000 6 N 7.609705 7.033326 3.892793 4.849944 4.159663 7 N 5.593562 5.976944 3.879451 2.771673 1.973411 8 N 5.646102 6.184050 2.862960 2.969152 2.552049 9 N 2.567209 5.636031 5.387353 4.192602 5.145538 10 N 9.353634 11.747367 12.360924 11.736827 12.702563 11 C 6.846680 6.505656 4.324936 4.048405 3.204886 12 C 6.914546 6.812584 2.890989 4.276306 3.808559 13 C 4.691263 6.140985 2.742978 2.421537 2.515829 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671665 3.696575 2.422874 2.479938 2.917023 16 C 3.528525 2.338260 3.594808 2.807082 3.128772 17 C 4.628053 1.341141 3.982686 4.132828 4.346222 18 C 5.557218 2.407968 3.567730 5.048789 5.304167 19 C 5.759095 3.568191 2.346883 4.837983 5.071904 20 C 5.091411 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000282 4.699226 2.898058 3.851237 23 C 1.714405 5.956620 7.080398 4.493685 5.400063 24 C 2.543601 6.139989 6.698589 4.927139 5.886536 25 C 3.989322 7.170764 7.764348 6.382784 7.345898 26 C 4.702002 8.073313 9.099633 7.342294 8.292090 27 C 6.078083 9.158639 10.152926 8.677730 9.634431 28 C 6.764621 9.436227 10.048116 9.152254 10.117569 29 C 6.301512 8.688710 8.864912 8.413097 9.369144 30 C 4.985031 7.536723 7.642637 7.028043 7.982732 31 C 8.198353 10.700406 11.314146 10.583362 11.548992 32 H 7.358985 6.765578 5.284478 4.628841 3.693245 33 H 7.415753 7.306758 2.672510 4.961343 4.648542 34 H 2.935000 2.589070 4.469952 2.438557 2.763217 35 H 6.161322 2.685848 4.499675 6.011726 6.319821 36 H 3.746356 5.606571 3.097216 3.329707 4.066619 37 H 2.445288 6.537957 8.108810 5.261946 6.110270 38 H 4.423423 8.101281 9.425845 7.190328 8.107822 39 H 6.776777 9.935837 11.167065 9.469455 10.413586 40 H 7.129247 9.155748 9.016899 9.036729 9.975719 41 H 4.920661 7.095851 6.719846 6.584380 7.511637 42 H 5.275676 6.510884 2.259382 3.356463 3.551139 43 H 4.719974 6.963454 3.799549 2.589456 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618919 6.142593 0.000000 10 N 15.688865 14.233521 13.667133 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895386 12.339112 14 C 4.488137 2.870347 2.438682 3.775505 11.377075 15 C 4.924406 3.711817 3.270465 3.608099 10.991674 16 C 5.565828 4.207823 4.201848 4.021677 11.134750 17 C 6.147575 5.150023 5.129412 4.815610 11.372490 18 C 6.398120 5.809581 5.488330 5.079273 11.233188 19 C 5.606513 5.273221 4.685768 5.041355 11.463908 20 C 4.703043 4.188579 3.472964 4.541478 11.511481 21 C 5.780637 4.331203 3.757641 2.409539 9.954887 22 C 7.087867 5.393827 5.042955 1.300279 8.874971 23 C 9.193834 7.252278 7.176968 2.307883 7.766439 24 C 9.304453 7.564460 7.249338 1.377683 6.863679 25 C 10.632736 8.976959 8.576168 2.459519 5.388707 26 C 11.809125 10.034565 9.738490 3.740808 4.831560 27 C 13.044714 11.337146 10.974274 4.879436 3.508943 28 C 13.219843 11.685832 11.179299 5.072689 2.596043 29 C 12.190245 10.801957 10.192239 4.226141 3.509797 30 C 10.861610 9.427690 8.851497 2.840421 4.833351 31 C 14.582154 13.094843 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574505 16.182811 33 H 2.152160 3.226364 2.129239 7.332002 14.510176 34 H 5.894995 4.214727 4.477260 4.116572 11.220698 35 H 7.441439 6.893990 6.567410 5.477789 10.938692 36 H 6.024827 4.877571 4.033136 2.565619 9.716585 37 H 10.052837 8.029279 8.069306 3.351046 7.730372 38 H 11.846881 9.943955 9.783203 4.094972 5.635285 39 H 13.955646 12.176033 11.877797 5.845015 3.487529 40 H 12.512564 11.281422 10.571935 4.860835 3.489038 41 H 10.084623 8.801803 8.125689 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125114 43 H 4.147166 2.791329 2.085828 5.110493 12.428375 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061884 3.621131 1.516426 0.000000 15 C 4.647903 4.124066 2.680292 1.557453 0.000000 16 C 5.049913 5.058961 3.892550 2.586948 1.483312 17 C 5.760107 5.748449 4.984271 3.820740 2.455872 18 C 6.313650 5.870173 5.296403 4.363825 2.818295 19 C 5.746443 4.919456 4.477552 3.860361 2.418093 20 C 4.810173 3.856832 3.151130 2.664018 1.473462 21 C 5.480398 4.792418 2.596563 1.471149 1.575846 22 C 6.615744 6.176489 3.879456 2.616818 2.673010 23 C 8.507636 8.405158 6.081002 4.784747 4.870115 24 C 8.801963 8.378538 6.031587 4.829488 4.729144 25 C 10.202450 9.648819 7.308523 6.184285 5.972965 26 C 11.285511 10.869172 8.485116 7.328252 7.194289 27 C 12.578949 12.061831 9.689616 8.579906 8.373453 28 C 12.890046 12.166691 9.868010 8.845866 8.517305 29 C 11.963995 11.098966 8.885342 7.933998 7.524290 30 C 10.598083 9.794284 7.557687 6.563155 6.189223 31 C 14.290102 13.506024 11.229966 10.244082 9.880318 32 H 1.080290 3.136232 4.463325 4.878590 5.415052 33 H 3.151653 1.080343 2.873779 4.066947 4.436014 34 H 5.147542 5.493081 4.171405 2.767515 2.225507 35 H 7.380580 6.918973 6.322496 5.350971 3.796150 36 H 5.950125 4.885928 2.759038 2.183466 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842018 38 H 11.210372 10.981400 8.581506 7.379704 7.365458 39 H 13.431310 13.001476 10.604268 9.474267 9.314091 40 H 12.396157 11.381496 9.273433 8.418412 7.926512 41 H 9.922807 8.983629 6.847463 5.938797 5.480182 42 H 4.144538 2.665384 1.087203 2.176636 2.904770 43 H 3.898659 3.169926 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092061 4.135608 4.650918 4.581424 3.877634 23 C 4.717871 5.570408 6.309115 6.613152 6.136977 24 C 4.832081 5.572781 6.002647 6.183067 5.778275 25 C 6.092415 6.659699 6.901198 7.105741 6.848081 26 C 7.170073 7.726108 8.081681 8.394960 8.155437 27 C 8.378329 8.831556 9.054263 9.368267 9.219854 28 C 8.653517 9.007885 9.004702 9.229038 9.165627 29 C 7.795561 8.123139 7.972064 8.082830 8.033426 30 C 6.481387 6.907557 6.852171 6.937590 6.791334 31 C 10.020869 10.304047 10.217777 10.446446 10.450534 32 H 5.575786 6.209421 6.889927 6.476504 5.649835 33 H 5.543329 6.148786 6.025355 4.906036 3.891015 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478504 4.385977 4.370383 3.695235 2.727877 37 H 5.536806 6.331520 7.160071 7.571315 7.140293 38 H 7.223330 7.854028 8.393019 8.769619 8.466635 39 H 9.243754 9.698634 9.993572 10.365017 10.216806 40 H 8.290514 8.529872 8.197587 8.226352 8.252825 41 H 5.926687 6.327105 6.120583 6.070894 5.926307 42 H 4.311573 5.250155 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022625 2.507134 1.401154 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705809 4.230831 32 H 6.307776 7.332212 9.053350 9.470002 10.900772 33 H 5.003438 6.454748 8.788992 8.599178 9.773290 34 H 2.963985 3.065761 4.268609 4.684810 6.032756 35 H 4.862154 5.264419 6.676020 6.282068 6.995305 36 H 1.085500 2.131134 4.486128 3.910824 4.943580 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840254 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951565 6.156443 5.896753 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751549 4.143829 6.478744 6.199406 7.343642 43 H 3.082649 4.110011 6.087922 6.127015 7.400653 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922094 13.243359 13.627510 12.754988 11.378654 33 H 11.051235 12.174181 12.159947 11.019240 9.770183 34 H 6.964192 8.243491 8.690977 7.976424 6.645858 35 H 8.124458 8.980901 8.850512 7.836044 6.842605 36 H 6.262166 7.326726 7.310500 6.225609 4.935243 37 H 2.912490 4.246260 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602020 9.716932 9.742164 8.658646 7.391388 43 H 8.490047 9.705125 9.958727 9.056274 7.743262 31 32 33 34 35 31 C 0.000000 32 H 15.041360 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088227 5.542228 6.116195 0.000000 35 H 9.977861 7.926788 7.016518 4.185971 0.000000 36 H 8.629797 6.874839 4.862096 3.974841 5.106800 37 H 6.624621 9.746137 9.766716 4.959505 7.468617 38 H 4.587105 11.773281 11.261084 6.856901 8.499984 39 H 2.673357 14.056235 13.152382 9.028170 9.903524 40 H 2.673816 13.231931 11.204434 8.591802 7.996046 41 H 4.601125 10.751183 8.889206 6.242744 6.149377 42 H 11.050381 5.193886 2.567922 4.796739 6.233324 43 H 11.319862 4.805311 3.522060 4.759612 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611054 2.251676 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548765 6.332370 4.958548 4.300514 0.000000 41 H 4.133208 4.785245 4.295367 4.958039 2.483773 42 H 2.487940 7.486297 8.829348 10.683406 8.927328 43 H 3.234455 6.967947 8.516919 10.571819 9.498287 41 42 43 41 H 0.000000 42 H 6.576996 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267962 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5491173240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1797 1304. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000000238 -0.000000822 2 9 -0.000000312 0.000000628 0.000000406 3 9 -0.000000557 0.000001430 0.000000619 4 8 0.000000122 0.000000911 -0.000000809 5 1 0.000000117 0.000001275 -0.000000930 6 7 -0.000000508 0.000002743 -0.000000307 7 7 -0.000000102 0.000001979 -0.000000776 8 7 -0.000000235 0.000001892 -0.000000396 9 7 0.000000139 -0.000000619 0.000000013 10 7 0.000000425 -0.000003615 0.000000905 11 6 -0.000000269 0.000002541 -0.000000711 12 6 -0.000000455 0.000002339 -0.000000183 13 6 -0.000000132 0.000001342 -0.000000388 14 6 -0.000000041 0.000000915 -0.000000373 15 6 -0.000000248 0.000000776 0.000000145 16 6 -0.000000192 0.000000679 0.000000086 17 6 -0.000000366 0.000000720 0.000000474 18 6 -0.000000565 0.000000686 0.000000974 19 6 -0.000000645 0.000000934 0.000001017 20 6 -0.000000519 0.000001063 0.000000622 21 6 -0.000000052 0.000000371 -0.000000084 22 6 0.000000123 -0.000000150 -0.000000242 23 6 0.000000497 -0.000000905 -0.000000673 24 6 0.000000336 -0.000001042 -0.000000248 25 6 0.000000362 -0.000001611 -0.000000005 26 6 0.000000553 -0.000002061 -0.000000241 27 6 0.000000591 -0.000002516 -0.000000010 28 6 0.000000389 -0.000002631 0.000000501 29 6 0.000000169 -0.000002238 0.000000774 30 6 0.000000180 -0.000001668 0.000000499 31 6 0.000000454 -0.000003240 0.000000583 32 1 -0.000000227 0.000002777 -0.000000909 33 1 -0.000000586 0.000002302 0.000000136 34 1 -0.000000003 0.000000625 -0.000000303 35 1 -0.000000662 0.000000464 0.000001295 36 1 -0.000000136 0.000000333 0.000000170 37 1 0.000000656 -0.000001197 -0.000000915 38 1 0.000000708 -0.000002037 -0.000000634 39 1 0.000000744 -0.000002949 -0.000000227 40 1 0.000000054 -0.000002253 0.000001082 41 1 0.000000020 -0.000001317 0.000000673 42 1 -0.000000265 0.000001289 -0.000000051 43 1 0.000000030 0.000001269 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000024 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.68D-11 DEPred=-4.40D-12 R= 3.82D+00 Trust test= 3.82D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.26833168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82403 0.17597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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-0.00104 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.205823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606836 5.318275 7.278277 2 9 0 -1.117587 7.949355 3.830012 3 9 0 3.886690 9.618562 3.858109 4 8 0 3.104099 5.630773 4.900761 5 1 0 3.259505 5.388348 3.966188 6 7 0 5.281245 7.428707 0.957489 7 7 0 4.376837 6.028878 2.470983 8 7 0 4.959887 7.077849 3.090269 9 7 0 2.045531 7.545525 8.477221 10 7 0 -0.362076 9.394120 15.463712 11 6 0 4.592464 6.285998 1.193333 12 6 0 5.490405 7.901368 2.173727 13 6 0 4.932936 7.176723 4.541276 14 6 0 3.528689 6.933776 5.059555 15 6 0 2.414500 8.012836 4.918588 16 6 0 1.056034 7.523324 4.579231 17 6 0 0.112343 8.380428 4.146413 18 6 0 0.347004 9.811560 4.260682 19 6 0 1.636141 10.187592 4.203206 20 6 0 2.660895 9.352325 4.356318 21 6 0 3.059348 7.586273 6.291726 22 6 0 2.276073 6.926761 7.357084 23 6 0 0.975931 5.536114 8.857419 24 6 0 1.308887 6.770026 9.345534 25 6 0 0.949586 7.317670 10.667249 26 6 0 0.334598 6.521076 11.642164 27 6 0 -0.006426 7.050542 12.876467 28 6 0 0.270964 8.394684 13.152905 29 6 0 0.890092 9.199489 12.190660 30 6 0 1.225469 8.659655 10.957988 31 6 0 -0.079697 8.948474 14.433014 32 1 0 4.240157 5.626630 0.413499 33 1 0 6.002611 8.815473 2.436779 34 1 0 0.824409 6.471838 4.695390 35 1 0 -0.477022 10.448584 4.576544 36 1 0 3.686049 8.378500 6.689135 37 1 0 0.399316 4.753531 9.328251 38 1 0 0.125867 5.475464 11.443453 39 1 0 -0.481510 6.430901 13.628520 40 1 0 1.103180 10.239257 12.412129 41 1 0 1.704745 9.273121 10.204454 42 1 0 5.314116 8.155712 4.821085 43 1 0 5.575879 6.399903 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122070 0.000000 3 F 5.948761 5.275399 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073089 4.277822 0.977930 0.000000 6 N 7.609702 7.033314 3.892794 4.849941 4.159660 7 N 5.593563 5.976946 3.879458 2.771673 1.973411 8 N 5.646101 6.184046 2.862962 2.969151 2.552048 9 N 2.567209 5.636040 5.387351 4.192602 5.145539 10 N 9.353634 11.747387 12.360922 11.736826 12.702563 11 C 6.846679 6.505652 4.324943 4.048404 3.204884 12 C 6.914544 6.812572 2.890987 4.276304 3.808556 13 C 4.691263 6.140984 2.742977 2.421537 2.515827 14 C 3.350536 4.912337 2.963059 1.379605 1.912135 15 C 3.671664 3.696574 2.422874 2.479937 2.917025 16 C 3.528523 2.338260 3.594809 2.807080 3.128774 17 C 4.628052 1.341141 3.982687 4.132826 4.346223 18 C 5.557218 2.407968 3.567730 5.048788 5.304168 19 C 5.759095 3.568192 2.346883 4.837983 5.071906 20 C 5.091409 4.064757 1.349692 3.787189 4.027859 21 C 2.868256 4.861959 3.276764 2.400160 3.206098 22 C 1.743937 5.000286 4.699224 2.898057 3.851238 23 C 1.714405 5.956624 7.080395 4.493684 5.400064 24 C 2.543601 6.139998 6.698587 4.927138 5.886536 25 C 3.989322 7.170777 7.764346 6.382784 7.345899 26 C 4.702002 8.073323 9.099631 7.342294 8.292090 27 C 6.078083 9.158651 10.152924 8.677730 9.634431 28 C 6.764621 9.436245 10.048114 9.152253 10.117569 29 C 6.301512 8.688731 8.864910 8.413096 9.369144 30 C 4.985031 7.536742 7.642636 7.028042 7.982733 31 C 8.198353 10.700425 11.314144 10.583361 11.548992 32 H 7.358984 6.765577 5.284487 4.628841 3.693244 33 H 7.415749 7.306742 2.672499 4.961340 4.648539 34 H 2.934997 2.589070 4.469953 2.438556 2.763219 35 H 6.161323 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606573 3.097212 3.329707 4.066619 37 H 2.445288 6.537960 8.108808 5.261946 6.110270 38 H 4.423423 8.101284 9.425843 7.190327 8.107822 39 H 6.776777 9.935847 11.167062 9.469454 10.413585 40 H 7.129248 9.155774 9.016898 9.036728 9.975720 41 H 4.920661 7.095874 6.719844 6.584379 7.511638 42 H 5.275677 6.510884 2.259381 3.356463 3.551138 43 H 4.719975 6.963452 3.799548 2.589456 2.717510 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187177 6.618921 6.142592 0.000000 10 N 15.688863 14.233522 13.667131 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818459 15.422438 12 C 1.321511 2.198775 1.341523 7.192206 14.598067 13 C 3.609480 2.431647 1.454621 4.895385 12.339109 14 C 4.488135 2.870349 2.438682 3.775505 11.377074 15 C 4.924402 3.711822 3.270465 3.608101 10.991677 16 C 5.565822 4.207827 4.201847 4.021682 11.134758 17 C 6.147566 5.150026 5.129409 4.815618 11.372506 18 C 6.398110 5.809584 5.488327 5.079282 11.233206 19 C 5.606506 5.273226 4.685767 5.041361 11.463920 20 C 4.703039 4.188585 3.472965 4.541480 11.511485 21 C 5.780635 4.331205 3.757641 2.409539 9.954887 22 C 7.087865 5.393829 5.042955 1.300279 8.874970 23 C 9.193831 7.252279 7.176968 2.307883 7.766439 24 C 9.304450 7.564461 7.249337 1.377683 6.863679 25 C 10.632734 8.976960 8.576167 2.459519 5.388706 26 C 11.809123 10.034566 9.738490 3.740808 4.831560 27 C 13.044712 11.337147 10.974273 4.879436 3.508943 28 C 13.219841 11.685833 11.179297 5.072689 2.596043 29 C 12.190243 10.801958 10.192237 4.226140 3.509796 30 C 10.861608 9.427692 8.851496 2.840421 4.833351 31 C 14.582152 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182813 33 H 2.152160 3.226364 2.129239 7.331998 14.510170 34 H 5.894989 4.214730 4.477258 4.116575 11.220705 35 H 7.441429 6.893993 6.567408 5.477801 10.938716 36 H 6.024826 4.877573 4.033136 2.565618 9.716583 37 H 10.052834 8.029279 8.069305 3.351046 7.730373 38 H 11.846879 9.943955 9.783203 4.094972 5.635285 39 H 13.955643 12.176033 11.877797 5.845015 3.487529 40 H 12.512562 11.281423 10.571933 4.860835 3.489038 41 H 10.084621 8.801805 8.125687 2.466588 5.652095 42 H 3.931538 3.305283 2.069538 4.941995 12.125111 43 H 4.147167 2.791326 2.085828 5.110491 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621128 1.516426 0.000000 15 C 4.647905 4.124061 2.680293 1.557453 0.000000 16 C 5.049912 5.058954 3.892549 2.586948 1.483311 17 C 5.760105 5.748439 4.984270 3.820740 2.455871 18 C 6.313648 5.870162 5.296402 4.363825 2.818296 19 C 5.746444 4.919447 4.477553 3.860361 2.418093 20 C 4.810176 3.856826 3.151130 2.664018 1.473462 21 C 5.480399 4.792415 2.596563 1.471149 1.575846 22 C 6.615744 6.176486 3.879456 2.616818 2.673010 23 C 8.507635 8.405156 6.081002 4.784747 4.870115 24 C 8.801963 8.378535 6.031586 4.829488 4.729145 25 C 10.202450 9.648816 7.308522 6.184285 5.972967 26 C 11.285510 10.869170 8.485116 7.328252 7.194290 27 C 12.578948 12.061829 9.689615 8.579906 8.373454 28 C 12.890046 12.166688 9.868008 8.845866 8.517308 29 C 11.963996 11.098962 8.885339 7.933997 7.524294 30 C 10.598084 9.794280 7.557684 6.563154 6.189227 31 C 14.290102 13.506021 11.229963 10.244081 9.880321 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873780 4.066943 4.436005 34 H 5.147542 5.493074 4.171404 2.767514 2.225507 35 H 7.380578 6.918962 6.322497 5.350972 3.796151 36 H 5.950126 4.885926 2.759039 2.183465 2.210291 37 H 9.279431 9.328199 7.024294 5.724353 5.842018 38 H 11.210371 10.981398 8.581507 7.379704 7.365458 39 H 13.431310 13.001474 10.604267 9.474267 9.314092 40 H 12.396159 11.381492 9.273429 8.418411 7.926517 41 H 9.922808 8.983625 6.847459 5.938796 5.480187 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898657 3.169929 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053868 3.626884 2.650190 22 C 3.092062 4.135611 4.650922 4.581427 3.877634 23 C 4.717872 5.570411 6.309119 6.613155 6.136976 24 C 4.832084 5.572788 6.002655 6.183073 5.778276 25 C 6.092420 6.659709 6.901209 7.105748 6.848084 26 C 7.170076 7.726115 8.081690 8.394965 8.155438 27 C 8.378334 8.831565 9.054274 9.368275 9.219856 28 C 8.653525 9.007899 9.004718 9.229049 9.165631 29 C 7.795570 8.123156 7.972084 8.082844 8.033432 30 C 6.481396 6.907573 6.852189 6.937602 6.791339 31 C 10.020877 10.304062 10.217794 10.446458 10.450538 32 H 5.575788 6.209421 6.889928 6.476507 5.649840 33 H 5.543318 6.148770 6.025339 4.906020 3.891003 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478505 4.385979 4.370386 3.695238 2.727877 37 H 5.536807 6.331523 7.160074 7.571317 7.140292 38 H 7.223330 7.854030 8.393023 8.769622 8.466635 39 H 9.243758 9.698642 9.993581 10.365023 10.216807 40 H 8.290525 8.529892 8.197610 8.226368 8.252831 41 H 5.926698 6.327124 6.120605 6.070909 5.926314 42 H 4.311574 5.250155 5.265748 4.247095 2.947452 43 H 4.673250 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401154 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450127 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421893 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831181 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332212 9.053350 9.470002 10.900773 33 H 5.003433 6.454744 8.788988 8.599174 9.773285 34 H 2.963984 3.065762 4.268609 4.684813 6.032760 35 H 4.862158 5.264425 6.676026 6.282079 6.995321 36 H 1.085500 2.131134 4.486128 3.910824 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292942 4.840255 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951565 6.156443 5.896754 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751550 4.143829 6.478745 6.199405 7.343641 43 H 3.082649 4.110011 6.087922 6.127013 7.400651 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922094 13.243359 13.627512 12.754990 11.378657 33 H 11.051232 12.174177 12.159942 11.019234 9.770177 34 H 6.964194 8.243494 8.690983 7.976432 6.645865 35 H 8.124471 8.980917 8.850534 7.836070 6.842629 36 H 6.262167 7.326726 7.310498 6.225606 4.935241 37 H 2.912489 4.246260 5.282277 5.310442 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602020 9.716931 9.742162 8.658643 7.391385 43 H 8.490046 9.705123 9.958722 9.056268 7.743257 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450717 4.167569 0.000000 34 H 10.088233 5.542229 6.116186 0.000000 35 H 9.977885 7.926788 7.016502 4.185971 0.000000 36 H 8.629795 6.874840 4.862092 3.974841 5.106804 37 H 6.624621 9.746136 9.766713 4.959504 7.468622 38 H 4.587105 11.773280 11.261082 6.856900 8.499991 39 H 2.673357 14.056235 13.152378 9.028172 9.903537 40 H 2.673816 13.231934 11.204427 8.591811 7.996077 41 H 4.601125 10.751186 8.889199 6.242752 6.149405 42 H 11.050379 5.193886 2.567922 4.796739 6.233326 43 H 11.319857 4.805309 3.522065 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611055 2.251675 0.000000 39 H 8.325668 4.699121 2.460952 0.000000 40 H 6.548762 6.332371 4.958548 4.300514 0.000000 41 H 4.133204 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829350 10.683406 8.927323 43 H 3.234455 6.967946 8.516920 10.571818 9.498279 41 42 43 41 H 0.000000 42 H 6.576992 0.000000 43 H 7.120485 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489857166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1953 63. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000000215 -0.000000803 2 9 -0.000000304 0.000000654 0.000000437 3 9 -0.000000603 0.000001412 0.000000596 4 8 0.000000176 0.000000877 -0.000000824 5 1 0.000000079 0.000001306 -0.000000909 6 7 -0.000000417 0.000002728 -0.000000394 7 7 -0.000000172 0.000002094 -0.000000751 8 7 -0.000000308 0.000001842 -0.000000455 9 7 0.000000130 -0.000000570 -0.000000064 10 7 0.000000421 -0.000003603 0.000000911 11 6 -0.000000320 0.000002581 -0.000000659 12 6 -0.000000375 0.000002253 -0.000000127 13 6 -0.000000111 0.000001332 -0.000000400 14 6 -0.000000058 0.000000891 -0.000000370 15 6 -0.000000206 0.000000791 0.000000159 16 6 -0.000000184 0.000000712 0.000000032 17 6 -0.000000380 0.000000657 0.000000463 18 6 -0.000000625 0.000000737 0.000001024 19 6 -0.000000628 0.000000965 0.000001037 20 6 -0.000000465 0.000001004 0.000000593 21 6 -0.000000070 0.000000385 -0.000000074 22 6 0.000000171 -0.000000164 -0.000000245 23 6 0.000000514 -0.000000974 -0.000000678 24 6 0.000000334 -0.000001066 -0.000000232 25 6 0.000000367 -0.000001613 -0.000000000 26 6 0.000000563 -0.000002119 -0.000000188 27 6 0.000000620 -0.000002498 0.000000020 28 6 0.000000379 -0.000002619 0.000000515 29 6 0.000000111 -0.000002227 0.000000782 30 6 0.000000170 -0.000001598 0.000000507 31 6 0.000000451 -0.000003268 0.000000536 32 1 -0.000000247 0.000002786 -0.000000910 33 1 -0.000000542 0.000002292 0.000000141 34 1 -0.000000005 0.000000633 -0.000000315 35 1 -0.000000647 0.000000446 0.000001317 36 1 -0.000000149 0.000000323 0.000000171 37 1 0.000000660 -0.000001192 -0.000000911 38 1 0.000000746 -0.000002037 -0.000000622 39 1 0.000000776 -0.000002960 -0.000000229 40 1 0.000000020 -0.000002250 0.000001055 41 1 -0.000000005 -0.000001311 0.000000655 42 1 -0.000000279 0.000001290 -0.000000051 43 1 0.000000028 0.000001297 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000050 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 6.73D-11 DEPred=-3.21D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.39739121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708485D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49630 R11 2.53511 0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 -0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 -0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 -0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 -0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 0.00000 0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04863 R43 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 -0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 0.00000 0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 -0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 -0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 -0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A21 1.97901 -0.00000 0.00000 -0.00000 -0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 2.10671 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13724 D97 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00001 0.00001 3.12876 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D103 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.832603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606932 5.318230 7.278308 2 9 0 -1.117593 7.949375 3.830135 3 9 0 3.886692 9.618550 3.858096 4 8 0 3.104118 5.630758 4.900753 5 1 0 3.259487 5.388349 3.966169 6 7 0 5.281211 7.428726 0.957454 7 7 0 4.376769 6.028913 2.470942 8 7 0 4.959871 7.077851 3.090235 9 7 0 2.045564 7.545509 8.477222 10 7 0 -0.362210 9.394179 15.463635 11 6 0 4.592386 6.286042 1.193293 12 6 0 5.490410 7.901360 2.173696 13 6 0 4.932951 7.176707 4.541244 14 6 0 3.528713 6.933759 5.059548 15 6 0 2.414526 8.012822 4.918608 16 6 0 1.056049 7.523320 4.579280 17 6 0 0.112348 8.380436 4.146506 18 6 0 0.347020 9.811565 4.260791 19 6 0 1.636158 10.187589 4.203279 20 6 0 2.660913 9.352316 4.356345 21 6 0 3.059396 7.586249 6.291733 22 6 0 2.276130 6.926734 7.357096 23 6 0 0.976012 5.536077 8.857443 24 6 0 1.308931 6.770006 9.345540 25 6 0 0.949599 7.317665 10.667240 26 6 0 0.334587 6.521082 11.642150 27 6 0 -0.006472 7.050563 12.876437 28 6 0 0.270905 8.394710 13.152863 29 6 0 0.890056 9.199504 12.190624 30 6 0 1.225470 8.659655 10.957969 31 6 0 -0.079797 8.948518 14.432953 32 1 0 4.240039 5.626700 0.413455 33 1 0 6.002658 8.815441 2.436753 34 1 0 0.824423 6.471833 4.695433 35 1 0 -0.476991 10.448588 4.576692 36 1 0 3.686104 8.378472 6.689137 37 1 0 0.399413 4.753486 9.328282 38 1 0 0.125861 5.475467 11.443447 39 1 0 -0.481575 6.430932 13.628484 40 1 0 1.103133 10.239277 12.412084 41 1 0 1.704762 9.273113 10.204439 42 1 0 5.314141 8.155691 4.821056 43 1 0 5.575899 6.399880 4.964148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122095 0.000000 3 F 5.948774 5.275396 0.000000 4 O 2.827014 4.934070 4.195479 0.000000 5 H 3.702178 5.073084 4.277811 0.977931 0.000000 6 N 7.609711 7.033353 3.892780 4.849951 4.159671 7 N 5.593553 5.976921 3.879415 2.771669 1.973409 8 N 5.646098 6.184058 2.862949 2.969154 2.552055 9 N 2.567209 5.635964 5.387353 4.192606 5.145537 10 N 9.353633 11.747186 12.360908 11.736833 12.702563 11 C 6.846679 6.505649 4.324903 4.048407 3.204889 12 C 6.914552 6.812620 2.890995 4.276314 3.808569 13 C 4.691254 6.140991 2.742981 2.421537 2.515834 14 C 3.350533 4.912341 2.963062 1.379605 1.912133 15 C 3.671678 3.696575 2.422875 2.479937 2.917011 16 C 3.528547 2.338260 3.594807 2.807084 3.128761 17 C 4.628074 1.341141 3.982685 4.132832 4.346215 18 C 5.557234 2.407968 3.567730 5.048791 5.304159 19 C 5.759107 3.568191 2.346883 4.837984 5.071895 20 C 5.091423 4.064757 1.349691 3.787189 4.027848 21 C 2.868256 4.861950 3.276775 2.400161 3.206095 22 C 1.743937 5.000260 4.699233 2.898058 3.851234 23 C 1.714405 5.956594 7.080404 4.493684 5.400060 24 C 2.543601 6.139921 6.698590 4.927141 5.886534 25 C 3.989322 7.170659 7.764344 6.382789 7.345897 26 C 4.702002 8.073191 9.099629 7.342303 8.292093 27 C 6.078083 9.158494 10.152918 8.677739 9.634434 28 C 6.764621 9.436075 10.048104 9.152260 10.117568 29 C 6.301512 8.688570 8.864900 8.413100 9.369139 30 C 4.985031 7.536607 7.642629 7.028044 7.982727 31 C 8.198353 10.700236 11.314132 10.583369 11.548991 32 H 7.358982 6.765555 5.284437 4.628841 3.693246 33 H 7.415763 7.306816 2.672547 4.961354 4.648554 34 H 2.935024 2.589072 4.469950 2.438560 2.763205 35 H 6.161334 2.685849 4.499675 6.011726 6.319812 36 H 3.746353 5.606561 3.097229 3.329709 4.066620 37 H 2.445288 6.537938 8.108817 5.261944 6.110265 38 H 4.423424 8.101167 9.425844 7.190339 8.107829 39 H 6.776777 9.935685 11.167057 9.469465 10.413590 40 H 7.129247 9.155606 9.016885 9.036730 9.975713 41 H 4.920661 7.095753 6.719837 6.584378 7.511629 42 H 5.275668 6.510890 2.259393 3.356463 3.551143 43 H 4.719957 6.963458 3.799554 2.589454 2.717521 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350482 0.000000 9 N 8.187182 6.618910 6.142599 0.000000 10 N 15.688865 14.233517 13.667149 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818451 15.422425 12 C 1.321511 2.198775 1.341523 7.192220 14.598087 13 C 3.609480 2.431649 1.454621 4.895400 12.339147 14 C 4.488141 2.870335 2.438682 3.775508 11.377081 15 C 4.924407 3.711786 3.270458 3.608081 10.991634 16 C 5.565839 4.207793 4.201848 4.021639 11.134664 17 C 6.147596 5.149995 5.129416 4.815551 11.372348 18 C 6.398139 5.809551 5.488332 5.079208 11.233029 19 C 5.606524 5.273189 4.685767 5.041309 11.463795 20 C 4.703043 4.188545 3.472957 4.541457 11.511426 21 C 5.780640 4.331190 3.757640 2.409539 9.954888 22 C 7.087871 5.393817 5.042956 1.300279 8.874971 23 C 9.193839 7.252270 7.176969 2.307883 7.766438 24 C 9.304456 7.564453 7.249343 1.377683 6.863678 25 C 10.632739 8.976953 8.576177 2.459519 5.388706 26 C 11.809133 10.034565 9.738505 3.740810 4.831559 27 C 13.044720 11.337146 10.974290 4.879438 3.508943 28 C 13.219844 11.685827 11.179312 5.072690 2.596043 29 C 12.190242 10.801946 10.192246 4.226140 3.509796 30 C 10.861607 9.427678 8.851502 2.840419 4.833351 31 C 14.582154 13.094837 12.552087 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574490 16.182784 33 H 2.152159 3.226363 2.129240 7.332024 14.510208 34 H 5.895005 4.214700 4.477259 4.116540 11.220624 35 H 7.441460 6.893961 6.567412 5.477709 10.938487 36 H 6.024830 4.877562 4.033137 2.565628 9.716600 37 H 10.052841 8.029271 8.069305 3.351046 7.730372 38 H 11.846894 9.943961 9.783222 4.094976 5.635284 39 H 13.955654 12.176037 11.877817 5.845017 3.487529 40 H 12.512556 11.281407 10.571940 4.860833 3.489038 41 H 10.084615 8.801785 8.125688 2.466584 5.652095 42 H 3.931537 3.305281 2.069538 4.942010 12.125152 43 H 4.147163 2.791344 2.085830 5.110520 12.428443 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481098 2.537945 0.000000 14 C 4.061880 3.621139 1.516426 0.000000 15 C 4.647882 4.124078 2.680290 1.557451 0.000000 16 C 5.049896 5.058982 3.892551 2.586949 1.483312 17 C 5.760094 5.748481 4.984274 3.820742 2.455871 18 C 6.313635 5.870204 5.296404 4.363823 2.818294 19 C 5.746422 4.919482 4.477552 3.860359 2.418091 20 C 4.810147 3.856848 3.151129 2.664017 1.473462 21 C 5.480391 4.792426 2.596564 1.471149 1.575847 22 C 6.615738 6.176498 3.879460 2.616819 2.673007 23 C 8.507632 8.405167 6.081004 4.784747 4.870114 24 C 8.801957 8.378549 6.031600 4.829490 4.729130 25 C 10.202442 9.648832 7.308543 6.184289 5.972942 26 C 11.285509 10.869190 8.485144 7.328259 7.194265 27 C 12.578944 12.061850 9.689647 8.579914 8.373423 28 C 12.890035 12.166706 9.868039 8.845871 8.517272 29 C 11.963979 11.098976 8.885366 7.934000 7.524257 30 C 10.598069 9.794293 7.557706 6.563156 6.189195 31 C 14.290090 13.506040 11.229999 10.244087 9.880280 32 H 1.080290 3.136232 4.463327 4.878583 5.415023 33 H 3.151653 1.080343 2.873778 4.066962 4.436044 34 H 5.147528 5.493099 4.171406 2.767516 2.225507 35 H 7.380566 6.919005 6.322495 5.350966 3.796148 36 H 5.950119 4.885935 2.759042 2.183467 2.210291 37 H 9.279429 9.328208 7.024295 5.724352 5.842019 38 H 11.210376 10.981422 8.581535 7.379714 7.365439 39 H 13.431309 13.001498 10.604302 9.474276 9.314061 40 H 12.396137 11.381504 9.273455 8.418412 7.926477 41 H 9.922788 8.983633 6.847474 5.938794 5.480156 42 H 4.144536 2.665384 1.087203 2.176637 2.904771 43 H 3.898667 3.169917 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636257 3.730660 4.053855 3.626874 2.650190 22 C 3.092050 4.135588 4.650895 4.581408 3.877630 23 C 4.717861 5.570388 6.309091 6.613138 6.136974 24 C 4.832046 5.572724 6.002586 6.183026 5.778257 25 C 6.092363 6.659614 6.901104 7.105676 6.848051 26 C 7.170015 7.726012 8.081577 8.394889 8.155405 27 C 8.378261 8.831442 9.054139 9.368182 9.219814 28 C 8.653444 9.007764 9.004566 9.228943 9.165582 29 C 7.795492 8.123026 7.971936 8.082739 8.033382 30 C 6.481329 6.907462 6.852062 6.937513 6.791297 31 C 10.020788 10.303914 10.217627 10.446340 10.450482 32 H 5.575756 6.209393 6.889897 6.476470 5.649799 33 H 5.543368 6.148840 6.025414 4.906091 3.891057 34 H 1.082944 2.109771 3.401564 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478501 4.385968 4.370367 3.695224 2.727877 37 H 5.536802 6.331507 7.160054 7.571306 7.140293 38 H 7.223277 7.853940 8.392926 8.769557 8.466609 39 H 9.243684 9.698517 9.993444 10.364929 10.216765 40 H 8.290443 8.529755 8.197452 8.226255 8.252776 41 H 5.926636 6.327022 6.120485 6.070823 5.926272 42 H 4.311576 5.250159 5.265748 4.247095 2.947454 43 H 4.673252 5.868690 6.282951 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423897 0.000000 24 C 3.613326 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098043 4.721846 3.022623 2.507134 1.401154 27 C 7.283188 5.974004 4.405820 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488879 5.518123 4.953603 3.764628 2.421893 30 C 5.127304 4.131972 3.772423 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307765 7.332201 9.053343 9.469989 10.900755 33 H 5.003456 6.454765 8.789007 8.599199 9.773313 34 H 2.963984 3.065753 4.268600 4.684779 6.032710 35 H 4.862138 5.264388 6.675987 6.281991 6.995186 36 H 1.085500 2.131136 4.486129 3.910830 4.943590 37 H 4.931601 3.482908 1.080095 2.212210 2.944576 38 H 6.292947 4.840258 2.722838 2.734355 2.162113 39 H 8.228071 6.868848 5.068349 4.654513 3.406394 40 H 6.951562 6.156441 5.896755 4.634855 3.406445 41 H 4.470997 3.733539 4.038676 2.675805 2.146680 42 H 2.751550 4.143832 6.478747 6.199419 7.343663 43 H 3.082651 4.110018 6.087927 6.127039 7.400692 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922082 13.243343 13.627488 12.754961 11.378629 33 H 11.051264 12.174211 12.159976 11.019265 9.770205 34 H 6.964140 8.243430 8.690913 7.976365 6.645808 35 H 8.124325 8.980742 8.850338 7.835879 6.842467 36 H 6.262180 7.326741 7.310513 6.225619 4.935252 37 H 2.912487 4.246258 5.282277 5.310444 4.312355 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150493 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602048 9.716964 9.742196 8.658672 7.391408 43 H 8.490097 9.705182 9.958783 9.056322 7.743301 31 32 33 34 35 31 C 0.000000 32 H 15.041335 0.000000 33 H 13.450753 4.167569 0.000000 34 H 10.088156 5.542203 6.116228 0.000000 35 H 9.977668 7.926759 7.016578 4.185971 0.000000 36 H 8.629811 6.874829 4.862112 3.974840 5.106777 37 H 6.624621 9.746130 9.766730 4.959501 7.468593 38 H 4.587104 11.773277 11.261114 6.856853 8.499864 39 H 2.673357 14.056223 13.152414 9.028107 9.903359 40 H 2.673816 13.231898 11.204458 8.591741 7.995873 41 H 4.601124 10.751154 8.889224 6.242701 6.149254 42 H 11.050416 5.193884 2.567922 4.796741 6.233322 43 H 11.319926 4.805323 3.522043 4.759612 7.292437 36 37 38 39 40 36 H 0.000000 37 H 5.559492 0.000000 38 H 6.611069 2.251668 0.000000 39 H 8.325683 4.699117 2.460951 0.000000 40 H 6.548775 6.332374 4.958548 4.300514 0.000000 41 H 4.133212 4.785249 4.295367 4.958039 2.483773 42 H 2.487943 7.486297 8.829378 10.683441 8.927352 43 H 3.234461 6.967947 8.516969 10.571881 9.498334 41 42 43 41 H 0.000000 42 H 6.577010 0.000000 43 H 7.120521 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267991 0.0637222 0.0618063 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5513035205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000084 -0.000049 0.000034 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2015 1879. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3361. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2005 764. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000306 -0.000000349 -0.000000884 2 9 -0.000000359 0.000000595 0.000000364 3 9 -0.000000587 0.000001422 0.000000630 4 8 0.000000223 0.000001066 -0.000000899 5 1 0.000000128 0.000001272 -0.000000814 6 7 -0.000000533 0.000002931 -0.000000407 7 7 -0.000000139 0.000001920 -0.000000868 8 7 -0.000000156 0.000001942 -0.000000338 9 7 0.000000106 -0.000000618 0.000000027 10 7 0.000000484 -0.000003622 0.000000910 11 6 -0.000000150 0.000002458 -0.000000434 12 6 -0.000000518 0.000002191 -0.000000305 13 6 -0.000000348 0.000001379 -0.000000456 14 6 -0.000000034 0.000000630 -0.000000404 15 6 -0.000000136 0.000000979 0.000000364 16 6 -0.000000338 0.000000771 0.000000106 17 6 -0.000000285 0.000000504 0.000000582 18 6 -0.000000464 0.000000872 0.000000892 19 6 -0.000000659 0.000000974 0.000000936 20 6 -0.000000566 0.000001013 0.000000745 21 6 -0.000000039 0.000000356 -0.000000372 22 6 0.000000004 -0.000000157 -0.000000081 23 6 0.000000534 -0.000000794 -0.000000895 24 6 0.000000414 -0.000000996 -0.000000181 25 6 0.000000317 -0.000001516 0.000000005 26 6 0.000000655 -0.000002055 -0.000000416 27 6 0.000000538 -0.000002424 0.000000119 28 6 0.000000412 -0.000002728 0.000000358 29 6 0.000000179 -0.000002149 0.000000796 30 6 0.000000094 -0.000001885 0.000000387 31 6 0.000000364 -0.000003200 0.000000825 32 1 -0.000000208 0.000002770 -0.000000920 33 1 -0.000000579 0.000002327 0.000000181 34 1 -0.000000006 0.000000612 -0.000000310 35 1 -0.000000676 0.000000437 0.000001282 36 1 -0.000000078 0.000000293 0.000000221 37 1 0.000000670 -0.000001177 -0.000000900 38 1 0.000000760 -0.000002041 -0.000000615 39 1 0.000000769 -0.000002931 -0.000000201 40 1 0.000000051 -0.000002281 0.000001110 41 1 0.000000052 -0.000001318 0.000000629 42 1 -0.000000315 0.000001323 -0.000000032 43 1 0.000000113 0.000001205 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000076 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -3.23D-11 DEPred=-2.83D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.06170189D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22394 0.77606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 -0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 -0.00000 -0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 -0.00000 -0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49630 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 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-0.00000 -0.00000 -0.00000 -0.00104 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.162355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606856 5.318263 7.278283 2 9 0 -1.117591 7.949371 3.830053 3 9 0 3.886692 9.618554 3.858098 4 8 0 3.104100 5.630767 4.900757 5 1 0 3.259491 5.388349 3.966179 6 7 0 5.281250 7.428707 0.957481 7 7 0 4.376809 6.028892 2.470968 8 7 0 4.959883 7.077847 3.090260 9 7 0 2.045538 7.545520 8.477220 10 7 0 -0.362110 9.394135 15.463691 11 6 0 4.592442 6.286013 1.193320 12 6 0 5.490422 7.901356 2.173721 13 6 0 4.932939 7.176715 4.541267 14 6 0 3.528693 6.933769 5.059552 15 6 0 2.414507 8.012832 4.918593 16 6 0 1.056037 7.523327 4.579246 17 6 0 0.112343 8.380437 4.146444 18 6 0 0.347011 9.811568 4.260719 19 6 0 1.636150 10.187593 4.203229 20 6 0 2.660903 9.352322 4.356324 21 6 0 3.059360 7.586265 6.291726 22 6 0 2.276086 6.926753 7.357086 23 6 0 0.975949 5.536105 8.857424 24 6 0 1.308897 6.770020 9.345535 25 6 0 0.949588 7.317669 10.667246 26 6 0 0.334615 6.521071 11.642167 27 6 0 -0.006419 7.050542 12.876466 28 6 0 0.270946 8.394691 13.152892 29 6 0 0.890061 9.199499 12.190641 30 6 0 1.225448 8.659661 10.957974 31 6 0 -0.079724 8.948485 14.432997 32 1 0 4.240120 5.626657 0.413483 33 1 0 6.002650 8.815448 2.436779 34 1 0 0.824408 6.471841 4.695401 35 1 0 -0.477008 10.448593 4.576595 36 1 0 3.686065 8.378488 6.689136 37 1 0 0.399335 4.753521 9.328258 38 1 0 0.125903 5.475454 11.443466 39 1 0 -0.481492 6.430899 13.628524 40 1 0 1.103130 10.239273 12.412101 41 1 0 1.704713 9.273129 10.204435 42 1 0 5.314121 8.155703 4.821078 43 1 0 5.575882 6.399893 4.964187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122073 0.000000 3 F 5.948767 5.275396 0.000000 4 O 2.827018 4.934066 4.195478 0.000000 5 H 3.702182 5.073087 4.277814 0.977930 0.000000 6 N 7.609710 7.033344 3.892789 4.849948 4.159668 7 N 5.593560 5.976937 3.879435 2.771672 1.973411 8 N 5.646102 6.184055 2.862954 2.969153 2.552052 9 N 2.567210 5.636013 5.387356 4.192604 5.145538 10 N 9.353633 11.747324 12.360926 11.736828 12.702563 11 C 6.846681 6.505659 4.324922 4.048407 3.204888 12 C 6.914550 6.812604 2.890993 4.276311 3.808565 13 C 4.691261 6.140988 2.742978 2.421537 2.515831 14 C 3.350535 4.912339 2.963061 1.379605 1.912134 15 C 3.671668 3.696575 2.422874 2.479938 2.917019 16 C 3.528529 2.338260 3.594807 2.807083 3.128768 17 C 4.628055 1.341141 3.982685 4.132830 4.346219 18 C 5.557220 2.407968 3.567729 5.048790 5.304164 19 C 5.759096 3.568191 2.346883 4.837984 5.071900 20 C 5.091413 4.064757 1.349692 3.787189 4.027853 21 C 2.868256 4.861954 3.276771 2.400161 3.206097 22 C 1.743937 5.000275 4.699230 2.898058 3.851236 23 C 1.714405 5.956612 7.080401 4.493685 5.400062 24 C 2.543601 6.139972 6.698592 4.927140 5.886535 25 C 3.989322 7.170738 7.764351 6.382786 7.345898 26 C 4.702002 8.073294 9.099637 7.342296 8.292090 27 C 6.078083 9.158613 10.152929 8.677732 9.634431 28 C 6.764621 9.436190 10.048118 9.152256 10.117568 29 C 6.301511 8.688666 8.864913 8.413099 9.369143 30 C 4.985031 7.536684 7.642639 7.028045 7.982732 31 C 8.198353 10.700365 11.314148 10.583364 11.548991 32 H 7.358985 6.765576 5.284461 4.628842 3.693247 33 H 7.415759 7.306787 2.672528 4.961348 4.648548 34 H 2.935003 2.589070 4.469951 2.438559 2.763213 35 H 6.161322 2.685849 4.499675 6.011727 6.319818 36 H 3.746355 5.606568 3.097224 3.329708 4.066619 37 H 2.445288 6.537949 8.108813 5.261946 6.110269 38 H 4.423423 8.101272 9.425849 7.190328 8.107822 39 H 6.776777 9.935814 11.167068 9.469456 10.413586 40 H 7.129247 9.155698 9.016900 9.036731 9.975718 41 H 4.920660 7.095807 6.719847 6.584382 7.511636 42 H 5.275674 6.510885 2.259385 3.356463 3.551141 43 H 4.719971 6.963456 3.799550 2.589456 2.717519 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350482 0.000000 9 N 8.187182 6.618916 6.142594 0.000000 10 N 15.688867 14.233519 13.667136 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818458 15.422435 12 C 1.321511 2.198775 1.341523 7.192214 14.598076 13 C 3.609480 2.431648 1.454621 4.895388 12.339118 14 C 4.488140 2.870342 2.438682 3.775506 11.377077 15 C 4.924411 3.711807 3.270464 3.608095 10.991665 16 C 5.565839 4.207814 4.201850 4.021668 11.134730 17 C 6.147591 5.150014 5.129416 4.815595 11.372457 18 C 6.398134 5.809571 5.488332 5.079257 11.233152 19 C 5.606522 5.273209 4.685768 5.041344 11.463883 20 C 4.703047 4.188566 3.472962 4.541475 11.511471 21 C 5.780640 4.331198 3.757641 2.409539 9.954888 22 C 7.087871 5.393824 5.042955 1.300279 8.874970 23 C 9.193838 7.252276 7.176969 2.307883 7.766438 24 C 9.304456 7.564457 7.249339 1.377683 6.863678 25 C 10.632740 8.976956 8.576170 2.459519 5.388706 26 C 11.809129 10.034563 9.738491 3.740808 4.831560 27 C 13.044718 11.337144 10.974276 4.879436 3.508943 28 C 13.219846 11.685830 11.179301 5.072690 2.596043 29 C 12.190248 10.801954 10.192242 4.226141 3.509796 30 C 10.861613 9.427687 8.851500 2.840422 4.833351 31 C 14.582157 13.094840 12.552076 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574501 16.182805 33 H 2.152160 3.226364 2.129239 7.332011 14.510186 34 H 5.895005 4.214719 4.477262 4.116564 11.220681 35 H 7.441454 6.893980 6.567412 5.477768 10.938644 36 H 6.024829 4.877567 4.033136 2.565620 9.716588 37 H 10.052841 8.029277 8.069306 3.351046 7.730371 38 H 11.846885 9.943953 9.783203 4.094971 5.635285 39 H 13.955649 12.176031 11.877799 5.845014 3.487529 40 H 12.512566 11.281419 10.571939 4.860836 3.489038 41 H 10.084625 8.801799 8.125692 2.466589 5.652095 42 H 3.931537 3.305282 2.069538 4.941997 12.125120 43 H 4.147163 2.791336 2.085828 5.110498 12.428387 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061883 3.621136 1.516426 0.000000 15 C 4.647899 4.124075 2.680291 1.557452 0.000000 16 C 5.049911 5.058975 3.892551 2.586949 1.483312 17 C 5.760107 5.748468 4.984272 3.820741 2.455872 18 C 6.313648 5.870191 5.296403 4.363824 2.818295 19 C 5.746437 4.919471 4.477552 3.860360 2.418092 20 C 4.810165 3.856842 3.151129 2.664018 1.473462 21 C 5.480396 4.792422 2.596562 1.471149 1.575846 22 C 6.615744 6.176494 3.879457 2.616818 2.673009 23 C 8.507636 8.405163 6.081002 4.784747 4.870115 24 C 8.801962 8.378543 6.031589 4.829489 4.729141 25 C 10.202449 9.648825 7.308526 6.184286 5.972960 26 C 11.285511 10.869177 8.485118 7.328252 7.194286 27 C 12.578948 12.061836 9.689619 8.579907 8.373448 28 C 12.890044 12.166697 9.868015 8.845868 8.517298 29 C 11.963992 11.098972 8.885350 7.934000 7.524281 30 C 10.598081 9.794290 7.557694 6.563157 6.189214 31 C 14.290099 13.506030 11.229972 10.244083 9.880310 32 H 1.080290 3.136232 4.463326 4.878588 5.415044 33 H 3.151653 1.080343 2.873778 4.066954 4.436030 34 H 5.147542 5.493093 4.171406 2.767515 2.225507 35 H 7.380579 6.918991 6.322496 5.350970 3.796150 36 H 5.950123 4.885932 2.759038 2.183466 2.210291 37 H 9.279434 9.328206 7.024294 5.724353 5.842018 38 H 11.210373 10.981404 8.581505 7.379703 7.365458 39 H 13.431310 13.001481 10.604270 9.474267 9.314087 40 H 12.396153 11.381503 9.273442 8.418415 7.926501 41 H 9.922803 8.983636 6.847471 5.938799 5.480172 42 H 4.144537 2.665384 1.087203 2.176636 2.904768 43 H 3.898662 3.169921 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730664 4.053863 3.626880 2.650190 22 C 3.092057 4.135602 4.650911 4.581420 3.877633 23 C 4.717868 5.570402 6.309108 6.613149 6.136977 24 C 4.832072 5.572767 6.002632 6.183058 5.778272 25 C 6.092403 6.659678 6.901175 7.105726 6.848076 26 C 7.170064 7.726093 8.081665 8.394949 8.155434 27 C 8.378318 8.831535 9.054241 9.368253 9.219849 28 C 8.653500 9.007856 9.004670 9.229017 9.165619 29 C 7.795540 8.123104 7.972026 8.082805 8.033416 30 C 6.481368 6.907526 6.852136 6.937566 6.791325 31 C 10.020850 10.304016 10.217742 10.446423 10.450524 32 H 5.575780 6.209415 6.889920 6.476494 5.649823 33 H 5.543350 6.148813 6.025385 4.906063 3.891036 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478503 4.385975 4.370379 3.695233 2.727879 37 H 5.536804 6.331515 7.160065 7.571312 7.140293 38 H 7.223327 7.854021 8.393011 8.769614 8.466635 39 H 9.243745 9.698617 9.993554 10.365005 10.216802 40 H 8.290489 8.529832 8.197542 8.226322 8.252811 41 H 5.926663 6.327068 6.120542 6.070866 5.926295 42 H 4.311573 5.250155 5.265745 4.247091 2.947450 43 H 4.673252 5.868689 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098039 4.721844 3.022625 2.507134 1.401154 27 C 7.283186 5.974003 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488881 5.518125 4.953602 3.764628 2.421893 30 C 5.127307 4.131973 3.772421 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307773 7.332209 9.053350 9.469999 10.900769 33 H 5.003446 6.454756 8.788999 8.599186 9.773298 34 H 2.963984 3.065759 4.268606 4.684803 6.032745 35 H 4.862149 5.264410 6.676011 6.282049 6.995276 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292941 4.840254 2.722842 2.734354 2.162113 39 H 8.228067 6.868846 5.068351 4.654513 3.406394 40 H 6.951567 6.156443 5.896753 4.634855 3.406445 41 H 4.471003 3.733543 4.038673 2.675805 2.146679 42 H 2.751548 4.143828 6.478743 6.199407 7.343645 43 H 3.082649 4.110012 6.087923 6.127019 7.400661 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922092 13.243356 13.627505 12.754981 11.378648 33 H 11.051243 12.174189 12.159957 11.019251 9.770194 34 H 6.964185 8.243481 8.690962 7.976406 6.645841 35 H 8.124436 8.980872 8.850470 7.835994 6.842560 36 H 6.262167 7.326727 7.310503 6.225613 4.935248 37 H 2.912490 4.246260 5.282275 5.310440 4.312351 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602020 9.716934 9.742169 8.658654 7.391394 43 H 8.490052 9.705132 9.958738 9.056288 7.743275 31 32 33 34 35 31 C 0.000000 32 H 15.041355 0.000000 33 H 13.450733 4.167568 0.000000 34 H 10.088210 5.542224 6.116213 0.000000 35 H 9.977816 7.926781 7.016548 4.185971 0.000000 36 H 8.629800 6.874836 4.862103 3.974841 5.106793 37 H 6.624620 9.746137 9.766723 4.959503 7.468609 38 H 4.587105 11.773281 11.261089 6.856899 8.499972 39 H 2.673357 14.056234 13.152389 9.028163 9.903499 40 H 2.673816 13.231922 11.204447 8.591780 7.995987 41 H 4.601124 10.751175 8.889219 6.242723 6.149325 42 H 11.050387 5.193885 2.567921 4.796739 6.233321 43 H 11.319874 4.805316 3.522050 4.759614 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611052 2.251678 0.000000 39 H 8.325667 4.699121 2.460952 0.000000 40 H 6.548772 6.332369 4.958548 4.300514 0.000000 41 H 4.133215 4.785243 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829346 10.683407 8.927337 43 H 3.234454 6.967947 8.516919 10.571824 9.498304 41 42 43 41 H 0.000000 42 H 6.577005 0.000000 43 H 7.120507 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267968 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5495611936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000075 0.000045 -0.000031 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2237 2146. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000000227 -0.000000782 2 9 -0.000000386 0.000000611 0.000000379 3 9 -0.000000568 0.000001448 0.000000634 4 8 0.000000064 0.000000962 -0.000000779 5 1 0.000000143 0.000001220 -0.000000985 6 7 -0.000000541 0.000002643 -0.000000162 7 7 -0.000000184 0.000002051 -0.000000843 8 7 -0.000000052 0.000001929 -0.000000322 9 7 0.000000106 -0.000000666 -0.000000015 10 7 0.000000388 -0.000003627 0.000000838 11 6 -0.000000231 0.000002450 -0.000000839 12 6 -0.000000531 0.000002428 -0.000000192 13 6 -0.000000154 0.000001320 -0.000000373 14 6 -0.000000047 0.000001043 -0.000000359 15 6 -0.000000323 0.000000705 0.000000043 16 6 -0.000000158 0.000000708 0.000000097 17 6 -0.000000261 0.000000740 0.000000517 18 6 -0.000000549 0.000000625 0.000000960 19 6 -0.000000637 0.000000954 0.000001016 20 6 -0.000000524 0.000001066 0.000000654 21 6 -0.000000015 0.000000353 -0.000000040 22 6 0.000000108 -0.000000101 -0.000000268 23 6 0.000000433 -0.000000868 -0.000000654 24 6 0.000000366 -0.000001037 -0.000000208 25 6 0.000000359 -0.000001617 -0.000000003 26 6 0.000000593 -0.000002026 -0.000000283 27 6 0.000000584 -0.000002665 -0.000000078 28 6 0.000000395 -0.000002668 0.000000447 29 6 0.000000234 -0.000002191 0.000000650 30 6 0.000000161 -0.000001731 0.000000452 31 6 0.000000456 -0.000003129 0.000000861 32 1 -0.000000244 0.000002777 -0.000000928 33 1 -0.000000585 0.000002290 0.000000134 34 1 -0.000000009 0.000000612 -0.000000302 35 1 -0.000000670 0.000000481 0.000001303 36 1 -0.000000132 0.000000321 0.000000160 37 1 0.000000644 -0.000001206 -0.000000911 38 1 0.000000709 -0.000002043 -0.000000626 39 1 0.000000732 -0.000002951 -0.000000196 40 1 0.000000047 -0.000002213 0.000001104 41 1 0.000000019 -0.000001312 0.000000683 42 1 -0.000000237 0.000001286 -0.000000058 43 1 0.000000014 0.000001254 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000032 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -6.82D-12 DEPred=-5.16D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.43071280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93667 0.06333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 -0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 -0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 -0.00000 0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 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0.00000 -0.00104 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.412731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606860 5.318262 7.278286 2 9 0 -1.117587 7.949363 3.830042 3 9 0 3.886694 9.618559 3.858110 4 8 0 3.104101 5.630768 4.900758 5 1 0 3.259496 5.388348 3.966181 6 7 0 5.281237 7.428713 0.957480 7 7 0 4.376814 6.028890 2.470970 8 7 0 4.959882 7.077849 3.090260 9 7 0 2.045539 7.545521 8.477221 10 7 0 -0.362114 9.394137 15.463691 11 6 0 4.592440 6.286013 1.193321 12 6 0 5.490409 7.901364 2.173720 13 6 0 4.932940 7.176716 4.541267 14 6 0 3.528695 6.933770 5.059553 15 6 0 2.414507 8.012833 4.918594 16 6 0 1.056039 7.523325 4.579245 17 6 0 0.112346 8.380432 4.146436 18 6 0 0.347011 9.811564 4.260708 19 6 0 1.636149 10.187592 4.203224 20 6 0 2.660902 9.352323 4.356326 21 6 0 3.059361 7.586266 6.291728 22 6 0 2.276088 6.926753 7.357087 23 6 0 0.975951 5.536105 8.857426 24 6 0 1.308898 6.770020 9.345536 25 6 0 0.949590 7.317668 10.667247 26 6 0 0.334604 6.521075 11.642163 27 6 0 -0.006430 7.050545 12.876462 28 6 0 0.270948 8.394691 13.152894 29 6 0 0.890074 9.199495 12.190648 30 6 0 1.225462 8.659657 10.957980 31 6 0 -0.079724 8.948486 14.432998 32 1 0 4.240120 5.626654 0.413486 33 1 0 6.002629 8.815461 2.436775 34 1 0 0.824411 6.471839 4.695403 35 1 0 -0.477012 10.448588 4.576578 36 1 0 3.686065 8.378489 6.689137 37 1 0 0.399340 4.753519 9.328260 38 1 0 0.125881 5.475460 11.443458 39 1 0 -0.481513 6.430905 13.628516 40 1 0 1.103153 10.239266 12.412112 41 1 0 1.704736 9.273122 10.204444 42 1 0 5.314124 8.155703 4.821079 43 1 0 5.575883 6.399892 4.964186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122078 0.000000 3 F 5.948764 5.275399 0.000000 4 O 2.827018 4.934062 4.195479 0.000000 5 H 3.702182 5.073084 4.277819 0.977930 0.000000 6 N 7.609706 7.033323 3.892792 4.849944 4.159664 7 N 5.593560 5.976934 3.879446 2.771672 1.973410 8 N 5.646101 6.184047 2.862959 2.969152 2.552050 9 N 2.567209 5.636021 5.387349 4.192603 5.145538 10 N 9.353634 11.747336 12.360916 11.736828 12.702563 11 C 6.846680 6.505647 4.324932 4.048405 3.204886 12 C 6.914547 6.812585 2.890991 4.276307 3.808561 13 C 4.691260 6.140985 2.742978 2.421536 2.515829 14 C 3.350535 4.912337 2.963059 1.379605 1.912134 15 C 3.671668 3.696574 2.422874 2.479938 2.917022 16 C 3.528530 2.338260 3.594809 2.807081 3.128769 17 C 4.628060 1.341141 3.982687 4.132826 4.346218 18 C 5.557225 2.407968 3.567730 5.048788 5.304164 19 C 5.759100 3.568192 2.346883 4.837983 5.071902 20 C 5.091414 4.064757 1.349692 3.787189 4.027856 21 C 2.868256 4.861957 3.276766 2.400160 3.206097 22 C 1.743937 5.000280 4.699225 2.898058 3.851237 23 C 1.714405 5.956618 7.080396 4.493685 5.400063 24 C 2.543601 6.139980 6.698586 4.927139 5.886536 25 C 3.989322 7.170748 7.764343 6.382785 7.345898 26 C 4.702002 8.073296 9.099629 7.342296 8.292091 27 C 6.078083 9.158617 10.152921 8.677732 9.634432 28 C 6.764621 9.436202 10.048109 9.152255 10.117569 29 C 6.301512 8.688686 8.864904 8.413098 9.369143 30 C 4.985031 7.536703 7.642631 7.028043 7.982732 31 C 8.198353 10.700377 11.314138 10.583364 11.548992 32 H 7.358984 6.765564 5.284473 4.628841 3.693245 33 H 7.415754 7.306764 2.672516 4.961345 4.648544 34 H 2.935004 2.589070 4.469953 2.438556 2.763215 35 H 6.161330 2.685848 4.499675 6.011726 6.319818 36 H 3.746355 5.606572 3.097215 3.329708 4.066619 37 H 2.445288 6.537957 8.108810 5.261946 6.110269 38 H 4.423423 8.101266 9.425842 7.190330 8.107823 39 H 6.776777 9.935814 11.167059 9.469457 10.413587 40 H 7.129247 9.155723 9.016891 9.036730 9.975718 41 H 4.920661 7.095833 6.719839 6.584380 7.511636 42 H 5.275674 6.510885 2.259383 3.356463 3.551140 43 H 4.719970 6.963453 3.799549 2.589455 2.717513 6 7 8 9 10 6 N 0.000000 7 N 2.251252 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187179 6.618917 6.142594 0.000000 10 N 15.688864 14.233521 13.667136 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818457 15.422435 12 C 1.321511 2.198775 1.341523 7.192210 14.598072 13 C 3.609480 2.431648 1.454621 4.895389 12.339120 14 C 4.488137 2.870344 2.438682 3.775506 11.377077 15 C 4.924404 3.711811 3.270464 3.608095 10.991664 16 C 5.565827 4.207815 4.201847 4.021669 11.134732 17 C 6.147572 5.150013 5.129409 4.815601 11.372465 18 C 6.398115 5.809570 5.488326 5.079265 11.233162 19 C 5.606508 5.273211 4.685765 5.041349 11.463888 20 C 4.703040 4.188572 3.472962 4.541474 11.511469 21 C 5.780636 4.331200 3.757641 2.409539 9.954888 22 C 7.087867 5.393825 5.042955 1.300279 8.874971 23 C 9.193834 7.252277 7.176968 2.307883 7.766439 24 C 9.304452 7.564459 7.249339 1.377683 6.863679 25 C 10.632736 8.976958 8.576170 2.459519 5.388707 26 C 11.809125 10.034565 9.738493 3.740808 4.831560 27 C 13.044714 11.337146 10.974277 4.879436 3.508943 28 C 13.219842 11.685831 11.179301 5.072689 2.596043 29 C 12.190243 10.801954 10.192240 4.226141 3.509797 30 C 10.861608 9.427688 8.851498 2.840421 4.833351 31 C 14.582153 13.094841 12.552076 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574501 16.182804 33 H 2.152160 3.226364 2.129239 7.332005 14.510181 34 H 5.894995 4.214721 4.477259 4.116563 11.220681 35 H 7.441434 6.893979 6.567407 5.477781 10.938660 36 H 6.024827 4.877569 4.033136 2.565621 9.716588 37 H 10.052837 8.029277 8.069306 3.351046 7.730372 38 H 11.846882 9.943956 9.783206 4.094972 5.635285 39 H 13.955646 12.176034 11.877801 5.845015 3.487529 40 H 12.512561 11.281419 10.571936 4.860835 3.489038 41 H 10.084620 8.801799 8.125689 2.466588 5.652095 42 H 3.931538 3.305282 2.069538 4.941998 12.125122 43 H 4.147165 2.791332 2.085828 5.110500 12.428391 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061883 3.621132 1.516426 0.000000 15 C 4.647898 4.124067 2.680293 1.557453 0.000000 16 C 5.049907 5.058963 3.892549 2.586948 1.483311 17 C 5.760098 5.748450 4.984270 3.820740 2.455871 18 C 6.313640 5.870172 5.296402 4.363824 2.818295 19 C 5.746434 4.919456 4.477553 3.860361 2.418093 20 C 4.810166 3.856833 3.151130 2.664018 1.473462 21 C 5.480396 4.792418 2.596563 1.471149 1.575846 22 C 6.615743 6.176490 3.879457 2.616818 2.673009 23 C 8.507635 8.405159 6.081002 4.784747 4.870115 24 C 8.801961 8.378539 6.031590 4.829489 4.729140 25 C 10.202448 9.648821 7.308527 6.184286 5.972960 26 C 11.285510 10.869174 8.485121 7.328253 7.194284 27 C 12.578947 12.061834 9.689622 8.579908 8.373446 28 C 12.890043 12.166693 9.868016 8.845867 8.517297 29 C 11.963991 11.098967 8.885348 7.933999 7.524282 30 C 10.598080 9.794285 7.557692 6.563155 6.189216 31 C 14.290099 13.506026 11.229973 10.244083 9.880309 32 H 1.080290 3.136232 4.463326 4.878588 5.415046 33 H 3.151653 1.080343 2.873779 4.066949 4.436018 34 H 5.147539 5.493083 4.171404 2.767514 2.225507 35 H 7.380569 6.918973 6.322497 5.350971 3.796151 36 H 5.950123 4.885928 2.759039 2.183465 2.210291 37 H 9.279432 9.328202 7.024294 5.724353 5.842018 38 H 11.210373 10.981403 8.581510 7.379705 7.365454 39 H 13.431309 13.001479 10.604274 9.474269 9.314084 40 H 12.396152 11.381497 9.273439 8.418413 7.926503 41 H 9.922802 8.983628 6.847466 5.938796 5.480175 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898660 3.169925 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636258 3.730666 4.053867 3.626883 2.650190 22 C 3.092059 4.135606 4.650918 4.581424 3.877633 23 C 4.717869 5.570407 6.309115 6.613153 6.136976 24 C 4.832074 5.572773 6.002640 6.183063 5.778271 25 C 6.092405 6.659686 6.901185 7.105731 6.848075 26 C 7.170062 7.726094 8.081668 8.394950 8.155431 27 C 8.378316 8.831538 9.054246 9.368255 9.219846 28 C 8.653502 9.007865 9.004681 9.229023 9.165617 29 C 7.795546 8.123119 7.972044 8.082815 8.033416 30 C 6.481375 6.907541 6.852154 6.937577 6.791326 31 C 10.020852 10.304024 10.217753 10.446429 10.450522 32 H 5.575777 6.209407 6.889912 6.476492 5.649826 33 H 5.543334 6.148791 6.025361 4.906041 3.891020 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331187 36 H 3.478504 4.385978 4.370384 3.695237 2.727878 37 H 5.536806 6.331521 7.160072 7.571317 7.140293 38 H 7.223321 7.854016 8.393009 8.769612 8.466631 39 H 9.243742 9.698616 9.993555 10.365005 10.216798 40 H 8.290498 8.529850 8.197564 8.226335 8.252813 41 H 5.926674 6.327090 6.120567 6.070882 5.926298 42 H 4.311574 5.250156 5.265748 4.247095 2.947453 43 H 4.673250 5.868687 6.282952 5.517901 4.193263 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098040 4.721844 3.022624 2.507134 1.401153 27 C 7.283186 5.974003 4.405821 3.778389 2.421975 28 C 7.450128 6.306092 5.207648 4.267654 2.792664 29 C 6.488880 5.518124 4.953602 3.764628 2.421892 30 C 5.127306 4.131973 3.772422 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307773 7.332209 9.053349 9.469999 10.900768 33 H 5.003440 6.454750 8.788994 8.599181 9.773293 34 H 2.963983 3.065758 4.268605 4.684802 6.032745 35 H 4.862156 5.264419 6.676020 6.282061 6.995291 36 H 1.085500 2.131134 4.486128 3.910825 4.943582 37 H 4.931601 3.482908 1.080095 2.212210 2.944575 38 H 6.292943 4.840255 2.722841 2.734354 2.162113 39 H 8.228068 6.868846 5.068351 4.654513 3.406394 40 H 6.951565 6.156443 5.896753 4.634855 3.406445 41 H 4.471001 3.733542 4.038674 2.675805 2.146679 42 H 2.751549 4.143829 6.478744 6.199408 7.343646 43 H 3.082650 4.110013 6.087923 6.127020 7.400662 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922091 13.243355 13.627505 12.754981 11.378648 33 H 11.051239 12.174186 12.159952 11.019243 9.770186 34 H 6.964181 8.243478 8.690962 7.976409 6.645845 35 H 8.124443 8.980881 8.850488 7.836020 6.842586 36 H 6.262169 7.326729 7.310503 6.225611 4.935246 37 H 2.912489 4.246259 5.282276 5.310441 4.312352 38 H 1.084601 2.133518 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602024 9.716938 9.742170 8.658652 7.391393 43 H 8.490057 9.705137 9.958739 9.056286 7.743272 31 32 33 34 35 31 C 0.000000 32 H 15.041354 0.000000 33 H 13.450728 4.167569 0.000000 34 H 10.088210 5.542222 6.116200 0.000000 35 H 9.977833 7.926773 7.016524 4.185971 0.000000 36 H 8.629800 6.874836 4.862097 3.974840 5.106802 37 H 6.624620 9.746136 9.766718 4.959503 7.468619 38 H 4.587105 11.773280 11.261088 6.856891 8.499972 39 H 2.673357 14.056233 13.152387 9.028157 9.903503 40 H 2.673816 13.231923 11.204438 8.591786 7.996019 41 H 4.601125 10.751176 8.889209 6.242731 6.149359 42 H 11.050388 5.193886 2.567922 4.796739 6.233326 43 H 11.319877 4.805313 3.522058 4.759611 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611056 2.251675 0.000000 39 H 8.325670 4.699120 2.460952 0.000000 40 H 6.548768 6.332370 4.958548 4.300514 0.000000 41 H 4.133210 4.785245 4.295367 4.958039 2.483773 42 H 2.487941 7.486297 8.829353 10.683412 8.927334 43 H 3.234457 6.967947 8.516928 10.571831 9.498299 41 42 43 41 H 0.000000 42 H 6.577000 0.000000 43 H 7.120501 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267968 0.0637220 0.0618062 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5495873894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000010 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2298 1576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1769 1272. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 -0.000000275 -0.000000832 2 9 -0.000000275 0.000000650 0.000000433 3 9 -0.000000515 0.000001394 0.000000582 4 8 0.000000143 0.000000847 -0.000000816 5 1 0.000000108 0.000001316 -0.000000906 6 7 -0.000000421 0.000002772 -0.000000342 7 7 -0.000000140 0.000001910 -0.000000756 8 7 -0.000000356 0.000001915 -0.000000472 9 7 0.000000150 -0.000000602 0.000000118 10 7 0.000000481 -0.000003626 0.000000941 11 6 -0.000000300 0.000002615 -0.000000610 12 6 -0.000000371 0.000002296 -0.000000217 13 6 -0.000000142 0.000001342 -0.000000368 14 6 -0.000000049 0.000000873 -0.000000420 15 6 -0.000000170 0.000000764 0.000000213 16 6 -0.000000273 0.000000667 0.000000041 17 6 -0.000000397 0.000000735 0.000000422 18 6 -0.000000492 0.000000781 0.000001032 19 6 -0.000000744 0.000000820 0.000001050 20 6 -0.000000550 0.000001166 0.000000548 21 6 -0.000000028 0.000000402 -0.000000062 22 6 0.000000136 -0.000000174 -0.000000263 23 6 0.000000542 -0.000000913 -0.000000645 24 6 0.000000312 -0.000001054 -0.000000311 25 6 0.000000360 -0.000001625 -0.000000010 26 6 0.000000567 -0.000002080 -0.000000239 27 6 0.000000620 -0.000002556 0.000000010 28 6 0.000000399 -0.000002626 0.000000492 29 6 0.000000142 -0.000002196 0.000000740 30 6 0.000000162 -0.000001641 0.000000509 31 6 0.000000387 -0.000003229 0.000000552 32 1 -0.000000216 0.000002777 -0.000000899 33 1 -0.000000567 0.000002283 0.000000134 34 1 0.000000004 0.000000597 -0.000000311 35 1 -0.000000649 0.000000445 0.000001300 36 1 -0.000000135 0.000000356 0.000000176 37 1 0.000000669 -0.000001175 -0.000000937 38 1 0.000000736 -0.000002030 -0.000000608 39 1 0.000000780 -0.000002963 -0.000000215 40 1 0.000000028 -0.000002247 0.000001069 41 1 -0.000000020 -0.000001303 0.000000671 42 1 -0.000000265 0.000001307 -0.000000050 43 1 0.000000026 0.000001286 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003626 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000038 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -2.73D-11 DEPred=-4.41D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.03815083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708452D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60708 0.00000 0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 -0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 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2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61858 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 -0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 -0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 0.00000 0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 -0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21651 A14 2.14188 0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A24 2.11827 -0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 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D96 3.13724 0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00001 -0.00001 3.12874 D100 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D101 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.135321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606745 5.318311 7.278246 2 9 0 -1.117593 7.949375 3.829945 3 9 0 3.886687 9.618558 3.858088 4 8 0 3.104073 5.630780 4.900761 5 1 0 3.259493 5.388350 3.966192 6 7 0 5.281318 7.428673 0.957519 7 7 0 4.376865 6.028862 2.471005 8 7 0 4.959901 7.077839 3.090295 9 7 0 2.045500 7.545537 8.477216 10 7 0 -0.361968 9.394071 15.463770 11 6 0 4.592527 6.285968 1.193359 12 6 0 5.490449 7.901344 2.173757 13 6 0 4.932919 7.176727 4.541300 14 6 0 3.528663 6.933782 5.059555 15 6 0 2.414480 8.012847 4.918569 16 6 0 1.056017 7.523340 4.579196 17 6 0 0.112334 8.380445 4.146362 18 6 0 0.346999 9.811578 4.260627 19 6 0 1.636139 10.187600 4.203164 20 6 0 2.660888 9.352331 4.356291 21 6 0 3.059307 7.586288 6.291716 22 6 0 2.276021 6.926781 7.357069 23 6 0 0.975858 5.536145 8.857395 24 6 0 1.308847 6.770042 9.345524 25 6 0 0.949573 7.317674 10.667251 26 6 0 0.334663 6.521054 11.642194 27 6 0 -0.006336 7.050508 12.876510 28 6 0 0.271005 8.394663 13.152933 29 6 0 0.890057 9.199494 12.190661 30 6 0 1.225407 8.659672 10.957976 31 6 0 -0.079621 8.948437 14.433058 32 1 0 4.240239 5.626593 0.413523 33 1 0 6.002652 8.815450 2.436815 34 1 0 0.824385 6.471855 4.695354 35 1 0 -0.477028 10.448606 4.576477 36 1 0 3.686008 8.378510 6.689132 37 1 0 0.399224 4.753572 9.328221 38 1 0 0.125980 5.475429 11.443497 39 1 0 -0.481357 6.430847 13.628585 40 1 0 1.103108 10.239272 12.412119 41 1 0 1.704626 9.273157 10.204421 42 1 0 5.314090 8.155720 4.821107 43 1 0 5.575857 6.399913 4.964245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122040 0.000000 3 F 5.948759 5.275394 0.000000 4 O 2.827024 4.934064 4.195477 0.000000 5 H 3.702186 5.073095 4.277817 0.977930 0.000000 6 N 7.609711 7.033351 3.892800 4.849945 4.159664 7 N 5.593569 5.976969 3.879457 2.771675 1.973413 8 N 5.646107 6.184059 2.862961 2.969152 2.552049 9 N 2.567210 5.636077 5.387367 4.192601 5.145539 10 N 9.353633 11.747510 12.360960 11.736821 12.702562 11 C 6.846686 6.505688 4.324944 4.048407 3.204887 12 C 6.914551 6.812597 2.890993 4.276307 3.808559 13 C 4.691270 6.140986 2.742976 2.421538 2.515830 14 C 3.350538 4.912338 2.963060 1.379604 1.912134 15 C 3.671653 3.696576 2.422874 2.479940 2.917029 16 C 3.528502 2.338260 3.594806 2.807084 3.128780 17 C 4.628026 1.341141 3.982684 4.132829 4.346229 18 C 5.557196 2.407969 3.567729 5.048792 5.304174 19 C 5.759077 3.568190 2.346882 4.837984 5.071907 20 C 5.091400 4.064756 1.349692 3.787189 4.027860 21 C 2.868256 4.861958 3.276770 2.400161 3.206098 22 C 1.743938 5.000292 4.699232 2.898059 3.851239 23 C 1.714405 5.956632 7.080402 4.493686 5.400065 24 C 2.543601 6.140037 6.698602 4.927137 5.886537 25 C 3.989322 7.170842 7.764368 6.382781 7.345899 26 C 4.702002 8.073436 9.099654 7.342284 8.292084 27 C 6.078083 9.158777 10.152952 8.677721 9.634427 28 C 6.764620 9.436344 10.048145 9.152249 10.117568 29 C 6.301511 8.688787 8.864941 8.413099 9.369148 30 C 4.985030 7.536776 7.642662 7.028046 7.982738 31 C 8.198352 10.700538 11.314179 10.583357 11.548991 32 H 7.358991 6.765620 5.284488 4.628844 3.693248 33 H 7.415755 7.306763 2.672509 4.961342 4.648541 34 H 2.934975 2.589069 4.469950 2.438560 2.763224 35 H 6.161298 2.685850 4.499675 6.011730 6.319828 36 H 3.746359 5.606576 3.097225 3.329706 4.066618 37 H 2.445289 6.537961 8.108813 5.261949 6.110274 38 H 4.423423 8.101423 9.425862 7.190311 8.107810 39 H 6.776777 9.935999 11.167091 9.469442 10.413578 40 H 7.129246 9.155810 9.016931 9.036734 9.975727 41 H 4.920659 7.095862 6.719869 6.584389 7.511647 42 H 5.275682 6.510877 2.259376 3.356462 3.551138 43 H 4.719990 6.963457 3.799546 2.589462 2.717520 6 7 8 9 10 6 N 0.000000 7 N 2.251254 0.000000 8 N 2.185207 1.350483 0.000000 9 N 8.187186 6.618923 6.142588 0.000000 10 N 15.688875 14.233521 13.667117 7.617409 0.000000 11 C 1.354926 1.320982 2.088155 7.818468 15.422450 12 C 1.321511 2.198775 1.341523 7.192208 14.598063 13 C 3.609480 2.431648 1.454621 4.895370 12.339076 14 C 4.488141 2.870351 2.438683 3.775503 11.377070 15 C 4.924423 3.711836 3.270473 3.608114 10.991710 16 C 5.565849 4.207846 4.201858 4.021707 11.134822 17 C 6.147600 5.150047 5.129422 4.815651 11.372604 18 C 6.398145 5.809604 5.488339 5.079318 11.233315 19 C 5.606534 5.273240 4.685775 5.041388 11.464003 20 C 4.703060 4.188595 3.472970 4.541500 11.511537 21 C 5.780643 4.331208 3.757642 2.409538 9.954887 22 C 7.087874 5.393833 5.042955 1.300279 8.874970 23 C 9.193840 7.252283 7.176967 2.307883 7.766438 24 C 9.304459 7.564463 7.249333 1.377683 6.863678 25 C 10.632744 8.976961 8.576160 2.459519 5.388706 26 C 11.809125 10.034558 9.738470 3.740804 4.831560 27 C 13.044717 11.337140 10.974254 4.879434 3.508943 28 C 13.219853 11.685833 11.179287 5.072689 2.596043 29 C 12.190261 10.801965 10.192238 4.226144 3.509796 30 C 10.861626 9.427700 8.851499 2.840426 4.833351 31 C 14.582164 13.094842 12.552059 6.477370 1.157876 32 H 2.151109 2.100885 3.128760 8.574519 16.182835 33 H 2.152160 3.226364 2.129239 7.331996 14.510160 34 H 5.895011 4.214746 4.477267 4.116600 11.220765 35 H 7.441465 6.894014 6.567420 5.477839 10.938850 36 H 6.024832 4.877574 4.033135 2.565610 9.716570 37 H 10.052844 8.029285 8.069307 3.351046 7.730369 38 H 11.846873 9.943939 9.783174 4.094964 5.635286 39 H 13.955644 12.176022 11.877771 5.845010 3.487529 40 H 12.512585 11.281435 10.571940 4.860841 3.489038 41 H 10.084644 8.801820 8.125701 2.466598 5.652095 42 H 3.931538 3.305283 2.069538 4.941976 12.125073 43 H 4.147163 2.791328 2.085827 5.110463 12.428305 11 12 13 14 15 11 C 0.000000 12 C 2.092100 0.000000 13 C 3.481096 2.537945 0.000000 14 C 4.061889 3.621133 1.516425 0.000000 15 C 4.647924 4.124077 2.680292 1.557454 0.000000 16 C 5.049939 5.058973 3.892551 2.586949 1.483312 17 C 5.760138 5.748463 4.984271 3.820741 2.455873 18 C 6.313681 5.870187 5.296403 4.363827 2.818297 19 C 5.746468 4.919468 4.477550 3.860361 2.418093 20 C 4.810193 3.856842 3.151128 2.664018 1.473462 21 C 5.480405 4.792420 2.596559 1.471149 1.575844 22 C 6.615752 6.176491 3.879451 2.616818 2.673012 23 C 8.507643 8.405160 6.080997 4.784746 4.870117 24 C 8.801971 8.378537 6.031573 4.829486 4.729156 25 C 10.202459 9.648817 7.308502 6.184282 5.972986 26 C 11.285514 10.869159 8.485079 7.328241 7.194318 27 C 12.578954 12.061819 9.689577 8.579897 8.373486 28 C 12.890057 12.166686 9.867981 8.845862 8.517336 29 C 11.964012 11.098971 8.885328 7.934001 7.524315 30 C 10.598100 9.794291 7.557678 6.563159 6.189241 31 C 14.290114 13.506018 11.229933 10.244077 9.880352 32 H 1.080290 3.136231 4.463324 4.878596 5.415076 33 H 3.151653 1.080343 2.873777 4.066947 4.436017 34 H 5.147564 5.493090 4.171406 2.767515 2.225508 35 H 7.380612 6.918987 6.322496 5.350973 3.796152 36 H 5.950129 4.885929 2.759031 2.183465 2.210291 37 H 9.279441 9.328204 7.024293 5.724353 5.842017 38 H 11.210368 10.981378 8.581457 7.379686 7.365487 39 H 13.431312 13.001458 10.604220 9.474254 9.314127 40 H 12.396178 11.381508 9.273426 8.418419 7.926534 41 H 9.922828 8.983645 6.847470 5.938808 5.480192 42 H 4.144537 2.665384 1.087203 2.176634 2.904763 43 H 3.898655 3.169923 1.093477 2.117806 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346295 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443462 2.735646 2.360962 1.330877 0.000000 21 C 2.636258 3.730667 4.053869 3.626883 2.650191 22 C 3.092066 4.135616 4.650928 4.581431 3.877639 23 C 4.717876 5.570417 6.309126 6.613160 6.136981 24 C 4.832108 5.572820 6.002689 6.183098 5.778294 25 C 6.092458 6.659763 6.901267 7.105792 6.848112 26 C 7.170137 7.726206 8.081784 8.395032 8.155478 27 C 8.378400 8.831664 9.054380 9.368351 9.219902 28 C 8.653578 9.007979 9.004806 9.229116 9.165674 29 C 7.795603 8.123203 7.972139 8.082890 8.033464 30 C 6.481418 6.907603 6.852224 6.937633 6.791363 31 C 10.020937 10.304153 10.217895 10.446535 10.450586 32 H 5.575819 6.209460 6.889966 6.476535 5.649859 33 H 5.543333 6.148791 6.025360 4.906039 3.891017 34 H 1.082944 2.109769 3.401564 3.835096 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478506 4.385981 4.370390 3.695242 2.727883 37 H 5.536807 6.331522 7.160074 7.571317 7.140294 38 H 7.223402 7.854138 8.393132 8.769696 8.466676 39 H 9.243836 9.698760 9.993706 10.365112 10.216859 40 H 8.290548 8.529924 8.197649 8.226405 8.252860 41 H 5.926695 6.327117 6.120599 6.070913 5.926325 42 H 4.311567 5.250147 5.265738 4.247083 2.947442 43 H 4.673255 5.868690 6.282953 5.517898 4.193259 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889287 2.423895 0.000000 24 C 3.613325 2.216742 1.368084 0.000000 25 C 4.865022 3.587418 2.539708 1.475107 0.000000 26 C 6.098034 4.721840 3.022628 2.507134 1.401153 27 C 7.283182 5.974000 4.405823 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267653 2.792664 29 C 6.488885 5.518127 4.953599 3.764628 2.421892 30 C 5.127312 4.131976 3.772418 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230830 32 H 6.307785 7.332222 9.053361 9.470015 10.900788 33 H 5.003437 6.454747 8.788990 8.599172 9.773281 34 H 2.963985 3.065768 4.268616 4.684838 6.032797 35 H 4.862157 5.264430 6.676033 6.282117 6.995388 36 H 1.085500 2.131132 4.486125 3.910817 4.943570 37 H 4.931601 3.482908 1.080095 2.212209 2.944573 38 H 6.292931 4.840247 2.722848 2.734353 2.162112 39 H 8.228061 6.868842 5.068354 4.654513 3.406394 40 H 6.951574 6.156447 5.896749 4.634855 3.406445 41 H 4.471012 3.733548 4.038668 2.675805 2.146679 42 H 2.751543 4.143821 6.478738 6.199389 7.343618 43 H 3.082643 4.110002 6.087914 6.126988 7.400613 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427354 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386860 0.000000 31 C 3.721928 2.455677 1.438167 2.455942 3.723262 32 H 11.922107 13.243375 13.627531 12.755012 11.378676 33 H 11.051215 12.174160 12.159935 11.019239 9.770185 34 H 6.964254 8.243558 8.691033 7.976462 6.645886 35 H 8.124584 8.981045 8.850640 7.836134 6.842668 36 H 6.262146 7.326707 7.310488 6.225606 4.935244 37 H 2.912496 4.246263 5.282273 5.310433 4.312343 38 H 1.084601 2.133519 3.386019 3.874368 3.403509 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408040 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.601979 9.716889 9.742131 8.658629 7.391376 43 H 8.489981 9.705054 9.958669 9.056239 7.743238 31 32 33 34 35 31 C 0.000000 32 H 15.041383 0.000000 33 H 13.450709 4.167568 0.000000 34 H 10.088289 5.542256 6.116198 0.000000 35 H 9.978007 7.926828 7.016523 4.185972 0.000000 36 H 8.629784 6.874845 4.862094 3.974843 5.106807 37 H 6.624617 9.746148 9.766716 4.959508 7.468622 38 H 4.587105 11.773288 11.261054 6.856972 8.500122 39 H 2.673356 14.056250 13.152354 9.028248 9.903690 40 H 2.673816 13.231958 11.204440 8.591832 7.996120 41 H 4.601125 10.751207 8.889219 6.242751 6.149394 42 H 11.050344 5.193885 2.567920 4.796734 6.233315 43 H 11.319798 4.805307 3.522056 4.759618 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559490 0.000000 38 H 6.611026 2.251696 0.000000 39 H 8.325643 4.699128 2.460953 0.000000 40 H 6.548770 6.332360 4.958548 4.300514 0.000000 41 H 4.133222 4.785233 4.295366 4.958039 2.483774 42 H 2.487931 7.486294 8.829297 10.683354 8.927318 43 H 3.234441 6.967945 8.516838 10.571735 9.498262 41 42 43 41 H 0.000000 42 H 6.577002 0.000000 43 H 7.120492 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267934 0.0637217 0.0618060 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5469845089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000126 0.000073 -0.000050 Rot= 1.000000 -0.000002 -0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3154 2971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1875 5. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000741 -0.000000041 -0.000000631 2 9 -0.000000339 0.000000641 0.000000419 3 9 -0.000000573 0.000001484 0.000000607 4 8 -0.000000200 0.000000858 -0.000000646 5 1 0.000000187 0.000001116 -0.000001218 6 7 -0.000000559 0.000002246 0.000000080 7 7 -0.000000248 0.000002367 -0.000000806 8 7 0.000000192 0.000001867 -0.000000221 9 7 0.000000169 -0.000000745 -0.000000021 10 7 0.000000288 -0.000003665 0.000000741 11 6 -0.000000317 0.000002308 -0.000001456 12 6 -0.000000656 0.000002769 0.000000103 13 6 0.000000107 0.000001279 -0.000000332 14 6 0.000000037 0.000001638 -0.000000302 15 6 -0.000000606 0.000000257 -0.000000385 16 6 0.000000071 0.000000591 0.000000102 17 6 -0.000000364 0.000001182 0.000000431 18 6 -0.000000775 0.000000163 0.000000989 19 6 -0.000000598 0.000001000 0.000001087 20 6 -0.000000328 0.000001174 0.000000646 21 6 -0.000000009 0.000000319 0.000000492 22 6 0.000000187 -0.000000030 -0.000000596 23 6 0.000000222 -0.000000920 -0.000000362 24 6 0.000000349 -0.000001117 -0.000000249 25 6 0.000000415 -0.000001743 -0.000000001 26 6 0.000000527 -0.000001970 -0.000000090 27 6 0.000000668 -0.000002913 -0.000000322 28 6 0.000000358 -0.000002615 0.000000547 29 6 0.000000280 -0.000002284 0.000000517 30 6 0.000000226 -0.000001540 0.000000519 31 6 0.000000582 -0.000003008 0.000000905 32 1 -0.000000287 0.000002774 -0.000000972 33 1 -0.000000614 0.000002270 0.000000061 34 1 -0.000000007 0.000000604 -0.000000278 35 1 -0.000000629 0.000000534 0.000001309 36 1 -0.000000185 0.000000379 0.000000066 37 1 0.000000597 -0.000001254 -0.000000932 38 1 0.000000642 -0.000002065 -0.000000652 39 1 0.000000700 -0.000002978 -0.000000187 40 1 0.000000032 -0.000002132 0.000001087 41 1 -0.000000032 -0.000001296 0.000000731 42 1 -0.000000129 0.000001208 -0.000000085 43 1 -0.000000121 0.000001288 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003665 RMS 0.000001109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000125 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 9.46D-11 DEPred=-2.14D-11 R=-4.43D+00 Trust test=-4.43D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.39579339D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27516 0.72484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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-0.00000 0.00725 D92 -3.12511 -0.00000 -0.00001 0.00000 -0.00001 -3.12512 D93 3.13502 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 0.00000 -0.00000 0.00000 -0.00574 D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D99 3.12874 0.00000 0.00001 -0.00000 0.00001 3.12875 D100 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 -0.00001 -0.00000 -0.00001 -3.14039 D103 3.13577 0.00000 0.00000 -0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14132 0.00000 0.00001 -0.00000 0.00001 -3.14131 D108 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.470439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606834 5.318273 7.278276 2 9 0 -1.117592 7.949374 3.830032 3 9 0 3.886691 9.618556 3.858094 4 8 0 3.104094 5.630770 4.900757 5 1 0 3.259492 5.388349 3.966181 6 7 0 5.281264 7.428698 0.957488 7 7 0 4.376822 6.028884 2.470976 8 7 0 4.959887 7.077845 3.090267 9 7 0 2.045530 7.545524 8.477219 10 7 0 -0.362083 9.394122 15.463707 11 6 0 4.592461 6.286001 1.193328 12 6 0 5.490426 7.901354 2.173728 13 6 0 4.932935 7.176718 4.541274 14 6 0 3.528687 6.933772 5.059552 15 6 0 2.414502 8.012836 4.918588 16 6 0 1.056033 7.523331 4.579235 17 6 0 0.112341 8.380440 4.146428 18 6 0 0.347009 9.811572 4.260702 19 6 0 1.636148 10.187595 4.203217 20 6 0 2.660900 9.352325 4.356317 21 6 0 3.059349 7.586270 6.291724 22 6 0 2.276072 6.926759 7.357082 23 6 0 0.975930 5.536114 8.857418 24 6 0 1.308886 6.770025 9.345532 25 6 0 0.949585 7.317670 10.667246 26 6 0 0.334626 6.521067 11.642172 27 6 0 -0.006401 7.050534 12.876475 28 6 0 0.270958 8.394685 13.152901 29 6 0 0.890059 9.199498 12.190645 30 6 0 1.225439 8.659664 10.957974 31 6 0 -0.079704 8.948475 14.433009 32 1 0 4.240147 5.626640 0.413492 33 1 0 6.002648 8.815449 2.436785 34 1 0 0.824404 6.471845 4.695391 35 1 0 -0.477011 10.448597 4.576575 36 1 0 3.686054 8.378493 6.689135 37 1 0 0.399312 4.753532 9.328250 38 1 0 0.125921 5.475448 11.443472 39 1 0 -0.481462 6.430887 13.628537 40 1 0 1.103124 10.239273 12.412104 41 1 0 1.704693 9.273135 10.204431 42 1 0 5.314115 8.155706 4.821083 43 1 0 5.575877 6.399897 4.964200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948766 5.275395 0.000000 4 O 2.827019 4.934066 4.195478 0.000000 5 H 3.702183 5.073090 4.277816 0.977930 0.000000 6 N 7.609710 7.033346 3.892791 4.849947 4.159666 7 N 5.593562 5.976947 3.879441 2.771672 1.973411 8 N 5.646102 6.184057 2.862957 2.969153 2.552051 9 N 2.567210 5.636025 5.387360 4.192603 5.145538 10 N 9.353633 11.747360 12.360934 11.736827 12.702563 11 C 6.846682 6.505668 4.324929 4.048406 3.204887 12 C 6.914550 6.812602 2.890993 4.276309 3.808563 13 C 4.691262 6.140988 2.742979 2.421537 2.515831 14 C 3.350536 4.912339 2.963061 1.379605 1.912134 15 C 3.671665 3.696575 2.422875 2.479938 2.917022 16 C 3.528523 2.338260 3.594807 2.807083 3.128772 17 C 4.628050 1.341141 3.982685 4.132830 4.346223 18 C 5.557215 2.407968 3.567729 5.048791 5.304167 19 C 5.759092 3.568191 2.346883 4.837983 5.071902 20 C 5.091411 4.064757 1.349692 3.787189 4.027855 21 C 2.868256 4.861955 3.276772 2.400161 3.206097 22 C 1.743937 5.000278 4.699231 2.898058 3.851237 23 C 1.714405 5.956615 7.080402 4.493685 5.400063 24 C 2.543601 6.139984 6.698595 4.927139 5.886536 25 C 3.989321 7.170758 7.764356 6.382785 7.345898 26 C 4.702002 8.073322 9.099641 7.342293 8.292088 27 C 6.078083 9.158646 10.152935 8.677729 9.634430 28 C 6.764621 9.436220 10.048124 9.152254 10.117569 29 C 6.301511 8.688689 8.864920 8.413099 9.369144 30 C 4.985031 7.536701 7.642645 7.028045 7.982733 31 C 8.198353 10.700399 11.314155 10.583363 11.548991 32 H 7.358986 6.765589 5.284468 4.628842 3.693246 33 H 7.415757 7.306780 2.672522 4.961346 4.648545 34 H 2.934999 2.589070 4.469950 2.438559 2.763216 35 H 6.161316 2.685849 4.499675 6.011727 6.319821 36 H 3.746356 5.606570 3.097225 3.329708 4.066619 37 H 2.445289 6.537951 8.108814 5.261947 6.110270 38 H 4.423423 8.101303 9.425852 7.190324 8.107819 39 H 6.776777 9.935852 11.167074 9.469453 10.413584 40 H 7.129247 9.155718 9.016908 9.036732 9.975720 41 H 4.920660 7.095816 6.719852 6.584383 7.511639 42 H 5.275675 6.510883 2.259384 3.356463 3.551140 43 H 4.719974 6.963457 3.799550 2.589458 2.717519 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187183 6.618918 6.142593 0.000000 10 N 15.688869 14.233520 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192213 14.598074 13 C 3.609480 2.431648 1.454621 4.895385 12.339110 14 C 4.488140 2.870345 2.438683 3.775506 11.377075 15 C 4.924413 3.711814 3.270466 3.608099 10.991674 16 C 5.565841 4.207823 4.201852 4.021676 11.134749 17 C 6.147594 5.150024 5.129418 4.815605 11.372485 18 C 6.398138 5.809581 5.488335 5.079268 11.233182 19 C 5.606526 5.273218 4.685771 5.041352 11.463906 20 C 4.703050 4.188574 3.472965 4.541480 11.511484 21 C 5.780640 4.331201 3.757641 2.409539 9.954888 22 C 7.087871 5.393826 5.042955 1.300279 8.874970 23 C 9.193838 7.252277 7.176968 2.307883 7.766438 24 C 9.304457 7.564459 7.249338 1.377683 6.863678 25 C 10.632741 8.976958 8.576168 2.459519 5.388706 26 C 11.809128 10.034562 9.738487 3.740807 4.831560 27 C 13.044717 11.337143 10.974271 4.879435 3.508943 28 C 13.219848 11.685831 11.179299 5.072689 2.596043 29 C 12.190251 10.801957 10.192242 4.226142 3.509796 30 C 10.861616 9.427690 8.851501 2.840423 4.833351 31 C 14.582159 13.094841 12.552073 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182812 33 H 2.152160 3.226364 2.129239 7.332008 14.510181 34 H 5.895005 4.214726 4.477263 4.116572 11.220699 35 H 7.441459 6.893991 6.567415 5.477780 10.938682 36 H 6.024830 4.877569 4.033136 2.565619 9.716585 37 H 10.052841 8.029278 8.069306 3.351046 7.730371 38 H 11.846882 9.943950 9.783197 4.094969 5.635285 39 H 13.955648 12.176029 11.877793 5.845013 3.487529 40 H 12.512570 11.281423 10.571939 4.860837 3.489038 41 H 10.084630 8.801804 8.125695 2.466591 5.652095 42 H 3.931537 3.305282 2.069538 4.941993 12.125111 43 H 4.147163 2.791334 2.085828 5.110490 12.428370 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537945 0.000000 14 C 4.061885 3.621135 1.516426 0.000000 15 C 4.647905 4.124075 2.680291 1.557453 0.000000 16 C 5.049919 5.058973 3.892551 2.586949 1.483312 17 C 5.760117 5.748466 4.984272 3.820741 2.455872 18 C 6.313659 5.870190 5.296403 4.363825 2.818296 19 C 5.746447 4.919470 4.477552 3.860360 2.418092 20 C 4.810173 3.856842 3.151129 2.664018 1.473462 21 C 5.480399 4.792422 2.596562 1.471149 1.575846 22 C 6.615746 6.176493 3.879456 2.616818 2.673010 23 C 8.507638 8.405162 6.081001 4.784747 4.870115 24 C 8.801964 8.378541 6.031586 4.829488 4.729144 25 C 10.202451 9.648823 7.308521 6.184285 5.972965 26 C 11.285511 10.869173 8.485110 7.328250 7.194293 27 C 12.578949 12.061832 9.689610 8.579905 8.373456 28 C 12.890047 12.166695 9.868008 8.845867 8.517306 29 C 11.963997 11.098972 8.885346 7.934000 7.524288 30 C 10.598085 9.794290 7.557691 6.563157 6.189220 31 C 14.290103 13.506028 11.229964 10.244082 9.880319 32 H 1.080290 3.136232 4.463326 4.878590 5.415053 33 H 3.151653 1.080343 2.873778 4.066952 4.436026 34 H 5.147547 5.493091 4.171406 2.767515 2.225508 35 H 7.380590 6.918990 6.322496 5.350970 3.796150 36 H 5.950125 4.885931 2.759037 2.183466 2.210291 37 H 9.279435 9.328205 7.024294 5.724353 5.842018 38 H 11.210372 10.981398 8.581495 7.379700 7.365464 39 H 13.431310 13.001476 10.604259 9.474265 9.314096 40 H 12.396160 11.381504 9.273439 8.418416 7.926508 41 H 9.922809 8.983638 6.847471 5.938801 5.480175 42 H 4.144537 2.665384 1.087203 2.176636 2.904767 43 H 3.898660 3.169922 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730664 4.053863 3.626880 2.650191 22 C 3.092059 4.135604 4.650914 4.581421 3.877635 23 C 4.717870 5.570404 6.309111 6.613150 6.136978 24 C 4.832079 5.572777 6.002642 6.183065 5.778276 25 C 6.092414 6.659695 6.901192 7.105738 6.848083 26 C 7.170080 7.726116 8.081688 8.394965 8.155443 27 C 8.378335 8.831561 9.054268 9.368272 9.219860 28 C 8.653516 9.007881 9.004696 9.229036 9.165630 29 C 7.795553 8.123123 7.972047 8.082820 8.033425 30 C 6.481378 6.907540 6.852151 6.937578 6.791332 31 C 10.020868 10.304042 10.217771 10.446445 10.450537 32 H 5.575790 6.209429 6.889934 6.476507 5.649833 33 H 5.543344 6.148806 6.025378 4.906056 3.891030 34 H 1.082944 2.109770 3.401564 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385976 4.370380 3.695234 2.727880 37 H 5.536805 6.331516 7.160066 7.571312 7.140294 38 H 7.223343 7.854045 8.393035 8.769630 8.466644 39 H 9.243764 9.698646 9.993584 10.365027 10.216814 40 H 8.290501 8.529848 8.197560 8.226337 8.252821 41 H 5.926669 6.327076 6.120550 6.070873 5.926300 42 H 4.311572 5.250153 5.265743 4.247090 2.947448 43 H 4.673253 5.868690 6.282952 5.517900 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307776 7.332213 9.053352 9.470003 10.900773 33 H 5.003443 6.454753 8.788997 8.599183 9.773295 34 H 2.963984 3.065761 4.268609 4.684810 6.032756 35 H 4.862149 5.264412 6.676013 6.282060 6.995296 36 H 1.085500 2.131134 4.486127 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751547 4.143827 6.478743 6.199403 7.343640 43 H 3.082647 4.110010 6.087921 6.127012 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627511 12.754988 11.378655 33 H 11.051236 12.174183 12.159953 11.019249 9.770192 34 H 6.964200 8.243498 8.690977 7.976417 6.645850 35 H 8.124464 8.980905 8.850502 7.836019 6.842578 36 H 6.262162 7.326723 7.310500 6.225612 4.935247 37 H 2.912491 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716925 9.742162 8.658649 7.391391 43 H 8.490036 9.705115 9.958723 9.056278 7.743267 31 32 33 34 35 31 C 0.000000 32 H 15.041361 0.000000 33 H 13.450728 4.167569 0.000000 34 H 10.088226 5.542231 6.116208 0.000000 35 H 9.977851 7.926797 7.016541 4.185971 0.000000 36 H 8.629797 6.874839 4.862101 3.974841 5.106795 37 H 6.624619 9.746139 9.766721 4.959504 7.468610 38 H 4.587105 11.773282 11.261081 6.856915 8.500001 39 H 2.673357 14.056237 13.152381 9.028181 9.903536 40 H 2.673816 13.231931 11.204446 8.591791 7.996009 41 H 4.601125 10.751183 8.889219 6.242729 6.149334 42 H 11.050379 5.193885 2.567921 4.796738 6.233319 43 H 11.319858 4.805314 3.522053 4.759614 7.292440 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611047 2.251682 0.000000 39 H 8.325662 4.699123 2.460952 0.000000 40 H 6.548772 6.332367 4.958548 4.300514 0.000000 41 H 4.133217 4.785241 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829336 10.683396 8.927334 43 H 3.234451 6.967946 8.516901 10.571804 9.498295 41 42 43 41 H 0.000000 42 H 6.577006 0.000000 43 H 7.120504 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267961 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489915272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000091 -0.000053 0.000037 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3204 1150. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000000186 -0.000000794 2 9 -0.000000346 0.000000622 0.000000400 3 9 -0.000000611 0.000001429 0.000000626 4 8 0.000000046 0.000000915 -0.000000798 5 1 0.000000146 0.000001226 -0.000000975 6 7 -0.000000510 0.000002654 -0.000000293 7 7 -0.000000157 0.000002100 -0.000000765 8 7 -0.000000127 0.000001860 -0.000000360 9 7 0.000000189 -0.000000675 0.000000010 10 7 0.000000436 -0.000003653 0.000000854 11 6 -0.000000239 0.000002460 -0.000000827 12 6 -0.000000533 0.000002408 -0.000000076 13 6 -0.000000136 0.000001352 -0.000000395 14 6 0.000000012 0.000001121 -0.000000369 15 6 -0.000000374 0.000000657 0.000000033 16 6 -0.000000165 0.000000666 0.000000094 17 6 -0.000000305 0.000000805 0.000000496 18 6 -0.000000663 0.000000559 0.000000953 19 6 -0.000000624 0.000000991 0.000001012 20 6 -0.000000385 0.000001055 0.000000658 21 6 -0.000000046 0.000000335 0.000000108 22 6 0.000000113 -0.000000119 -0.000000344 23 6 0.000000414 -0.000000890 -0.000000628 24 6 0.000000360 -0.000001043 -0.000000245 25 6 0.000000358 -0.000001623 0.000000019 26 6 0.000000587 -0.000002032 -0.000000247 27 6 0.000000606 -0.000002650 -0.000000073 28 6 0.000000392 -0.000002676 0.000000432 29 6 0.000000213 -0.000002195 0.000000676 30 6 0.000000163 -0.000001691 0.000000463 31 6 0.000000418 -0.000003108 0.000000823 32 1 -0.000000233 0.000002774 -0.000000937 33 1 -0.000000587 0.000002305 0.000000115 34 1 0.000000004 0.000000644 -0.000000305 35 1 -0.000000648 0.000000488 0.000001293 36 1 -0.000000143 0.000000338 0.000000133 37 1 0.000000637 -0.000001212 -0.000000924 38 1 0.000000712 -0.000002047 -0.000000626 39 1 0.000000752 -0.000002959 -0.000000193 40 1 0.000000033 -0.000002218 0.000001089 41 1 -0.000000006 -0.000001302 0.000000677 42 1 -0.000000233 0.000001259 -0.000000057 43 1 0.000000005 0.000001253 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000028 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -4.68D-11 DEPred=-5.47D-11 R= 8.56D-01 Trust test= 8.56D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.02539712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76370 0.23630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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0.00725 -0.00000 0.00000 -0.00000 0.00000 0.00725 D92 -3.12512 0.00000 0.00000 -0.00000 0.00000 -3.12512 D93 3.13501 0.00000 0.00000 -0.00000 0.00000 3.13501 D94 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D95 -0.00574 0.00000 -0.00000 0.00000 0.00000 -0.00574 D96 3.13724 0.00000 -0.00000 0.00000 -0.00000 3.13724 D97 -0.00374 0.00000 -0.00000 0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 -0.00000 0.00000 -0.00000 3.12875 D100 -0.00834 -0.00000 -0.00000 0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 -0.00000 0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 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 0.000013 0.000004 NO Predicted change in Energy=-5.088962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606815 5.318282 7.278270 2 9 0 -1.117588 7.949370 3.830003 3 9 0 3.886694 9.618559 3.858103 4 8 0 3.104089 5.630773 4.900759 5 1 0 3.259495 5.388349 3.966185 6 7 0 5.281266 7.428697 0.957495 7 7 0 4.376835 6.028877 2.470984 8 7 0 4.959889 7.077844 3.090274 9 7 0 2.045524 7.545527 8.477220 10 7 0 -0.362058 9.394110 15.463722 11 6 0 4.592473 6.285994 1.193336 12 6 0 5.490422 7.901357 2.173734 13 6 0 4.932932 7.176719 4.541280 14 6 0 3.528683 6.933775 5.059554 15 6 0 2.414498 8.012839 4.918585 16 6 0 1.056031 7.523332 4.579226 17 6 0 0.112343 8.380439 4.146407 18 6 0 0.347008 9.811570 4.260676 19 6 0 1.636147 10.187596 4.203201 20 6 0 2.660898 9.352327 4.356314 21 6 0 3.059340 7.586274 6.291724 22 6 0 2.276062 6.926764 7.357081 23 6 0 0.975913 5.536121 8.857413 24 6 0 1.308878 6.770029 9.345532 25 6 0 0.949583 7.317671 10.667249 26 6 0 0.334630 6.521065 11.642177 27 6 0 -0.006390 7.050529 12.876482 28 6 0 0.270970 8.394679 13.152909 29 6 0 0.890064 9.199495 12.190652 30 6 0 1.225437 8.659664 10.957977 31 6 0 -0.079685 8.948467 14.433021 32 1 0 4.240166 5.626628 0.413500 33 1 0 6.002634 8.815458 2.436790 34 1 0 0.824402 6.471846 4.695385 35 1 0 -0.477016 10.448597 4.576537 36 1 0 3.686044 8.378497 6.689136 37 1 0 0.399291 4.753541 9.328244 38 1 0 0.125926 5.475446 11.443476 39 1 0 -0.481446 6.430880 13.628546 40 1 0 1.103129 10.239270 12.412112 41 1 0 1.704687 9.273138 10.204433 42 1 0 5.314112 8.155707 4.821090 43 1 0 5.575872 6.399898 4.964209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122063 0.000000 3 F 5.948762 5.275397 0.000000 4 O 2.827020 4.934062 4.195478 0.000000 5 H 3.702184 5.073088 4.277819 0.977930 0.000000 6 N 7.609707 7.033330 3.892795 4.849944 4.159663 7 N 5.593564 5.976948 3.879452 2.771673 1.973411 8 N 5.646103 6.184051 2.862960 2.969152 2.552049 9 N 2.567210 5.636044 5.387356 4.192603 5.145539 10 N 9.353633 11.747404 12.360933 11.736826 12.702563 11 C 6.846682 6.505661 4.324939 4.048406 3.204886 12 C 6.914548 6.812585 2.890990 4.276306 3.808559 13 C 4.691265 6.140985 2.742978 2.421537 2.515829 14 C 3.350536 4.912337 2.963060 1.379604 1.912134 15 C 3.671662 3.696575 2.422874 2.479938 2.917025 16 C 3.528519 2.338260 3.594808 2.807081 3.128774 17 C 4.628047 1.341141 3.982686 4.132827 4.346222 18 C 5.557214 2.407968 3.567730 5.048789 5.304167 19 C 5.759091 3.568191 2.346883 4.837983 5.071904 20 C 5.091408 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276767 2.400160 3.206098 22 C 1.743937 5.000285 4.699228 2.898058 3.851238 23 C 1.714405 5.956624 7.080399 4.493685 5.400064 24 C 2.543601 6.140002 6.698592 4.927139 5.886537 25 C 3.989321 7.170785 7.764353 6.382784 7.345899 26 C 4.702002 8.073354 9.099639 7.342291 8.292088 27 C 6.078083 9.158682 10.152933 8.677728 9.634430 28 C 6.764620 9.436258 10.048123 9.152253 10.117569 29 C 6.301511 8.688724 8.864918 8.413099 9.369145 30 C 4.985030 7.536730 7.642643 7.028045 7.982734 31 C 8.198353 10.700441 11.314154 10.583361 11.548992 32 H 7.358987 6.765586 5.284481 4.628842 3.693246 33 H 7.415753 7.306758 2.672509 4.961343 4.648541 34 H 2.934992 2.589070 4.469952 2.438557 2.763219 35 H 6.161318 2.685848 4.499675 6.011727 6.319822 36 H 3.746357 5.606574 3.097218 3.329707 4.066619 37 H 2.445289 6.537957 8.108811 5.261948 6.110271 38 H 4.423423 8.101332 9.425850 7.190322 8.107818 39 H 6.776777 9.935890 11.167072 9.469451 10.413583 40 H 7.129247 9.155753 9.016906 9.036732 9.975722 41 H 4.920660 7.095840 6.719850 6.584384 7.511641 42 H 5.275677 6.510882 2.259381 3.356463 3.551139 43 H 4.719978 6.963454 3.799549 2.589457 2.717515 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618920 6.142592 0.000000 10 N 15.688868 14.233521 13.667129 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818462 15.422441 12 C 1.321511 2.198775 1.341523 7.192209 14.598069 13 C 3.609480 2.431648 1.454621 4.895382 12.339104 14 C 4.488138 2.870348 2.438682 3.775505 11.377074 15 C 4.924410 3.711822 3.270467 3.608103 10.991682 16 C 5.565833 4.207828 4.201850 4.021685 11.134767 17 C 6.147580 5.150027 5.129413 4.815621 11.372520 18 C 6.398124 5.809584 5.488331 5.079287 11.233223 19 C 5.606516 5.273223 4.685769 5.041365 11.463934 20 C 4.703047 4.188582 3.472965 4.541484 11.511495 21 C 5.780638 4.331204 3.757641 2.409539 9.954888 22 C 7.087869 5.393829 5.042955 1.300279 8.874970 23 C 9.193836 7.252279 7.176968 2.307883 7.766438 24 C 9.304454 7.564461 7.249337 1.377683 6.863678 25 C 10.632738 8.976960 8.576166 2.459519 5.388706 26 C 11.809125 10.034562 9.738484 3.740806 4.831560 27 C 13.044715 11.337144 10.974268 4.879435 3.508943 28 C 13.219846 11.685832 11.179296 5.072689 2.596043 29 C 12.190250 10.801960 10.192240 4.226142 3.509797 30 C 10.861615 9.427693 8.851500 2.840423 4.833351 31 C 14.582157 13.094843 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574509 16.182817 33 H 2.152160 3.226364 2.129239 7.332001 14.510172 34 H 5.895000 4.214731 4.477262 4.116577 11.220713 35 H 7.441443 6.893993 6.567411 5.477805 10.938736 36 H 6.024828 4.877572 4.033136 2.565617 9.716582 37 H 10.052839 8.029281 8.069306 3.351046 7.730371 38 H 11.846878 9.943949 9.783193 4.094968 5.635285 39 H 13.955644 12.176029 11.877789 5.845013 3.487529 40 H 12.512570 11.281427 10.571939 4.860837 3.489038 41 H 10.084629 8.801809 8.125695 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941991 12.125104 43 H 4.147165 2.791329 2.085828 5.110486 12.428358 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061886 3.621131 1.516426 0.000000 15 C 4.647909 4.124069 2.680293 1.557453 0.000000 16 C 5.049919 5.058964 3.892550 2.586948 1.483312 17 C 5.760113 5.748451 4.984270 3.820740 2.455872 18 C 6.313655 5.870174 5.296403 4.363825 2.818296 19 C 5.746447 4.919457 4.477552 3.860361 2.418093 20 C 4.810178 3.856834 3.151130 2.664018 1.473462 21 C 5.480400 4.792418 2.596562 1.471149 1.575846 22 C 6.615747 6.176490 3.879455 2.616818 2.673010 23 C 8.507638 8.405159 6.081001 4.784747 4.870116 24 C 8.801965 8.378538 6.031584 4.829488 4.729147 25 C 10.202453 9.648819 7.308518 6.184284 5.972970 26 C 11.285511 10.869167 8.485105 7.328248 7.194298 27 C 12.578950 12.061827 9.689604 8.579903 8.373462 28 C 12.890049 12.166690 9.868003 8.845866 8.517313 29 C 11.964000 11.098968 8.885342 7.934000 7.524294 30 C 10.598088 9.794287 7.557688 6.563157 6.189225 31 C 14.290105 13.506023 11.229958 10.244081 9.880326 32 H 1.080290 3.136232 4.463325 4.878592 5.415058 33 H 3.151653 1.080343 2.873779 4.066947 4.436015 34 H 5.147548 5.493083 4.171405 2.767514 2.225507 35 H 7.380585 6.918974 6.322497 5.350972 3.796151 36 H 5.950126 4.885928 2.759037 2.183465 2.210291 37 H 9.279435 9.328202 7.024295 5.724353 5.842018 38 H 11.210370 10.981392 8.581489 7.379697 7.365468 39 H 13.431310 13.001470 10.604252 9.474263 9.314102 40 H 12.396163 11.381501 9.273436 8.418416 7.926515 41 H 9.922813 8.983635 6.847470 5.938802 5.480180 42 H 4.144538 2.665384 1.087203 2.176636 2.904768 43 H 3.898658 3.169926 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730667 4.053868 3.626884 2.650190 22 C 3.092062 4.135611 4.650922 4.581427 3.877635 23 C 4.717872 5.570411 6.309119 6.613155 6.136978 24 C 4.832087 5.572792 6.002660 6.183077 5.778280 25 C 6.092426 6.659717 6.901218 7.105756 6.848089 26 C 7.170093 7.726140 8.081716 8.394984 8.155450 27 C 8.378350 8.831590 9.054301 9.368294 9.219869 28 C 8.653532 9.007911 9.004731 9.229060 9.165639 29 C 7.795567 8.123151 7.972080 8.082843 8.033434 30 C 6.481390 6.907564 6.852180 6.937598 6.791340 31 C 10.020885 10.304075 10.217810 10.446471 10.450547 32 H 5.575793 6.209428 6.889933 6.476510 5.649840 33 H 5.543330 6.148786 6.025355 4.906035 3.891015 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370387 3.695239 2.727880 37 H 5.536806 6.331521 7.160073 7.571317 7.140293 38 H 7.223355 7.854068 8.393061 8.769647 8.466650 39 H 9.243780 9.698676 9.993618 10.365049 10.216823 40 H 8.290516 8.529877 8.197595 8.226361 8.252830 41 H 5.926680 6.327097 6.120576 6.070892 5.926307 42 H 4.311572 5.250153 5.265745 4.247092 2.947449 43 H 4.673252 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022626 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953600 3.764627 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307779 7.332215 9.053353 9.470005 10.900776 33 H 5.003437 6.454748 8.788992 8.599177 9.773287 34 H 2.963984 3.065762 4.268609 4.684816 6.032765 35 H 4.862157 5.264424 6.676026 6.282084 6.995331 36 H 1.085500 2.131133 4.486127 3.910822 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292938 4.840251 2.722844 2.734354 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896751 4.634855 3.406445 41 H 4.471006 3.733544 4.038671 2.675805 2.146679 42 H 2.751547 4.143827 6.478743 6.199401 7.343636 43 H 3.082647 4.110009 6.087920 6.127008 7.400644 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922097 13.243363 13.627515 12.754994 11.378660 33 H 11.051228 12.174174 12.159944 11.019241 9.770185 34 H 6.964210 8.243510 8.690990 7.976428 6.645859 35 H 8.124502 8.980949 8.850549 7.836064 6.842617 36 H 6.262160 7.326720 7.310497 6.225610 4.935246 37 H 2.912492 4.246261 5.282274 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602007 9.716919 9.742156 8.658645 7.391388 43 H 8.490027 9.705104 9.958713 9.056270 7.743261 31 32 33 34 35 31 C 0.000000 32 H 15.041366 0.000000 33 H 13.450720 4.167569 0.000000 34 H 10.088240 5.542236 6.116196 0.000000 35 H 9.977902 7.926794 7.016518 4.185971 0.000000 36 H 8.629794 6.874841 4.862095 3.974841 5.106805 37 H 6.624619 9.746140 9.766717 4.959504 7.468620 38 H 4.587105 11.773283 11.261073 6.856925 8.500036 39 H 2.673357 14.056239 13.152372 9.028194 9.903581 40 H 2.673816 13.231937 11.204439 8.591802 7.996056 41 H 4.601125 10.751189 8.889213 6.242736 6.149369 42 H 11.050372 5.193886 2.567921 4.796738 6.233323 43 H 11.319847 4.805310 3.522059 4.759613 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611044 2.251684 0.000000 39 H 8.325659 4.699123 2.460952 0.000000 40 H 6.548770 6.332366 4.958548 4.300514 0.000000 41 H 4.133216 4.785240 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829330 10.683389 8.927331 43 H 3.234451 6.967947 8.516891 10.571792 9.498288 41 42 43 41 H 0.000000 42 H 6.577004 0.000000 43 H 7.120501 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267956 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5485756676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000017 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2130 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3297 2693. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000000156 -0.000000772 2 9 -0.000000369 0.000000626 0.000000423 3 9 -0.000000632 0.000001415 0.000000643 4 8 0.000000085 0.000000863 -0.000000774 5 1 0.000000119 0.000001262 -0.000000972 6 7 -0.000000510 0.000002677 -0.000000281 7 7 -0.000000173 0.000002035 -0.000000706 8 7 -0.000000243 0.000001833 -0.000000487 9 7 0.000000178 -0.000000592 -0.000000086 10 7 0.000000390 -0.000003615 0.000000856 11 6 -0.000000261 0.000002605 -0.000000762 12 6 -0.000000394 0.000002346 -0.000000132 13 6 -0.000000143 0.000001306 -0.000000332 14 6 -0.000000045 0.000001165 -0.000000349 15 6 -0.000000343 0.000000713 -0.000000045 16 6 -0.000000118 0.000000679 0.000000054 17 6 -0.000000291 0.000000824 0.000000451 18 6 -0.000000653 0.000000568 0.000001052 19 6 -0.000000598 0.000000990 0.000001053 20 6 -0.000000447 0.000000973 0.000000556 21 6 -0.000000038 0.000000322 0.000000159 22 6 0.000000193 -0.000000165 -0.000000355 23 6 0.000000485 -0.000000997 -0.000000607 24 6 0.000000291 -0.000001079 -0.000000258 25 6 0.000000377 -0.000001609 0.000000012 26 6 0.000000517 -0.000002092 -0.000000139 27 6 0.000000613 -0.000002529 -0.000000046 28 6 0.000000370 -0.000002626 0.000000516 29 6 0.000000143 -0.000002260 0.000000781 30 6 0.000000211 -0.000001575 0.000000525 31 6 0.000000500 -0.000003240 0.000000580 32 1 -0.000000250 0.000002795 -0.000000914 33 1 -0.000000556 0.000002278 0.000000108 34 1 -0.000000003 0.000000632 -0.000000319 35 1 -0.000000641 0.000000488 0.000001315 36 1 -0.000000179 0.000000334 0.000000119 37 1 0.000000649 -0.000001209 -0.000000921 38 1 0.000000706 -0.000002046 -0.000000640 39 1 0.000000740 -0.000002955 -0.000000243 40 1 0.000000047 -0.000002238 0.000001066 41 1 0.000000018 -0.000001310 0.000000679 42 1 -0.000000223 0.000001276 -0.000000064 43 1 -0.000000001 0.000001287 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000047 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.96D-11 DEPred=-5.09D-12 R=-7.77D+00 Trust test=-7.77D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.71552962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27928 0.72072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 0.00000 0.00000 -0.00000 0.00000 2.74884 R13 2.45717 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0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.899363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606830 5.318275 7.278275 2 9 0 -1.117589 7.949371 3.830022 3 9 0 3.886693 9.618557 3.858100 4 8 0 3.104093 5.630771 4.900758 5 1 0 3.259494 5.388349 3.966183 6 7 0 5.281259 7.428700 0.957490 7 7 0 4.376827 6.028882 2.470979 8 7 0 4.959887 7.077845 3.090269 9 7 0 2.045530 7.545525 8.477220 10 7 0 -0.362077 9.394119 15.463710 11 6 0 4.592463 6.286000 1.193330 12 6 0 5.490421 7.901357 2.173729 13 6 0 4.932935 7.176718 4.541275 14 6 0 3.528687 6.933773 5.059553 15 6 0 2.414501 8.012837 4.918588 16 6 0 1.056033 7.523330 4.579233 17 6 0 0.112343 8.380439 4.146421 18 6 0 0.347009 9.811570 4.260692 19 6 0 1.636148 10.187595 4.203211 20 6 0 2.660900 9.352325 4.356317 21 6 0 3.059348 7.586271 6.291725 22 6 0 2.276071 6.926761 7.357083 23 6 0 0.975926 5.536115 8.857417 24 6 0 1.308885 6.770026 9.345533 25 6 0 0.949585 7.317670 10.667247 26 6 0 0.334624 6.521068 11.642173 27 6 0 -0.006401 7.050533 12.876476 28 6 0 0.270961 8.394683 13.152903 29 6 0 0.890062 9.199497 12.190648 30 6 0 1.225441 8.659663 10.957976 31 6 0 -0.079699 8.948473 14.433012 32 1 0 4.240151 5.626636 0.413495 33 1 0 6.002638 8.815455 2.436785 34 1 0 0.824404 6.471845 4.695391 35 1 0 -0.477013 10.448596 4.576560 36 1 0 3.686052 8.378494 6.689136 37 1 0 0.399307 4.753534 9.328248 38 1 0 0.125918 5.475449 11.443472 39 1 0 -0.481463 6.430887 13.628537 40 1 0 1.103129 10.239271 12.412108 41 1 0 1.704696 9.273135 10.204434 42 1 0 5.314116 8.155706 4.821085 43 1 0 5.575876 6.399896 4.964201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948764 5.275397 0.000000 4 O 2.827019 4.934063 4.195478 0.000000 5 H 3.702183 5.073089 4.277818 0.977930 0.000000 6 N 7.609707 7.033335 3.892793 4.849945 4.159664 7 N 5.593562 5.976946 3.879447 2.771673 1.973411 8 N 5.646102 6.184053 2.862959 2.969152 2.552050 9 N 2.567210 5.636032 5.387357 4.192603 5.145539 10 N 9.353633 11.747374 12.360931 11.736826 12.702563 11 C 6.846681 6.505662 4.324934 4.048406 3.204886 12 C 6.914548 6.812592 2.890991 4.276307 3.808560 13 C 4.691263 6.140986 2.742978 2.421537 2.515829 14 C 3.350536 4.912338 2.963060 1.379605 1.912134 15 C 3.671664 3.696575 2.422874 2.479938 2.917023 16 C 3.528523 2.338260 3.594808 2.807082 3.128772 17 C 4.628050 1.341141 3.982686 4.132828 4.346222 18 C 5.557216 2.407968 3.567730 5.048789 5.304167 19 C 5.759093 3.568191 2.346883 4.837983 5.071903 20 C 5.091410 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861956 3.276769 2.400160 3.206098 22 C 1.743937 5.000281 4.699229 2.898058 3.851238 23 C 1.714405 5.956619 7.080400 4.493685 5.400063 24 C 2.543601 6.139990 6.698592 4.927139 5.886536 25 C 3.989321 7.170767 7.764353 6.382784 7.345898 26 C 4.702002 8.073331 9.099638 7.342293 8.292089 27 C 6.078083 9.158656 10.152932 8.677729 9.634430 28 C 6.764620 9.436233 10.048121 9.152254 10.117569 29 C 6.301511 8.688702 8.864917 8.413099 9.369145 30 C 4.985030 7.536712 7.642642 7.028045 7.982734 31 C 8.198353 10.700412 11.314152 10.583362 11.548992 32 H 7.358986 6.765584 5.284475 4.628842 3.693246 33 H 7.415754 7.306767 2.672514 4.961344 4.648543 34 H 2.934996 2.589070 4.469952 2.438557 2.763217 35 H 6.161319 2.685848 4.499675 6.011727 6.319821 36 H 3.746356 5.606572 3.097220 3.329707 4.066619 37 H 2.445289 6.537954 8.108812 5.261947 6.110270 38 H 4.423423 8.101309 9.425849 7.190324 8.107819 39 H 6.776777 9.935862 11.167071 9.469452 10.413584 40 H 7.129247 9.155732 9.016904 9.036731 9.975721 41 H 4.920660 7.095827 6.719849 6.584383 7.511639 42 H 5.275676 6.510884 2.259383 3.356463 3.551139 43 H 4.719975 6.963455 3.799550 2.589457 2.717516 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618919 6.142593 0.000000 10 N 15.688868 14.233521 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192210 14.598071 13 C 3.609480 2.431648 1.454621 4.895384 12.339109 14 C 4.488139 2.870346 2.438682 3.775506 11.377075 15 C 4.924410 3.711817 3.270466 3.608100 10.991676 16 C 5.565835 4.207824 4.201851 4.021678 11.134754 17 C 6.147584 5.150024 5.129415 4.815611 11.372496 18 C 6.398128 5.809581 5.488332 5.079276 11.233196 19 C 5.606519 5.273220 4.685769 5.041357 11.463915 20 C 4.703047 4.188578 3.472965 4.541481 11.511486 21 C 5.780639 4.331202 3.757641 2.409539 9.954888 22 C 7.087869 5.393827 5.042955 1.300279 8.874970 23 C 9.193836 7.252278 7.176968 2.307883 7.766438 24 C 9.304455 7.564460 7.249338 1.377683 6.863678 25 C 10.632739 8.976958 8.576167 2.459519 5.388706 26 C 11.809126 10.034563 9.738487 3.740807 4.831560 27 C 13.044715 11.337144 10.974271 4.879435 3.508943 28 C 13.219846 11.685832 11.179298 5.072689 2.596043 29 C 12.190249 10.801958 10.192241 4.226142 3.509796 30 C 10.861614 9.427691 8.851500 2.840423 4.833351 31 C 14.582157 13.094842 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182813 33 H 2.152160 3.226364 2.129239 7.332004 14.510177 34 H 5.895001 4.214728 4.477262 4.116573 11.220701 35 H 7.441447 6.893990 6.567412 5.477791 10.938701 36 H 6.024829 4.877571 4.033136 2.565618 9.716584 37 H 10.052839 8.029279 8.069306 3.351046 7.730371 38 H 11.846880 9.943950 9.783196 4.094969 5.635285 39 H 13.955646 12.176030 11.877792 5.845013 3.487529 40 H 12.512569 11.281424 10.571939 4.860837 3.489038 41 H 10.084628 8.801806 8.125694 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125111 43 H 4.147164 2.791331 2.085828 5.110490 12.428369 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621132 1.516426 0.000000 15 C 4.647905 4.124070 2.680292 1.557453 0.000000 16 C 5.049917 5.058967 3.892550 2.586948 1.483312 17 C 5.760112 5.748457 4.984271 3.820740 2.455872 18 C 6.313654 5.870180 5.296403 4.363825 2.818296 19 C 5.746445 4.919462 4.477552 3.860361 2.418093 20 C 4.810174 3.856837 3.151130 2.664018 1.473462 21 C 5.480399 4.792419 2.596562 1.471149 1.575846 22 C 6.615746 6.176491 3.879456 2.616818 2.673010 23 C 8.507637 8.405160 6.081001 4.784747 4.870115 24 C 8.801964 8.378539 6.031586 4.829488 4.729144 25 C 10.202451 9.648821 7.308521 6.184285 5.972966 26 C 11.285511 10.869170 8.485109 7.328250 7.194294 27 C 12.578949 12.061830 9.689610 8.579905 8.373457 28 C 12.890047 12.166692 9.868008 8.845866 8.517307 29 C 11.963997 11.098970 8.885345 7.934000 7.524290 30 C 10.598086 9.794288 7.557690 6.563157 6.189221 31 C 14.290103 13.506025 11.229963 10.244081 9.880320 32 H 1.080290 3.136232 4.463326 4.878591 5.415054 33 H 3.151653 1.080343 2.873779 4.066949 4.436019 34 H 5.147546 5.493086 4.171405 2.767514 2.225507 35 H 7.380585 6.918980 6.322496 5.350971 3.796151 36 H 5.950125 4.885929 2.759037 2.183466 2.210291 37 H 9.279434 9.328203 7.024294 5.724353 5.842018 38 H 11.210371 10.981396 8.581495 7.379699 7.365464 39 H 13.431310 13.001473 10.604258 9.474264 9.314097 40 H 12.396160 11.381502 9.273438 8.418415 7.926510 41 H 9.922810 8.983636 6.847471 5.938801 5.480177 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898659 3.169925 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730666 4.053866 3.626882 2.650190 22 C 3.092060 4.135607 4.650918 4.581424 3.877635 23 C 4.717870 5.570407 6.309115 6.613153 6.136977 24 C 4.832082 5.572782 6.002649 6.183069 5.778277 25 C 6.092417 6.659702 6.901202 7.105744 6.848085 26 C 7.170082 7.726122 8.081696 8.394971 8.155444 27 C 8.378338 8.831569 9.054278 9.368279 9.219862 28 C 8.653520 9.007890 9.004708 9.229044 9.165632 29 C 7.795557 8.123133 7.972060 8.082829 8.033427 30 C 6.481382 6.907549 6.852163 6.937586 6.791334 31 C 10.020872 10.304053 10.217784 10.446453 10.450539 32 H 5.575789 6.209425 6.889931 6.476506 5.649836 33 H 5.543335 6.148794 6.025364 4.906044 3.891021 34 H 1.082944 2.109770 3.401563 3.835097 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385978 4.370383 3.695237 2.727879 37 H 5.536805 6.331518 7.160069 7.571315 7.140293 38 H 7.223345 7.854050 8.393042 8.769635 8.466644 39 H 9.243767 9.698654 9.993593 10.365033 10.216815 40 H 8.290506 8.529860 8.197575 8.226346 8.252823 41 H 5.926674 6.327086 6.120563 6.070882 5.926303 42 H 4.311573 5.250154 5.265745 4.247092 2.947450 43 H 4.673252 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332213 9.053352 9.470003 10.900774 33 H 5.003440 6.454750 8.788994 8.599180 9.773291 34 H 2.963984 3.065761 4.268608 4.684811 6.032758 35 H 4.862154 5.264418 6.676019 6.282070 6.995309 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199404 7.343640 43 H 3.082648 4.110010 6.087921 6.127012 7.400650 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627512 12.754990 11.378656 33 H 11.051233 12.174180 12.159949 11.019245 9.770188 34 H 6.964201 8.243499 8.690980 7.976420 6.645852 35 H 8.124477 8.980920 8.850519 7.836037 6.842594 36 H 6.262162 7.326723 7.310499 6.225612 4.935247 37 H 2.912491 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602012 9.716925 9.742161 8.658649 7.391391 43 H 8.490036 9.705114 9.958722 9.056276 7.743266 31 32 33 34 35 31 C 0.000000 32 H 15.041362 0.000000 33 H 13.450724 4.167569 0.000000 34 H 10.088229 5.542232 6.116201 0.000000 35 H 9.977869 7.926792 7.016527 4.185971 0.000000 36 H 8.629796 6.874839 4.862097 3.974841 5.106800 37 H 6.624619 9.746139 9.766718 4.959503 7.468615 38 H 4.587105 11.773282 11.261079 6.856915 8.500011 39 H 2.673357 14.056237 13.152378 9.028182 9.903550 40 H 2.673816 13.231932 11.204442 8.591794 7.996029 41 H 4.601125 10.751184 8.889215 6.242731 6.149352 42 H 11.050378 5.193886 2.567921 4.796738 6.233322 43 H 11.319857 4.805312 3.522057 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611047 2.251682 0.000000 39 H 8.325662 4.699123 2.460952 0.000000 40 H 6.548771 6.332367 4.958548 4.300514 0.000000 41 H 4.133216 4.785241 4.295367 4.958039 2.483773 42 H 2.487938 7.486296 8.829336 10.683396 8.927334 43 H 3.234452 6.967946 8.516900 10.571804 9.498294 41 42 43 41 H 0.000000 42 H 6.577005 0.000000 43 H 7.120503 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5489450162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000015 -0.000009 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2232 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2478 1673. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000000201 -0.000000810 2 9 -0.000000346 0.000000612 0.000000389 3 9 -0.000000591 0.000001426 0.000000661 4 8 0.000000098 0.000000890 -0.000000791 5 1 0.000000132 0.000001260 -0.000000952 6 7 -0.000000514 0.000002706 -0.000000293 7 7 -0.000000089 0.000002000 -0.000000745 8 7 -0.000000251 0.000001877 -0.000000450 9 7 0.000000172 -0.000000632 0.000000003 10 7 0.000000446 -0.000003641 0.000000876 11 6 -0.000000219 0.000002541 -0.000000736 12 6 -0.000000481 0.000002366 -0.000000152 13 6 -0.000000147 0.000001314 -0.000000369 14 6 -0.000000032 0.000001044 -0.000000348 15 6 -0.000000315 0.000000771 0.000000048 16 6 -0.000000161 0.000000686 0.000000100 17 6 -0.000000309 0.000000802 0.000000461 18 6 -0.000000601 0.000000615 0.000000979 19 6 -0.000000633 0.000000942 0.000001024 20 6 -0.000000481 0.000001018 0.000000612 21 6 -0.000000030 0.000000345 0.000000046 22 6 0.000000157 -0.000000146 -0.000000302 23 6 0.000000461 -0.000000924 -0.000000634 24 6 0.000000342 -0.000001054 -0.000000245 25 6 0.000000356 -0.000001610 0.000000004 26 6 0.000000568 -0.000002072 -0.000000236 27 6 0.000000611 -0.000002655 -0.000000045 28 6 0.000000410 -0.000002663 0.000000452 29 6 0.000000203 -0.000002179 0.000000673 30 6 0.000000164 -0.000001660 0.000000469 31 6 0.000000404 -0.000003141 0.000000771 32 1 -0.000000224 0.000002775 -0.000000913 33 1 -0.000000588 0.000002299 0.000000120 34 1 -0.000000009 0.000000616 -0.000000306 35 1 -0.000000655 0.000000481 0.000001282 36 1 -0.000000167 0.000000335 0.000000138 37 1 0.000000647 -0.000001195 -0.000000929 38 1 0.000000720 -0.000002032 -0.000000622 39 1 0.000000758 -0.000002959 -0.000000201 40 1 0.000000037 -0.000002221 0.000001088 41 1 -0.000000010 -0.000001307 0.000000678 42 1 -0.000000243 0.000001286 -0.000000058 43 1 0.000000006 0.000001283 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000035 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -4.96D-11 DEPred=-8.90D-12 R= 5.57D+00 Trust test= 5.57D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.96911567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56957 0.43043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 -0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 -0.00000 -0.00000 2.74884 R13 2.45717 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-0.00000 0.00000 0.00000 -0.00105 D109 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.920903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606823 5.318278 7.278273 2 9 0 -1.117588 7.949370 3.830010 3 9 0 3.886694 9.618559 3.858104 4 8 0 3.104091 5.630772 4.900759 5 1 0 3.259496 5.388349 3.966185 6 7 0 5.281260 7.428699 0.957492 7 7 0 4.376832 6.028879 2.470982 8 7 0 4.959888 7.077845 3.090272 9 7 0 2.045527 7.545526 8.477220 10 7 0 -0.362068 9.394115 15.463716 11 6 0 4.592468 6.285997 1.193333 12 6 0 5.490419 7.901358 2.173731 13 6 0 4.932934 7.176719 4.541278 14 6 0 3.528685 6.933774 5.059554 15 6 0 2.414499 8.012838 4.918586 16 6 0 1.056032 7.523331 4.579228 17 6 0 0.112343 8.380438 4.146412 18 6 0 0.347009 9.811570 4.260682 19 6 0 1.636148 10.187596 4.203205 20 6 0 2.660899 9.352326 4.356316 21 6 0 3.059344 7.586273 6.291724 22 6 0 2.276066 6.926762 7.357082 23 6 0 0.975921 5.536118 8.857416 24 6 0 1.308881 6.770027 9.345532 25 6 0 0.949584 7.317670 10.667248 26 6 0 0.334626 6.521067 11.642174 27 6 0 -0.006397 7.050532 12.876479 28 6 0 0.270966 8.394681 13.152906 29 6 0 0.890065 9.199495 12.190651 30 6 0 1.225441 8.659663 10.957978 31 6 0 -0.079692 8.948470 14.433017 32 1 0 4.240159 5.626631 0.413498 33 1 0 6.002632 8.815459 2.436787 34 1 0 0.824403 6.471845 4.695387 35 1 0 -0.477015 10.448596 4.576546 36 1 0 3.686048 8.378496 6.689135 37 1 0 0.399301 4.753536 9.328247 38 1 0 0.125918 5.475448 11.443472 39 1 0 -0.481457 6.430884 13.628540 40 1 0 1.103133 10.239269 12.412112 41 1 0 1.704695 9.273135 10.204435 42 1 0 5.314114 8.155707 4.821088 43 1 0 5.575874 6.399897 4.964205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948763 5.275397 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702183 5.073089 4.277819 0.977930 0.000000 6 N 7.609706 7.033328 3.892794 4.849944 4.159663 7 N 5.593563 5.976946 3.879452 2.771673 1.973411 8 N 5.646102 6.184050 2.862960 2.969152 2.552049 9 N 2.567210 5.636039 5.387355 4.192602 5.145539 10 N 9.353633 11.747392 12.360929 11.736826 12.702563 11 C 6.846681 6.505659 4.324938 4.048405 3.204886 12 C 6.914547 6.812585 2.890990 4.276306 3.808559 13 C 4.691263 6.140985 2.742978 2.421537 2.515829 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671664 3.696575 2.422874 2.479938 2.917024 16 C 3.528522 2.338260 3.594808 2.807081 3.128773 17 C 4.628050 1.341141 3.982686 4.132827 4.346223 18 C 5.557216 2.407968 3.567730 5.048789 5.304168 19 C 5.759093 3.568191 2.346883 4.837983 5.071904 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861958 3.276767 2.400160 3.206098 22 C 1.743937 5.000285 4.699227 2.898058 3.851238 23 C 1.714405 5.956624 7.080398 4.493685 5.400064 24 C 2.543601 6.139999 6.698591 4.927138 5.886536 25 C 3.989321 7.170779 7.764351 6.382784 7.345899 26 C 4.702002 8.073344 9.099637 7.342292 8.292088 27 C 6.078083 9.158671 10.152931 8.677728 9.634430 28 C 6.764620 9.436248 10.048120 9.152253 10.117569 29 C 6.301511 8.688717 8.864916 8.413098 9.369145 30 C 4.985030 7.536725 7.642640 7.028044 7.982734 31 C 8.198353 10.700429 11.314151 10.583361 11.548992 32 H 7.358986 6.765583 5.284480 4.628841 3.693245 33 H 7.415753 7.306758 2.672509 4.961343 4.648541 34 H 2.934996 2.589070 4.469952 2.438557 2.763218 35 H 6.161320 2.685848 4.499675 6.011727 6.319822 36 H 3.746357 5.606573 3.097217 3.329707 4.066619 37 H 2.445289 6.537959 8.108811 5.261947 6.110271 38 H 4.423423 8.101321 9.425848 7.190323 8.107819 39 H 6.776777 9.935877 11.167069 9.469452 10.413584 40 H 7.129247 9.155747 9.016903 9.036731 9.975721 41 H 4.920660 7.095839 6.719848 6.584383 7.511640 42 H 5.275677 6.510883 2.259381 3.356463 3.551139 43 H 4.719976 6.963454 3.799549 2.589457 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187180 6.618920 6.142592 0.000000 10 N 15.688867 14.233521 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422440 12 C 1.321511 2.198775 1.341523 7.192209 14.598069 13 C 3.609480 2.431648 1.454621 4.895383 12.339106 14 C 4.488138 2.870347 2.438682 3.775505 11.377074 15 C 4.924408 3.711820 3.270466 3.608101 10.991679 16 C 5.565831 4.207826 4.201850 4.021682 11.134761 17 C 6.147578 5.150026 5.129413 4.815618 11.372510 18 C 6.398122 5.809583 5.488330 5.079282 11.233211 19 C 5.606515 5.273223 4.685768 5.041361 11.463925 20 C 4.703045 4.188581 3.472965 4.541482 11.511491 21 C 5.780638 4.331203 3.757641 2.409539 9.954887 22 C 7.087868 5.393828 5.042955 1.300279 8.874970 23 C 9.193835 7.252279 7.176968 2.307883 7.766438 24 C 9.304453 7.564461 7.249337 1.377683 6.863678 25 C 10.632738 8.976959 8.576166 2.459519 5.388706 26 C 11.809124 10.034563 9.738485 3.740807 4.831560 27 C 13.044714 11.337144 10.974269 4.879435 3.508943 28 C 13.219845 11.685832 11.179297 5.072689 2.596043 29 C 12.190248 10.801959 10.192240 4.226142 3.509796 30 C 10.861613 9.427692 8.851499 2.840423 4.833351 31 C 14.582156 13.094842 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182814 33 H 2.152160 3.226364 2.129239 7.332001 14.510173 34 H 5.894998 4.214730 4.477261 4.116576 11.220708 35 H 7.441442 6.893992 6.567411 5.477799 10.938721 36 H 6.024828 4.877572 4.033136 2.565618 9.716583 37 H 10.052838 8.029280 8.069306 3.351046 7.730371 38 H 11.846878 9.943950 9.783195 4.094969 5.635285 39 H 13.955644 12.176029 11.877790 5.845013 3.487529 40 H 12.512568 11.281425 10.571938 4.860837 3.489038 41 H 10.084627 8.801807 8.125694 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125107 43 H 4.147165 2.791329 2.085828 5.110488 12.428364 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621131 1.516426 0.000000 15 C 4.647906 4.124068 2.680292 1.557453 0.000000 16 C 5.049917 5.058963 3.892550 2.586948 1.483312 17 C 5.760111 5.748451 4.984270 3.820740 2.455872 18 C 6.313653 5.870174 5.296403 4.363825 2.818296 19 C 5.746446 4.919457 4.477552 3.860361 2.418093 20 C 4.810176 3.856834 3.151130 2.664018 1.473462 21 C 5.480399 4.792418 2.596562 1.471149 1.575846 22 C 6.615746 6.176489 3.879455 2.616818 2.673010 23 C 8.507637 8.405159 6.081001 4.784747 4.870116 24 C 8.801964 8.378538 6.031585 4.829488 4.729146 25 C 10.202452 9.648819 7.308519 6.184285 5.972969 26 C 11.285511 10.869168 8.485107 7.328249 7.194296 27 C 12.578949 12.061828 9.689607 8.579904 8.373460 28 C 12.890047 12.166690 9.868005 8.845866 8.517310 29 C 11.963998 11.098968 8.885343 7.934000 7.524293 30 C 10.598086 9.794286 7.557689 6.563157 6.189224 31 C 14.290103 13.506023 11.229961 10.244081 9.880323 32 H 1.080290 3.136232 4.463325 4.878591 5.415056 33 H 3.151653 1.080343 2.873779 4.066947 4.436014 34 H 5.147546 5.493082 4.171405 2.767514 2.225507 35 H 7.380583 6.918974 6.322497 5.350972 3.796151 36 H 5.950125 4.885928 2.759037 2.183465 2.210291 37 H 9.279434 9.328202 7.024294 5.724353 5.842018 38 H 11.210370 10.981394 8.581492 7.379699 7.365466 39 H 13.431310 13.001471 10.604256 9.474264 9.314099 40 H 12.396161 11.381500 9.273436 8.418415 7.926513 41 H 9.922811 8.983634 6.847469 5.938801 5.480180 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898658 3.169926 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092062 4.135610 4.650921 4.581426 3.877635 23 C 4.717873 5.570411 6.309119 6.613155 6.136978 24 C 4.832086 5.572789 6.002656 6.183074 5.778278 25 C 6.092423 6.659711 6.901212 7.105751 6.848087 26 C 7.170088 7.726132 8.081707 8.394978 8.155447 27 C 8.378345 8.831581 9.054291 9.368287 9.219865 28 C 8.653527 9.007902 9.004721 9.229053 9.165635 29 C 7.795564 8.123145 7.972073 8.082837 8.033431 30 C 6.481388 6.907559 6.852174 6.937594 6.791337 31 C 10.020880 10.304066 10.217798 10.446462 10.450543 32 H 5.575790 6.209425 6.889931 6.476508 5.649838 33 H 5.543329 6.148786 6.025355 4.906035 3.891015 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385979 4.370385 3.695237 2.727879 37 H 5.536807 6.331522 7.160073 7.571317 7.140294 38 H 7.223350 7.854059 8.393051 8.769641 8.466646 39 H 9.243774 9.698666 9.993606 10.365041 10.216818 40 H 8.290513 8.529872 8.197588 8.226355 8.252827 41 H 5.926679 6.327095 6.120573 6.070889 5.926305 42 H 4.311573 5.250154 5.265745 4.247092 2.947450 43 H 4.673251 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332213 9.053352 9.470004 10.900775 33 H 5.003437 6.454748 8.788992 8.599177 9.773288 34 H 2.963984 3.065762 4.268610 4.684815 6.032763 35 H 4.862156 5.264422 6.676025 6.282079 6.995322 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199403 7.343638 43 H 3.082648 4.110009 6.087920 6.127010 7.400646 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922096 13.243361 13.627513 12.754991 11.378658 33 H 11.051230 12.174176 12.159945 11.019241 9.770185 34 H 6.964206 8.243505 8.690986 7.976426 6.645858 35 H 8.124490 8.980936 8.850536 7.836054 6.842609 36 H 6.262161 7.326722 7.310498 6.225610 4.935246 37 H 2.912492 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716922 9.742159 8.658647 7.391389 43 H 8.490032 9.705109 9.958717 9.056272 7.743263 31 32 33 34 35 31 C 0.000000 32 H 15.041364 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088236 5.542233 6.116196 0.000000 35 H 9.977888 7.926792 7.016518 4.185971 0.000000 36 H 8.629795 6.874840 4.862095 3.974841 5.106803 37 H 6.624619 9.746139 9.766716 4.959505 7.468620 38 H 4.587105 11.773282 11.261076 6.856920 8.500024 39 H 2.673357 14.056238 13.152375 9.028188 9.903566 40 H 2.673816 13.231935 11.204438 8.591800 7.996047 41 H 4.601125 10.751187 8.889212 6.242736 6.149365 42 H 11.050375 5.193886 2.567922 4.796738 6.233323 43 H 11.319852 4.805310 3.522059 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611046 2.251683 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548770 6.332367 4.958548 4.300514 0.000000 41 H 4.133215 4.785241 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829334 10.683393 8.927331 43 H 3.234452 6.967946 8.516897 10.571799 9.498290 41 42 43 41 H 0.000000 42 H 6.577004 0.000000 43 H 7.120501 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267958 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5487642262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1797 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2315 1626. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000000237 -0.000000804 2 9 -0.000000352 0.000000627 0.000000425 3 9 -0.000000623 0.000001413 0.000000594 4 8 0.000000101 0.000000877 -0.000000806 5 1 0.000000111 0.000001279 -0.000000941 6 7 -0.000000497 0.000002694 -0.000000315 7 7 -0.000000201 0.000002087 -0.000000764 8 7 -0.000000186 0.000001841 -0.000000411 9 7 0.000000126 -0.000000626 0.000000024 10 7 0.000000405 -0.000003627 0.000000846 11 6 -0.000000253 0.000002546 -0.000000755 12 6 -0.000000436 0.000002331 -0.000000145 13 6 -0.000000117 0.000001322 -0.000000373 14 6 -0.000000023 0.000001043 -0.000000377 15 6 -0.000000299 0.000000699 0.000000030 16 6 -0.000000156 0.000000691 0.000000062 17 6 -0.000000331 0.000000737 0.000000492 18 6 -0.000000623 0.000000659 0.000000990 19 6 -0.000000629 0.000000983 0.000001019 20 6 -0.000000415 0.000001039 0.000000658 21 6 -0.000000063 0.000000362 0.000000026 22 6 0.000000155 -0.000000155 -0.000000282 23 6 0.000000484 -0.000000901 -0.000000635 24 6 0.000000338 -0.000001033 -0.000000239 25 6 0.000000377 -0.000001613 0.000000011 26 6 0.000000584 -0.000002055 -0.000000282 27 6 0.000000567 -0.000002726 -0.000000079 28 6 0.000000399 -0.000002679 0.000000385 29 6 0.000000242 -0.000002132 0.000000613 30 6 0.000000190 -0.000001715 0.000000459 31 6 0.000000397 -0.000003093 0.000000933 32 1 -0.000000248 0.000002787 -0.000000916 33 1 -0.000000562 0.000002286 0.000000129 34 1 -0.000000005 0.000000623 -0.000000313 35 1 -0.000000649 0.000000466 0.000001318 36 1 -0.000000152 0.000000345 0.000000152 37 1 0.000000654 -0.000001197 -0.000000927 38 1 0.000000714 -0.000002022 -0.000000619 39 1 0.000000731 -0.000002951 -0.000000188 40 1 0.000000037 -0.000002216 0.000001104 41 1 0.000000005 -0.000001315 0.000000691 42 1 -0.000000247 0.000001280 -0.000000054 43 1 0.000000013 0.000001275 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000039 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.27D-11 DEPred=-3.92D-12 R= 5.80D+00 Trust test= 5.80D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.03884784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51868 0.48132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 -0.00000 -0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 0.00000 -0.00000 0.00000 -0.00000 2.53511 R12 2.74884 0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 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0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.998832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606827 5.318277 7.278274 2 9 0 -1.117588 7.949370 3.830016 3 9 0 3.886694 9.618558 3.858103 4 8 0 3.104092 5.630772 4.900758 5 1 0 3.259495 5.388349 3.966184 6 7 0 5.281258 7.428700 0.957491 7 7 0 4.376829 6.028880 2.470980 8 7 0 4.959887 7.077845 3.090270 9 7 0 2.045529 7.545525 8.477220 10 7 0 -0.362074 9.394117 15.463713 11 6 0 4.592464 6.285998 1.193332 12 6 0 5.490419 7.901358 2.173730 13 6 0 4.932934 7.176718 4.541276 14 6 0 3.528686 6.933773 5.059554 15 6 0 2.414501 8.012837 4.918587 16 6 0 1.056033 7.523331 4.579231 17 6 0 0.112343 8.380438 4.146417 18 6 0 0.347009 9.811570 4.260687 19 6 0 1.636148 10.187596 4.203208 20 6 0 2.660900 9.352326 4.356317 21 6 0 3.059346 7.586272 6.291725 22 6 0 2.276069 6.926761 7.357082 23 6 0 0.975924 5.536117 8.857417 24 6 0 1.308884 6.770027 9.345533 25 6 0 0.949585 7.317670 10.667248 26 6 0 0.334625 6.521067 11.642173 27 6 0 -0.006399 7.050532 12.876477 28 6 0 0.270963 8.394682 13.152905 29 6 0 0.890064 9.199496 12.190649 30 6 0 1.225441 8.659663 10.957977 31 6 0 -0.079697 8.948472 14.433014 32 1 0 4.240154 5.626634 0.413496 33 1 0 6.002634 8.815457 2.436785 34 1 0 0.824404 6.471845 4.695389 35 1 0 -0.477013 10.448596 4.576552 36 1 0 3.686050 8.378495 6.689136 37 1 0 0.399305 4.753535 9.328248 38 1 0 0.125917 5.475449 11.443472 39 1 0 -0.481461 6.430886 13.628538 40 1 0 1.103131 10.239270 12.412110 41 1 0 1.704696 9.273135 10.204435 42 1 0 5.314116 8.155706 4.821086 43 1 0 5.575875 6.399896 4.964203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122067 0.000000 3 F 5.948763 5.275397 0.000000 4 O 2.827019 4.934062 4.195478 0.000000 5 H 3.702183 5.073089 4.277818 0.977930 0.000000 6 N 7.609706 7.033330 3.892794 4.849944 4.159663 7 N 5.593562 5.976946 3.879450 2.771673 1.973411 8 N 5.646102 6.184051 2.862959 2.969152 2.552049 9 N 2.567210 5.636036 5.387355 4.192602 5.145539 10 N 9.353633 11.747382 12.360930 11.736826 12.702563 11 C 6.846681 6.505660 4.324936 4.048405 3.204886 12 C 6.914547 6.812587 2.890990 4.276307 3.808560 13 C 4.691263 6.140985 2.742978 2.421537 2.515829 14 C 3.350536 4.912338 2.963059 1.379605 1.912134 15 C 3.671664 3.696575 2.422874 2.479938 2.917024 16 C 3.528522 2.338260 3.594808 2.807081 3.128773 17 C 4.628050 1.341141 3.982686 4.132827 4.346222 18 C 5.557216 2.407968 3.567730 5.048789 5.304167 19 C 5.759093 3.568191 2.346883 4.837983 5.071904 20 C 5.091410 4.064757 1.349692 3.787189 4.027857 21 C 2.868256 4.861957 3.276767 2.400160 3.206098 22 C 1.743937 5.000283 4.699227 2.898058 3.851238 23 C 1.714405 5.956621 7.080399 4.493685 5.400063 24 C 2.543601 6.139995 6.698591 4.927139 5.886536 25 C 3.989321 7.170773 7.764351 6.382784 7.345898 26 C 4.702002 8.073337 9.099637 7.342292 8.292088 27 C 6.078083 9.158663 10.152931 8.677728 9.634430 28 C 6.764620 9.436240 10.048120 9.152253 10.117569 29 C 6.301511 8.688709 8.864916 8.413098 9.369145 30 C 4.985030 7.536719 7.642640 7.028044 7.982734 31 C 8.198353 10.700420 11.314151 10.583362 11.548992 32 H 7.358985 6.765582 5.284478 4.628841 3.693246 33 H 7.415753 7.306761 2.672511 4.961343 4.648542 34 H 2.934996 2.589070 4.469952 2.438557 2.763218 35 H 6.161320 2.685848 4.499675 6.011727 6.319822 36 H 3.746357 5.606572 3.097218 3.329707 4.066619 37 H 2.445289 6.537956 8.108811 5.261947 6.110270 38 H 4.423423 8.101314 9.425848 7.190323 8.107819 39 H 6.776777 9.935869 11.167069 9.469452 10.413584 40 H 7.129247 9.155740 9.016903 9.036731 9.975721 41 H 4.920660 7.095833 6.719848 6.584383 7.511640 42 H 5.275676 6.510884 2.259382 3.356463 3.551139 43 H 4.719975 6.963454 3.799549 2.589457 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618919 6.142593 0.000000 10 N 15.688867 14.233521 13.667132 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192209 14.598070 13 C 3.609480 2.431648 1.454621 4.895384 12.339108 14 C 4.488138 2.870347 2.438682 3.775505 11.377075 15 C 4.924409 3.711819 3.270466 3.608101 10.991678 16 C 5.565832 4.207825 4.201850 4.021680 11.134757 17 C 6.147580 5.150024 5.129413 4.815615 11.372502 18 C 6.398124 5.809582 5.488331 5.079279 11.233203 19 C 5.606516 5.273221 4.685768 5.041360 11.463920 20 C 4.703045 4.188580 3.472965 4.541481 11.511488 21 C 5.780638 4.331203 3.757641 2.409539 9.954888 22 C 7.087868 5.393828 5.042955 1.300279 8.874971 23 C 9.193835 7.252278 7.176968 2.307883 7.766438 24 C 9.304454 7.564460 7.249337 1.377683 6.863678 25 C 10.632738 8.976959 8.576167 2.459519 5.388706 26 C 11.809125 10.034563 9.738486 3.740807 4.831560 27 C 13.044714 11.337144 10.974270 4.879435 3.508943 28 C 13.219845 11.685832 11.179298 5.072689 2.596043 29 C 12.190249 10.801958 10.192241 4.226142 3.509797 30 C 10.861613 9.427692 8.851500 2.840423 4.833351 31 C 14.582156 13.094842 12.552072 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574507 16.182813 33 H 2.152160 3.226364 2.129239 7.332002 14.510176 34 H 5.894998 4.214729 4.477261 4.116574 11.220704 35 H 7.441443 6.893991 6.567411 5.477796 10.938711 36 H 6.024828 4.877571 4.033136 2.565618 9.716584 37 H 10.052838 8.029279 8.069306 3.351046 7.730371 38 H 11.846878 9.943950 9.783196 4.094969 5.635285 39 H 13.955645 12.176030 11.877791 5.845013 3.487529 40 H 12.512568 11.281425 10.571939 4.860837 3.489038 41 H 10.084627 8.801807 8.125694 2.466591 5.652096 42 H 3.931538 3.305283 2.069538 4.941993 12.125110 43 H 4.147165 2.791330 2.085828 5.110489 12.428367 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621132 1.516426 0.000000 15 C 4.647906 4.124069 2.680292 1.557453 0.000000 16 C 5.049916 5.058964 3.892550 2.586948 1.483312 17 C 5.760111 5.748452 4.984271 3.820740 2.455872 18 C 6.313653 5.870175 5.296403 4.363825 2.818296 19 C 5.746445 4.919458 4.477552 3.860361 2.418093 20 C 4.810175 3.856834 3.151130 2.664018 1.473462 21 C 5.480399 4.792418 2.596562 1.471149 1.575846 22 C 6.615745 6.176490 3.879456 2.616818 2.673010 23 C 8.507637 8.405159 6.081001 4.784747 4.870116 24 C 8.801964 8.378538 6.031585 4.829488 4.729145 25 C 10.202451 9.648820 7.308521 6.184285 5.972967 26 C 11.285511 10.869169 8.485109 7.328249 7.194295 27 C 12.578949 12.061829 9.689609 8.579904 8.373458 28 C 12.890047 12.166691 9.868007 8.845866 8.517309 29 C 11.963997 11.098969 8.885344 7.934000 7.524291 30 C 10.598086 9.794287 7.557690 6.563157 6.189222 31 C 14.290103 13.506024 11.229963 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415055 33 H 3.151653 1.080343 2.873779 4.066948 4.436016 34 H 5.147545 5.493083 4.171405 2.767514 2.225507 35 H 7.380583 6.918976 6.322497 5.350971 3.796151 36 H 5.950125 4.885928 2.759037 2.183466 2.210291 37 H 9.279434 9.328202 7.024294 5.724353 5.842018 38 H 11.210370 10.981395 8.581494 7.379699 7.365465 39 H 13.431310 13.001472 10.604258 9.474264 9.314098 40 H 12.396161 11.381501 9.273438 8.418415 7.926511 41 H 9.922811 8.983635 6.847470 5.938801 5.480179 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898658 3.169926 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730667 4.053867 3.626883 2.650190 22 C 3.092061 4.135609 4.650920 4.581426 3.877635 23 C 4.717871 5.570409 6.309117 6.613154 6.136978 24 C 4.832083 5.572786 6.002653 6.183072 5.778277 25 C 6.092420 6.659707 6.901207 7.105748 6.848086 26 C 7.170085 7.726127 8.081702 8.394974 8.155445 27 C 8.378341 8.831575 9.054284 9.368283 9.219863 28 C 8.653523 9.007896 9.004715 9.229048 9.165633 29 C 7.795560 8.123139 7.972067 8.082833 8.033429 30 C 6.481385 6.907554 6.852169 6.937590 6.791336 31 C 10.020876 10.304059 10.217791 10.446458 10.450541 32 H 5.575789 6.209424 6.889930 6.476506 5.649837 33 H 5.543331 6.148788 6.025358 4.906038 3.891017 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695237 2.727879 37 H 5.536806 6.331520 7.160071 7.571316 7.140293 38 H 7.223347 7.854054 8.393046 8.769637 8.466645 39 H 9.243770 9.698659 9.993599 10.365037 10.216816 40 H 8.290509 8.529866 8.197582 8.226351 8.252825 41 H 5.926677 6.327091 6.120569 6.070886 5.926304 42 H 4.311573 5.250154 5.265746 4.247093 2.947451 43 H 4.673251 5.868688 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332213 9.053352 9.470003 10.900774 33 H 5.003438 6.454749 8.788993 8.599178 9.773290 34 H 2.963984 3.065761 4.268608 4.684812 6.032760 35 H 4.862155 5.264421 6.676023 6.282075 6.995316 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751548 4.143828 6.478743 6.199403 7.343639 43 H 3.082648 4.110010 6.087921 6.127011 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922095 13.243360 13.627512 12.754990 11.378657 33 H 11.051232 12.174178 12.159947 11.019243 9.770187 34 H 6.964203 8.243501 8.690982 7.976423 6.645855 35 H 8.124484 8.980928 8.850528 7.836046 6.842603 36 H 6.262162 7.326723 7.310499 6.225611 4.935247 37 H 2.912491 4.246260 5.282275 5.310438 4.312349 38 H 1.084601 2.133519 3.386019 3.874368 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874644 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602011 9.716924 9.742161 8.658648 7.391391 43 H 8.490034 9.705112 9.958720 9.056275 7.743265 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450723 4.167569 0.000000 34 H 10.088232 5.542232 6.116198 0.000000 35 H 9.977879 7.926791 7.016521 4.185971 0.000000 36 H 8.629796 6.874840 4.862096 3.974841 5.106802 37 H 6.624619 9.746138 9.766717 4.959504 7.468618 38 H 4.587105 11.773281 11.261077 6.856917 8.500018 39 H 2.673357 14.056237 13.152376 9.028185 9.903558 40 H 2.673816 13.231933 11.204440 8.591797 7.996039 41 H 4.601125 10.751185 8.889213 6.242734 6.149360 42 H 11.050378 5.193886 2.567922 4.796738 6.233323 43 H 11.319855 4.805311 3.522059 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611047 2.251682 0.000000 39 H 8.325662 4.699123 2.460952 0.000000 40 H 6.548771 6.332367 4.958548 4.300514 0.000000 41 H 4.133216 4.785241 4.295367 4.958039 2.483773 42 H 2.487939 7.486297 8.829336 10.683395 8.927333 43 H 3.234453 6.967946 8.516899 10.571802 9.498292 41 42 43 41 H 0.000000 42 H 6.577005 0.000000 43 H 7.120503 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267960 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488769433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2479 2425. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2749 1308. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 1 cycles NFock= 1 Conv=0.99D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 -0.000000199 -0.000000813 2 9 -0.000000301 0.000000599 0.000000322 3 9 -0.000000532 0.000001453 0.000000730 4 8 0.000000111 0.000000890 -0.000000816 5 1 0.000000143 0.000001267 -0.000000911 6 7 -0.000000479 0.000002720 -0.000000303 7 7 -0.000000003 0.000001938 -0.000000763 8 7 -0.000000296 0.000001944 -0.000000447 9 7 0.000000191 -0.000000615 0.000000045 10 7 0.000000575 -0.000003643 0.000001015 11 6 -0.000000143 0.000002447 -0.000000718 12 6 -0.000000593 0.000002435 -0.000000148 13 6 -0.000000155 0.000001356 -0.000000373 14 6 -0.000000025 0.000000965 -0.000000359 15 6 -0.000000318 0.000000737 0.000000137 16 6 -0.000000192 0.000000676 0.000000128 17 6 -0.000000323 0.000000757 0.000000459 18 6 -0.000000590 0.000000676 0.000000925 19 6 -0.000000667 0.000000900 0.000001025 20 6 -0.000000501 0.000001082 0.000000569 21 6 -0.000000082 0.000000380 -0.000000011 22 6 0.000000114 -0.000000156 -0.000000331 23 6 0.000000471 -0.000000923 -0.000000666 24 6 0.000000340 -0.000001070 -0.000000256 25 6 0.000000339 -0.000001607 -0.000000031 26 6 0.000000536 -0.000002082 -0.000000176 27 6 0.000000685 -0.000002370 0.000000063 28 6 0.000000373 -0.000002582 0.000000619 29 6 0.000000075 -0.000002329 0.000000909 30 6 0.000000113 -0.000001589 0.000000510 31 6 0.000000441 -0.000003345 0.000000225 32 1 -0.000000195 0.000002755 -0.000000914 33 1 -0.000000619 0.000002309 0.000000123 34 1 -0.000000001 0.000000629 -0.000000309 35 1 -0.000000662 0.000000464 0.000001271 36 1 -0.000000156 0.000000349 0.000000155 37 1 0.000000655 -0.000001198 -0.000000920 38 1 0.000000721 -0.000002053 -0.000000637 39 1 0.000000795 -0.000002962 -0.000000247 40 1 0.000000045 -0.000002273 0.000001050 41 1 -0.000000010 -0.000001300 0.000000645 42 1 -0.000000262 0.000001291 -0.000000058 43 1 0.000000016 0.000001277 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000142 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 3.73D-11 DEPred=-2.00D-12 R=-1.87D+01 Trust test=-1.87D+01 RLast= 6.45D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.29834403D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20158 0.79842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 0.00000 -0.00000 0.00000 -0.00000 1.84802 R6 2.60707 0.00000 -0.00000 0.00000 0.00000 2.60707 R7 2.56044 -0.00000 0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 -0.00000 0.00000 0.00000 2.49729 R9 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 -0.00000 0.00000 -0.00000 2.74884 R13 2.45717 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.026591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606822 5.318279 7.278272 2 9 0 -1.117589 7.949368 3.830009 3 9 0 3.886692 9.618559 3.858102 4 8 0 3.104092 5.630773 4.900759 5 1 0 3.259497 5.388349 3.966186 6 7 0 5.281263 7.428698 0.957493 7 7 0 4.376834 6.028878 2.470983 8 7 0 4.959889 7.077845 3.090272 9 7 0 2.045525 7.545527 8.477219 10 7 0 -0.362063 9.394113 15.463718 11 6 0 4.592471 6.285995 1.193335 12 6 0 5.490420 7.901357 2.173732 13 6 0 4.932933 7.176720 4.541279 14 6 0 3.528684 6.933775 5.059554 15 6 0 2.414498 8.012838 4.918585 16 6 0 1.056032 7.523330 4.579227 17 6 0 0.112342 8.380438 4.146411 18 6 0 0.347007 9.811569 4.260682 19 6 0 1.636146 10.187596 4.203205 20 6 0 2.660898 9.352326 4.356314 21 6 0 3.059342 7.586274 6.291724 22 6 0 2.276065 6.926764 7.357081 23 6 0 0.975920 5.536119 8.857415 24 6 0 1.308880 6.770028 9.345532 25 6 0 0.949583 7.317671 10.667248 26 6 0 0.334623 6.521068 11.642173 27 6 0 -0.006398 7.050532 12.876478 28 6 0 0.270967 8.394681 13.152907 29 6 0 0.890068 9.199495 12.190652 30 6 0 1.225442 8.659663 10.957978 31 6 0 -0.079689 8.948469 14.433019 32 1 0 4.240163 5.626629 0.413499 33 1 0 6.002633 8.815459 2.436787 34 1 0 0.824403 6.471845 4.695385 35 1 0 -0.477017 10.448595 4.576547 36 1 0 3.686045 8.378498 6.689135 37 1 0 0.399300 4.753537 9.328246 38 1 0 0.125914 5.475449 11.443471 39 1 0 -0.481459 6.430885 13.628539 40 1 0 1.103137 10.239268 12.412114 41 1 0 1.704697 9.273135 10.204436 42 1 0 5.314113 8.155708 4.821088 43 1 0 5.575874 6.399899 4.964207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122066 0.000000 3 F 5.948763 5.275397 0.000000 4 O 2.827019 4.934063 4.195478 0.000000 5 H 3.702183 5.073090 4.277819 0.977930 0.000000 6 N 7.609706 7.033331 3.892795 4.849944 4.159662 7 N 5.593563 5.976949 3.879452 2.771673 1.973411 8 N 5.646102 6.184052 2.862960 2.969152 2.552049 9 N 2.567210 5.636039 5.387356 4.192602 5.145539 10 N 9.353633 11.747395 12.360932 11.736825 12.702563 11 C 6.846681 6.505663 4.324938 4.048405 3.204885 12 C 6.914547 6.812587 2.890991 4.276306 3.808559 13 C 4.691263 6.140986 2.742978 2.421537 2.515829 14 C 3.350536 4.912338 2.963060 1.379605 1.912134 15 C 3.671663 3.696575 2.422874 2.479938 2.917024 16 C 3.528522 2.338260 3.594808 2.807082 3.128774 17 C 4.628049 1.341141 3.982686 4.132827 4.346224 18 C 5.557215 2.407968 3.567730 5.048789 5.304169 19 C 5.759092 3.568191 2.346883 4.837983 5.071905 20 C 5.091409 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861957 3.276768 2.400160 3.206098 22 C 1.743937 5.000284 4.699228 2.898058 3.851238 23 C 1.714405 5.956623 7.080399 4.493685 5.400064 24 C 2.543601 6.139999 6.698592 4.927138 5.886536 25 C 3.989321 7.170779 7.764353 6.382784 7.345898 26 C 4.702002 8.073343 9.099638 7.342292 8.292088 27 C 6.078083 9.158671 10.152932 8.677728 9.634430 28 C 6.764621 9.436250 10.048122 9.152253 10.117569 29 C 6.301511 8.688720 8.864918 8.413098 9.369145 30 C 4.985031 7.536727 7.642642 7.028044 7.982734 31 C 8.198353 10.700432 11.314153 10.583361 11.548992 32 H 7.358985 6.765586 5.284480 4.628841 3.693245 33 H 7.415753 7.306759 2.672510 4.961343 4.648541 34 H 2.934996 2.589070 4.469952 2.438557 2.763219 35 H 6.161318 2.685848 4.499675 6.011726 6.319823 36 H 3.746357 5.606572 3.097218 3.329707 4.066619 37 H 2.445289 6.537958 8.108811 5.261947 6.110271 38 H 4.423423 8.101319 9.425849 7.190323 8.107818 39 H 6.776777 9.935877 11.167071 9.469451 10.413583 40 H 7.129247 9.155752 9.016906 9.036731 9.975721 41 H 4.920660 7.095842 6.719850 6.584383 7.511640 42 H 5.275677 6.510884 2.259382 3.356463 3.551139 43 H 4.719976 6.963454 3.799549 2.589457 2.717514 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187181 6.618920 6.142592 0.000000 10 N 15.688867 14.233521 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818461 15.422440 12 C 1.321511 2.198775 1.341523 7.192209 14.598069 13 C 3.609480 2.431648 1.454621 4.895383 12.339105 14 C 4.488138 2.870347 2.438682 3.775505 11.377074 15 C 4.924409 3.711821 3.270467 3.608102 10.991681 16 C 5.565832 4.207827 4.201850 4.021683 11.134764 17 C 6.147581 5.150028 5.129414 4.815617 11.372512 18 C 6.398126 5.809585 5.488332 5.079281 11.233213 19 C 5.606518 5.273225 4.685770 5.041361 11.463927 20 C 4.703047 4.188582 3.472966 4.541483 11.511493 21 C 5.780638 4.331204 3.757641 2.409539 9.954887 22 C 7.087869 5.393828 5.042955 1.300279 8.874970 23 C 9.193835 7.252278 7.176968 2.307883 7.766438 24 C 9.304454 7.564460 7.249337 1.377683 6.863678 25 C 10.632738 8.976959 8.576166 2.459519 5.388706 26 C 11.809125 10.034563 9.738485 3.740807 4.831560 27 C 13.044715 11.337144 10.974269 4.879435 3.508943 28 C 13.219845 11.685832 11.179296 5.072689 2.596043 29 C 12.190249 10.801959 10.192240 4.226142 3.509797 30 C 10.861614 9.427692 8.851499 2.840423 4.833351 31 C 14.582157 13.094842 12.552070 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574508 16.182815 33 H 2.152160 3.226364 2.129239 7.332002 14.510174 34 H 5.894998 4.214730 4.477261 4.116577 11.220711 35 H 7.441445 6.893994 6.567413 5.477798 10.938723 36 H 6.024828 4.877572 4.033136 2.565617 9.716582 37 H 10.052838 8.029279 8.069306 3.351046 7.730371 38 H 11.846878 9.943950 9.783195 4.094969 5.635285 39 H 13.955645 12.176029 11.877790 5.845013 3.487529 40 H 12.512569 11.281426 10.571938 4.860837 3.489038 41 H 10.084628 8.801808 8.125694 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941992 12.125106 43 H 4.147165 2.791329 2.085828 5.110487 12.428361 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621131 1.516426 0.000000 15 C 4.647907 4.124068 2.680292 1.557453 0.000000 16 C 5.049918 5.058964 3.892550 2.586948 1.483312 17 C 5.760114 5.748453 4.984271 3.820740 2.455872 18 C 6.313656 5.870176 5.296403 4.363825 2.818296 19 C 5.746448 4.919459 4.477552 3.860361 2.418093 20 C 4.810177 3.856835 3.151130 2.664018 1.473462 21 C 5.480400 4.792418 2.596562 1.471149 1.575846 22 C 6.615746 6.176490 3.879455 2.616818 2.673011 23 C 8.507637 8.405159 6.081000 4.784747 4.870116 24 C 8.801964 8.378538 6.031584 4.829488 4.729147 25 C 10.202452 9.648819 7.308519 6.184284 5.972969 26 C 11.285511 10.869169 8.485107 7.328249 7.194296 27 C 12.578949 12.061828 9.689606 8.579904 8.373461 28 C 12.890048 12.166690 9.868004 8.845866 8.517312 29 C 11.963999 11.098968 8.885341 7.933999 7.524294 30 C 10.598087 9.794287 7.557688 6.563157 6.189225 31 C 14.290104 13.506023 11.229960 10.244081 9.880325 32 H 1.080290 3.136232 4.463325 4.878591 5.415057 33 H 3.151653 1.080343 2.873779 4.066947 4.436015 34 H 5.147546 5.493083 4.171405 2.767514 2.225507 35 H 7.380587 6.918976 6.322497 5.350971 3.796151 36 H 5.950126 4.885928 2.759037 2.183466 2.210291 37 H 9.279434 9.328202 7.024294 5.724353 5.842018 38 H 11.210370 10.981394 8.581492 7.379699 7.365466 39 H 13.431310 13.001471 10.604255 9.474263 9.314100 40 H 12.396162 11.381501 9.273435 8.418415 7.926515 41 H 9.922812 8.983634 6.847468 5.938800 5.480182 42 H 4.144538 2.665384 1.087203 2.176636 2.904769 43 H 3.898658 3.169926 1.093477 2.117805 3.549358 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752496 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636259 3.730666 4.053866 3.626882 2.650190 22 C 3.092062 4.135609 4.650920 4.581425 3.877635 23 C 4.717872 5.570410 6.309117 6.613154 6.136978 24 C 4.832086 5.572789 6.002655 6.183073 5.778279 25 C 6.092424 6.659712 6.901211 7.105751 6.848088 26 C 7.170088 7.726132 8.081706 8.394977 8.155447 27 C 8.378346 8.831581 9.054290 9.368287 9.219865 28 C 8.653529 9.007904 9.004722 9.229054 9.165637 29 C 7.795567 8.123147 7.972075 8.082839 8.033433 30 C 6.481390 6.907561 6.852176 6.937595 6.791339 31 C 10.020882 10.304068 10.217800 10.446464 10.450544 32 H 5.575792 6.209428 6.889935 6.476511 5.649840 33 H 5.543330 6.148787 6.025357 4.906037 3.891016 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193088 1.088387 2.161703 3.331188 36 H 3.478505 4.385978 4.370384 3.695236 2.727878 37 H 5.536807 6.331521 7.160072 7.571316 7.140293 38 H 7.223349 7.854057 8.393049 8.769639 8.466646 39 H 9.243775 9.698665 9.993605 10.365040 10.216819 40 H 8.290516 8.529875 8.197592 8.226358 8.252830 41 H 5.926682 6.327098 6.120576 6.070891 5.926308 42 H 4.311573 5.250154 5.265746 4.247092 2.947450 43 H 4.673251 5.868688 6.282952 5.517900 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307778 7.332214 9.053352 9.470004 10.900775 33 H 5.003438 6.454748 8.788992 8.599178 9.773289 34 H 2.963985 3.065763 4.268611 4.684816 6.032764 35 H 4.862154 5.264420 6.676023 6.282078 6.995321 36 H 1.085500 2.131134 4.486128 3.910823 4.943578 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751548 4.143827 6.478743 6.199403 7.343638 43 H 3.082647 4.110009 6.087920 6.127009 7.400645 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922096 13.243361 13.627514 12.754992 11.378658 33 H 11.051231 12.174177 12.159946 11.019242 9.770185 34 H 6.964207 8.243507 8.690988 7.976429 6.645860 35 H 8.124488 8.980934 8.850537 7.836056 6.842610 36 H 6.262161 7.326722 7.310498 6.225610 4.935245 37 H 2.912491 4.246260 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602010 9.716922 9.742158 8.658646 7.391388 43 H 8.490031 9.705108 9.958715 9.056270 7.743260 31 32 33 34 35 31 C 0.000000 32 H 15.041365 0.000000 33 H 13.450721 4.167569 0.000000 34 H 10.088239 5.542233 6.116196 0.000000 35 H 9.977890 7.926796 7.016520 4.185971 0.000000 36 H 8.629795 6.874840 4.862096 3.974841 5.106801 37 H 6.624619 9.746139 9.766717 4.959506 7.468618 38 H 4.587105 11.773282 11.261076 6.856920 8.500020 39 H 2.673357 14.056238 13.152375 9.028190 9.903564 40 H 2.673816 13.231936 11.204439 8.591803 7.996051 41 H 4.601125 10.751188 8.889212 6.242739 6.149368 42 H 11.050374 5.193886 2.567922 4.796738 6.233323 43 H 11.319849 4.805310 3.522059 4.759613 7.292441 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611046 2.251682 0.000000 39 H 8.325661 4.699123 2.460952 0.000000 40 H 6.548769 6.332367 4.958548 4.300514 0.000000 41 H 4.133214 4.785241 4.295367 4.958039 2.483773 42 H 2.487939 7.486296 8.829335 10.683393 8.927330 43 H 3.234452 6.967945 8.516896 10.571797 9.498287 41 42 43 41 H 0.000000 42 H 6.577003 0.000000 43 H 7.120498 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267957 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5486911900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3334 326. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000000226 -0.000000799 2 9 -0.000000332 0.000000631 0.000000422 3 9 -0.000000574 0.000001426 0.000000620 4 8 0.000000125 0.000000888 -0.000000812 5 1 0.000000102 0.000001279 -0.000000930 6 7 -0.000000504 0.000002735 -0.000000309 7 7 -0.000000132 0.000002024 -0.000000767 8 7 -0.000000210 0.000001877 -0.000000439 9 7 0.000000135 -0.000000615 0.000000028 10 7 0.000000389 -0.000003610 0.000000886 11 6 -0.000000290 0.000002545 -0.000000723 12 6 -0.000000438 0.000002329 -0.000000140 13 6 -0.000000116 0.000001324 -0.000000379 14 6 -0.000000022 0.000000970 -0.000000365 15 6 -0.000000290 0.000000738 0.000000101 16 6 -0.000000175 0.000000683 0.000000075 17 6 -0.000000342 0.000000750 0.000000458 18 6 -0.000000574 0.000000668 0.000001004 19 6 -0.000000652 0.000000945 0.000001025 20 6 -0.000000492 0.000001055 0.000000607 21 6 -0.000000056 0.000000371 -0.000000033 22 6 0.000000168 -0.000000163 -0.000000290 23 6 0.000000491 -0.000000915 -0.000000650 24 6 0.000000338 -0.000001050 -0.000000246 25 6 0.000000375 -0.000001614 0.000000001 26 6 0.000000570 -0.000002060 -0.000000245 27 6 0.000000604 -0.000002574 -0.000000018 28 6 0.000000390 -0.000002639 0.000000482 29 6 0.000000171 -0.000002210 0.000000737 30 6 0.000000181 -0.000001681 0.000000494 31 6 0.000000466 -0.000003214 0.000000649 32 1 -0.000000237 0.000002779 -0.000000914 33 1 -0.000000577 0.000002292 0.000000131 34 1 -0.000000008 0.000000625 -0.000000305 35 1 -0.000000655 0.000000464 0.000001293 36 1 -0.000000155 0.000000339 0.000000156 37 1 0.000000656 -0.000001195 -0.000000926 38 1 0.000000715 -0.000002034 -0.000000623 39 1 0.000000749 -0.000002951 -0.000000217 40 1 0.000000031 -0.000002239 0.000001079 41 1 0.000000002 -0.000001309 0.000000672 42 1 -0.000000260 0.000001286 -0.000000055 43 1 0.000000021 0.000001274 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000022 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -4.55D-12 DEPred=-1.03D-11 R= 4.43D-01 Trust test= 4.43D-01 RLast= 8.83D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.14282285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89565 0.10435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 0.00000 -0.00000 -0.00000 3.29556 R2 3.23976 -0.00000 -0.00000 0.00000 0.00000 3.23976 R3 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R4 2.55055 0.00000 0.00000 0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60707 0.00000 -0.00000 -0.00000 -0.00000 2.60707 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 -0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R10 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 -0.00000 0.00000 0.00000 2.53511 R12 2.74884 0.00000 0.00000 -0.00000 -0.00000 2.74883 R13 2.45717 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0.01733 D91 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D92 -3.12512 -0.00000 -0.00000 -0.00000 -0.00000 -3.12512 D93 3.13501 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D109 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.516810D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606826 5.318277 7.278275 2 9 0 -1.117585 7.949368 3.830007 3 9 0 3.886697 9.618560 3.858110 4 8 0 3.104092 5.630772 4.900759 5 1 0 3.259496 5.388348 3.966185 6 7 0 5.281253 7.428703 0.957492 7 7 0 4.376831 6.028879 2.470982 8 7 0 4.959887 7.077845 3.090271 9 7 0 2.045528 7.545525 8.477221 10 7 0 -0.362071 9.394117 15.463715 11 6 0 4.592464 6.285998 1.193333 12 6 0 5.490414 7.901360 2.173731 13 6 0 4.932934 7.176718 4.541278 14 6 0 3.528686 6.933774 5.059555 15 6 0 2.414500 8.012838 4.918587 16 6 0 1.056034 7.523330 4.579229 17 6 0 0.112345 8.380437 4.146410 18 6 0 0.347010 9.811569 4.260679 19 6 0 1.636149 10.187596 4.203204 20 6 0 2.660900 9.352326 4.356317 21 6 0 3.059345 7.586272 6.291725 22 6 0 2.276068 6.926762 7.357083 23 6 0 0.975923 5.536117 8.857417 24 6 0 1.308883 6.770027 9.345533 25 6 0 0.949585 7.317670 10.667249 26 6 0 0.334624 6.521068 11.642174 27 6 0 -0.006400 7.050533 12.876478 28 6 0 0.270965 8.394682 13.152906 29 6 0 0.890067 9.199495 12.190651 30 6 0 1.225443 8.659662 10.957979 31 6 0 -0.079694 8.948471 14.433016 32 1 0 4.240154 5.626633 0.413498 33 1 0 6.002626 8.815462 2.436786 34 1 0 0.824404 6.471845 4.695388 35 1 0 -0.477014 10.448595 4.576540 36 1 0 3.686049 8.378496 6.689136 37 1 0 0.399304 4.753535 9.328248 38 1 0 0.125914 5.475449 11.443472 39 1 0 -0.481462 6.430886 13.628539 40 1 0 1.103135 10.239269 12.412113 41 1 0 1.704699 9.273134 10.204437 42 1 0 5.314117 8.155705 4.821088 43 1 0 5.575874 6.399895 4.964203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122071 0.000000 3 F 5.948762 5.275399 0.000000 4 O 2.827019 4.934061 4.195478 0.000000 5 H 3.702183 5.073087 4.277821 0.977930 0.000000 6 N 7.609705 7.033318 3.892794 4.849943 4.159662 7 N 5.593563 5.976943 3.879454 2.771673 1.973411 8 N 5.646102 6.184046 2.862961 2.969152 2.552049 9 N 2.567210 5.636042 5.387352 4.192602 5.145539 10 N 9.353633 11.747394 12.360925 11.736826 12.702563 11 C 6.846680 6.505652 4.324940 4.048405 3.204885 12 C 6.914546 6.812577 2.890989 4.276305 3.808558 13 C 4.691263 6.140984 2.742977 2.421537 2.515828 14 C 3.350536 4.912337 2.963059 1.379605 1.912134 15 C 3.671664 3.696574 2.422874 2.479938 2.917024 16 C 3.528524 2.338260 3.594809 2.807081 3.128773 17 C 4.628053 1.341141 3.982687 4.132826 4.346221 18 C 5.557220 2.407968 3.567730 5.048788 5.304166 19 C 5.759096 3.568192 2.346883 4.837983 5.071904 20 C 5.091410 4.064757 1.349692 3.787189 4.027858 21 C 2.868256 4.861959 3.276764 2.400160 3.206098 22 C 1.743937 5.000287 4.699225 2.898058 3.851238 23 C 1.714405 5.956628 7.080396 4.493685 5.400064 24 C 2.543601 6.140002 6.698588 4.927138 5.886536 25 C 3.989321 7.170782 7.764348 6.382784 7.345899 26 C 4.702002 8.073346 9.099634 7.342292 8.292088 27 C 6.078083 9.158673 10.152927 8.677728 9.634430 28 C 6.764620 9.436251 10.048116 9.152253 10.117569 29 C 6.301511 8.688720 8.864911 8.413098 9.369145 30 C 4.985031 7.536729 7.642636 7.028044 7.982734 31 C 8.198353 10.700431 11.314146 10.583361 11.548992 32 H 7.358985 6.765575 5.284483 4.628841 3.693245 33 H 7.415751 7.306749 2.672505 4.961342 4.648541 34 H 2.934997 2.589070 4.469953 2.438556 2.763218 35 H 6.161324 2.685848 4.499675 6.011726 6.319821 36 H 3.746357 5.606574 3.097213 3.329707 4.066619 37 H 2.445289 6.537963 8.108809 5.261947 6.110271 38 H 4.423423 8.101322 9.425845 7.190323 8.107819 39 H 6.776777 9.935878 11.167066 9.469452 10.413584 40 H 7.129247 9.155752 9.016898 9.036731 9.975721 41 H 4.920660 7.095844 6.719843 6.584383 7.511640 42 H 5.275676 6.510884 2.259380 3.356463 3.551139 43 H 4.719975 6.963452 3.799548 2.589456 2.717512 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187178 6.618920 6.142592 0.000000 10 N 15.688864 14.233522 13.667130 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818460 15.422439 12 C 1.321511 2.198775 1.341523 7.192207 14.598068 13 C 3.609480 2.431648 1.454621 4.895384 12.339107 14 C 4.488136 2.870348 2.438682 3.775505 11.377075 15 C 4.924405 3.711820 3.270465 3.608101 10.991678 16 C 5.565826 4.207825 4.201848 4.021683 11.134761 17 C 6.147569 5.150022 5.129409 4.815620 11.372511 18 C 6.398113 5.809580 5.488327 5.079285 11.233213 19 C 5.606507 5.273221 4.685766 5.041363 11.463926 20 C 4.703041 4.188581 3.472964 4.541482 11.511489 21 C 5.780636 4.331204 3.757641 2.409539 9.954887 22 C 7.087866 5.393828 5.042955 1.300279 8.874970 23 C 9.193833 7.252279 7.176968 2.307883 7.766438 24 C 9.304452 7.564461 7.249337 1.377683 6.863678 25 C 10.632736 8.976959 8.576166 2.459519 5.388706 26 C 11.809123 10.034563 9.738486 3.740807 4.831560 27 C 13.044712 11.337145 10.974270 4.879435 3.508943 28 C 13.219843 11.685832 11.179297 5.072689 2.596043 29 C 12.190246 10.801959 10.192240 4.226142 3.509796 30 C 10.861611 9.427693 8.851499 2.840422 4.833351 31 C 14.582154 13.094843 12.552071 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574506 16.182813 33 H 2.152160 3.226364 2.129239 7.331999 14.510172 34 H 5.894994 4.214729 4.477260 4.116575 11.220707 35 H 7.441432 6.893989 6.567408 5.477804 10.938725 36 H 6.024826 4.877572 4.033136 2.565618 9.716583 37 H 10.052836 8.029280 8.069305 3.351046 7.730371 38 H 11.846877 9.943951 9.783196 4.094969 5.635285 39 H 13.955643 12.176030 11.877791 5.845013 3.487529 40 H 12.512566 11.281425 10.571938 4.860837 3.489038 41 H 10.084625 8.801807 8.125693 2.466591 5.652095 42 H 3.931538 3.305283 2.069538 4.941993 12.125109 43 H 4.147166 2.791328 2.085828 5.110490 12.428367 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061885 3.621130 1.516426 0.000000 15 C 4.647905 4.124065 2.680293 1.557453 0.000000 16 C 5.049913 5.058958 3.892549 2.586948 1.483311 17 C 5.760104 5.748443 4.984270 3.820740 2.455872 18 C 6.313647 5.870166 5.296402 4.363825 2.818296 19 C 5.746441 4.919450 4.477552 3.860361 2.418093 20 C 4.810174 3.856829 3.151130 2.664018 1.473462 21 C 5.480398 4.792416 2.596563 1.471149 1.575846 22 C 6.615745 6.176488 3.879456 2.616818 2.673011 23 C 8.507636 8.405157 6.081001 4.784747 4.870116 24 C 8.801963 8.378536 6.031585 4.829488 4.729146 25 C 10.202451 9.648817 7.308520 6.184285 5.972968 26 C 11.285510 10.869167 8.485109 7.328249 7.194295 27 C 12.578948 12.061827 9.689608 8.579904 8.373459 28 C 12.890046 12.166689 9.868006 8.845866 8.517309 29 C 11.963997 11.098966 8.885343 7.933999 7.524292 30 C 10.598085 9.794284 7.557689 6.563157 6.189224 31 C 14.290102 13.506022 11.229962 10.244081 9.880322 32 H 1.080290 3.136232 4.463325 4.878591 5.415054 33 H 3.151653 1.080343 2.873779 4.066945 4.436010 34 H 5.147543 5.493079 4.171405 2.767514 2.225507 35 H 7.380576 6.918966 6.322497 5.350972 3.796151 36 H 5.950125 4.885926 2.759038 2.183465 2.210291 37 H 9.279433 9.328201 7.024294 5.724353 5.842019 38 H 11.210370 10.981393 8.581494 7.379699 7.365466 39 H 13.431309 13.001470 10.604257 9.474264 9.314098 40 H 12.396160 11.381498 9.273437 8.418415 7.926513 41 H 9.922810 8.983632 6.847469 5.938800 5.480180 42 H 4.144538 2.665385 1.087203 2.176636 2.904771 43 H 3.898658 3.169927 1.093477 2.117805 3.549359 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416655 1.454738 0.000000 19 C 2.752497 2.364535 1.344090 0.000000 20 C 2.443463 2.735647 2.360961 1.330877 0.000000 21 C 2.636259 3.730668 4.053869 3.626884 2.650190 22 C 3.092062 4.135612 4.650924 4.581428 3.877635 23 C 4.717874 5.570414 6.309122 6.613158 6.136978 24 C 4.832086 5.572792 6.002659 6.183076 5.778278 25 C 6.092423 6.659714 6.901215 7.105753 6.848086 26 C 7.170088 7.726134 8.081709 8.394979 8.155446 27 C 8.378344 8.831582 9.054293 9.368288 9.219863 28 C 8.653527 9.007904 9.004724 9.229054 9.165634 29 C 7.795565 8.123148 7.972077 8.082839 8.033430 30 C 6.481389 6.907563 6.852179 6.937596 6.791336 31 C 10.020880 10.304068 10.217801 10.446463 10.450541 32 H 5.575787 6.209418 6.889924 6.476503 5.649837 33 H 5.543324 6.148778 6.025347 4.906027 3.891009 34 H 1.082944 2.109770 3.401563 3.835098 3.432908 35 H 3.302637 2.193087 1.088387 2.161703 3.331188 36 H 3.478505 4.385980 4.370387 3.695239 2.727878 37 H 5.536809 6.331526 7.160077 7.571320 7.140294 38 H 7.223349 7.854059 8.393052 8.769641 8.466645 39 H 9.243773 9.698666 9.993607 10.365041 10.216817 40 H 8.290513 8.529875 8.197593 8.226357 8.252826 41 H 5.926681 6.327099 6.120579 6.070892 5.926305 42 H 4.311573 5.250155 5.265747 4.247094 2.947452 43 H 4.673251 5.868687 6.282952 5.517901 4.193262 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721843 3.022625 2.507134 1.401153 27 C 7.283185 5.974002 4.405822 3.778389 2.421975 28 C 7.450127 6.306092 5.207647 4.267654 2.792664 29 C 6.488882 5.518125 4.953601 3.764628 2.421892 30 C 5.127308 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621616 5.705808 4.230831 32 H 6.307777 7.332213 9.053352 9.470003 10.900774 33 H 5.003435 6.454746 8.788990 8.599175 9.773286 34 H 2.963984 3.065762 4.268610 4.684814 6.032762 35 H 4.862159 5.264426 6.676030 6.282085 6.995328 36 H 1.085500 2.131134 4.486128 3.910823 4.943579 37 H 4.931601 3.482908 1.080095 2.212210 2.944574 38 H 6.292939 4.840252 2.722843 2.734354 2.162113 39 H 8.228066 6.868845 5.068352 4.654513 3.406394 40 H 6.951568 6.156444 5.896752 4.634855 3.406445 41 H 4.471005 3.733544 4.038672 2.675805 2.146679 42 H 2.751549 4.143828 6.478743 6.199403 7.343639 43 H 3.082649 4.110010 6.087920 6.127011 7.400648 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407653 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455941 3.723262 32 H 11.922095 13.243360 13.627512 12.754990 11.378657 33 H 11.051229 12.174175 12.159944 11.019239 9.770183 34 H 6.964204 8.243503 8.690985 7.976425 6.645857 35 H 8.124494 8.980939 8.850541 7.836061 6.842616 36 H 6.262162 7.326723 7.310498 6.225610 4.935246 37 H 2.912491 4.246260 5.282275 5.310439 4.312349 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602011 9.716923 9.742160 8.658647 7.391390 43 H 8.490034 9.705112 9.958720 9.056274 7.743264 31 32 33 34 35 31 C 0.000000 32 H 15.041363 0.000000 33 H 13.450719 4.167569 0.000000 34 H 10.088234 5.542230 6.116192 0.000000 35 H 9.977893 7.926784 7.016509 4.185971 0.000000 36 H 8.629795 6.874839 4.862093 3.974841 5.106805 37 H 6.624619 9.746138 9.766715 4.959506 7.468626 38 H 4.587105 11.773281 11.261075 6.856918 8.500026 39 H 2.673357 14.056237 13.152374 9.028186 9.903569 40 H 2.673816 13.231933 11.204436 8.591799 7.996055 41 H 4.601124 10.751185 8.889209 6.242736 6.149374 42 H 11.050377 5.193886 2.567922 4.796739 6.233325 43 H 11.319855 4.805310 3.522062 4.759612 7.292442 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611047 2.251682 0.000000 39 H 8.325662 4.699123 2.460952 0.000000 40 H 6.548770 6.332367 4.958548 4.300514 0.000000 41 H 4.133215 4.785242 4.295367 4.958039 2.483773 42 H 2.487940 7.486296 8.829336 10.683394 8.927332 43 H 3.234454 6.967946 8.516900 10.571802 9.498292 41 42 43 41 H 0.000000 42 H 6.577004 0.000000 43 H 7.120502 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267959 0.0637219 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5488365532 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2970 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 2138 1822. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000000234 -0.000000810 2 9 -0.000000325 0.000000634 0.000000420 3 9 -0.000000622 0.000001402 0.000000588 4 8 0.000000128 0.000000879 -0.000000813 5 1 0.000000113 0.000001293 -0.000000912 6 7 -0.000000432 0.000002713 -0.000000336 7 7 -0.000000168 0.000002073 -0.000000758 8 7 -0.000000251 0.000001868 -0.000000445 9 7 0.000000144 -0.000000613 0.000000030 10 7 0.000000449 -0.000003632 0.000000896 11 6 -0.000000244 0.000002517 -0.000000694 12 6 -0.000000466 0.000002322 -0.000000134 13 6 -0.000000123 0.000001334 -0.000000419 14 6 -0.000000053 0.000000954 -0.000000369 15 6 -0.000000259 0.000000741 0.000000113 16 6 -0.000000192 0.000000702 0.000000037 17 6 -0.000000360 0.000000677 0.000000483 18 6 -0.000000577 0.000000742 0.000000998 19 6 -0.000000639 0.000000897 0.000001032 20 6 -0.000000441 0.000001103 0.000000620 21 6 -0.000000060 0.000000386 -0.000000009 22 6 0.000000146 -0.000000158 -0.000000275 23 6 0.000000484 -0.000000909 -0.000000659 24 6 0.000000342 -0.000001052 -0.000000253 25 6 0.000000354 -0.000001608 -0.000000011 26 6 0.000000571 -0.000002077 -0.000000254 27 6 0.000000581 -0.000002598 -0.000000023 28 6 0.000000400 -0.000002657 0.000000461 29 6 0.000000196 -0.000002188 0.000000708 30 6 0.000000168 -0.000001675 0.000000470 31 6 0.000000402 -0.000003170 0.000000721 32 1 -0.000000228 0.000002774 -0.000000917 33 1 -0.000000567 0.000002293 0.000000129 34 1 -0.000000001 0.000000607 -0.000000317 35 1 -0.000000662 0.000000460 0.000001321 36 1 -0.000000142 0.000000338 0.000000162 37 1 0.000000659 -0.000001191 -0.000000924 38 1 0.000000720 -0.000002031 -0.000000623 39 1 0.000000754 -0.000002956 -0.000000210 40 1 0.000000047 -0.000002235 0.000001087 41 1 0.000000008 -0.000001312 0.000000676 42 1 -0.000000255 0.000001298 -0.000000047 43 1 0.000000008 0.000001287 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003632 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000024 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 Trust test= 0.00D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.04680236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83708461D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 0.00000 0.00000 0.00000 0.00000 3.29556 R2 3.23976 -0.00000 0.00000 -0.00000 -0.00000 3.23976 R3 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 -0.00000 2.55055 R5 1.84802 -0.00000 0.00000 -0.00000 -0.00000 1.84802 R6 2.60707 0.00000 0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 0.00000 0.00000 0.00000 2.56044 R8 2.49729 0.00000 0.00000 -0.00000 -0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R10 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74883 -0.00000 0.00000 0.00000 0.00000 2.74884 R13 2.45717 0.00000 0.00000 0.00000 0.00000 2.45717 R14 2.60344 -0.00000 0.00000 -0.00000 -0.00000 2.60344 R15 2.18807 -0.00000 0.00000 0.00000 0.00000 2.18807 R16 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.86563 0.00000 0.00000 -0.00000 -0.00000 2.86563 R19 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R20 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 0.00000 0.00000 0.00000 2.78007 R23 2.80305 0.00000 0.00000 0.00000 0.00000 2.80305 R24 2.78444 0.00000 0.00000 0.00000 0.00000 2.78444 R25 2.97792 0.00000 0.00000 -0.00000 -0.00000 2.97792 R26 2.54413 -0.00000 0.00000 -0.00000 -0.00000 2.54413 R27 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R28 2.74906 0.00000 0.00000 0.00000 0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 -0.00000 2.53996 R30 2.05675 0.00000 0.00000 -0.00000 -0.00000 2.05675 R31 2.51499 -0.00000 0.00000 -0.00000 -0.00000 2.51499 R32 2.79236 0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 -0.00000 0.00000 -0.00000 -0.00000 2.58530 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78755 -0.00000 0.00000 -0.00000 -0.00000 2.78755 R37 2.64780 -0.00000 0.00000 -0.00000 -0.00000 2.64780 R38 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R39 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R40 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R41 2.64567 0.00000 0.00000 -0.00000 -0.00000 2.64567 R42 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R43 2.64355 0.00000 0.00000 0.00000 0.00000 2.64355 R44 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 A1 1.55320 -0.00000 0.00000 -0.00000 -0.00000 1.55320 A2 1.87048 -0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 -0.00000 0.00000 -0.00000 -0.00000 1.79457 A4 1.79452 0.00000 0.00000 -0.00000 -0.00000 1.79452 A5 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A6 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A7 2.27459 -0.00000 0.00000 -0.00000 -0.00000 2.27459 A8 1.94968 -0.00000 0.00000 -0.00000 -0.00000 1.94968 A9 1.99928 -0.00000 0.00000 0.00000 0.00000 1.99928 A10 2.15903 -0.00000 0.00000 -0.00000 -0.00000 2.15903 A11 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A12 1.92478 0.00000 0.00000 0.00000 0.00000 1.92478 A13 2.21650 -0.00000 0.00000 0.00000 0.00000 2.21650 A14 2.14188 0.00000 0.00000 -0.00000 -0.00000 2.14188 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A16 1.88750 -0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A18 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A21 1.97901 -0.00000 0.00000 0.00000 0.00000 1.97901 A22 2.00841 -0.00000 0.00000 0.00000 0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 0.00000 0.00000 -0.00000 -0.00000 2.11827 A25 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-0.00574 D96 3.13724 -0.00000 0.00000 -0.00000 -0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D98 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D99 3.12875 -0.00000 0.00000 -0.00000 -0.00000 3.12875 D100 -0.00834 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D102 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D103 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D104 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D107 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D110 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D111 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D112 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 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=-4.561513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606806 5.318288 7.278264 2 9 0 -1.117596 7.949372 3.830009 3 9 0 3.886683 9.618558 3.858084 4 8 0 3.104089 5.630776 4.900759 5 1 0 3.259499 5.388349 3.966187 6 7 0 5.281283 7.428684 0.957497 7 7 0 4.376846 6.028871 2.470989 8 7 0 4.959894 7.077843 3.090276 9 7 0 2.045520 7.545530 8.477217 10 7 0 -0.362043 9.394102 15.463729 11 6 0 4.592492 6.285981 1.193340 12 6 0 5.490430 7.901352 2.173735 13 6 0 4.932930 7.176726 4.541282 14 6 0 3.528679 6.933779 5.059552 15 6 0 2.414493 8.012840 4.918578 16 6 0 1.056026 7.523332 4.579221 17 6 0 0.112335 8.380440 4.146410 18 6 0 0.347001 9.811572 4.260684 19 6 0 1.636139 10.187597 4.203203 20 6 0 2.660892 9.352328 4.356306 21 6 0 3.059334 7.586279 6.291720 22 6 0 2.276055 6.926769 7.357077 23 6 0 0.975906 5.536126 8.857408 24 6 0 1.308873 6.770032 9.345528 25 6 0 0.949581 7.317672 10.667247 26 6 0 0.334628 6.521066 11.642174 27 6 0 -0.006388 7.050527 12.876482 28 6 0 0.270976 8.394676 13.152912 29 6 0 0.890070 9.199493 12.190655 30 6 0 1.225439 8.659664 10.957979 31 6 0 -0.079674 8.948461 14.433026 32 1 0 4.240192 5.626609 0.413507 33 1 0 6.002639 8.815455 2.436789 34 1 0 0.824399 6.471846 4.695375 35 1 0 -0.477021 10.448597 4.576554 36 1 0 3.686035 8.378504 6.689132 37 1 0 0.399283 4.753546 9.328238 38 1 0 0.125920 5.475448 11.443471 39 1 0 -0.481445 6.430878 13.628544 40 1 0 1.103138 10.239266 12.412118 41 1 0 1.704689 9.273138 10.204435 42 1 0 5.314105 8.155717 4.821088 43 1 0 5.575871 6.399909 4.964217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122053 0.000000 3 F 5.948764 5.275394 0.000000 4 O 2.827019 4.934067 4.195478 0.000000 5 H 3.702183 5.073100 4.277816 0.977930 0.000000 6 N 7.609708 7.033356 3.892796 4.849944 4.159662 7 N 5.593563 5.976969 3.879452 2.771673 1.973411 8 N 5.646103 6.184065 2.862961 2.969152 2.552048 9 N 2.567210 5.636038 5.387366 4.192602 5.145539 10 N 9.353633 11.747405 12.360949 11.736824 12.702563 11 C 6.846682 6.505690 4.324939 4.048406 3.204885 12 C 6.914548 6.812603 2.890992 4.276306 3.808558 13 C 4.691265 6.140990 2.742980 2.421537 2.515829 14 C 3.350536 4.912340 2.963061 1.379605 1.912134 15 C 3.671660 3.696575 2.422875 2.479937 2.917025 16 C 3.528514 2.338260 3.594806 2.807084 3.128779 17 C 4.628037 1.341141 3.982683 4.132831 4.346232 18 C 5.557203 2.407969 3.567729 5.048791 5.304176 19 C 5.759083 3.568190 2.346883 4.837983 5.071908 20 C 5.091406 4.064756 1.349692 3.787189 4.027859 21 C 2.868256 4.861954 3.276774 2.400161 3.206099 22 C 1.743937 5.000279 4.699234 2.898058 3.851238 23 C 1.714405 5.956614 7.080404 4.493684 5.400063 24 C 2.543601 6.139995 6.698601 4.927137 5.886536 25 C 3.989321 7.170780 7.764364 6.382783 7.345898 26 C 4.702002 8.073347 9.099649 7.342289 8.292087 27 C 6.078082 9.158677 10.152945 8.677726 9.634429 28 C 6.764620 9.436257 10.048137 9.152252 10.117569 29 C 6.301511 8.688724 8.864934 8.413098 9.369146 30 C 4.985031 7.536728 7.642657 7.028044 7.982735 31 C 8.198352 10.700440 11.314169 10.583360 11.548991 32 H 7.358987 6.765620 5.284480 4.628842 3.693245 33 H 7.415754 7.306772 2.672513 4.961343 4.648541 34 H 2.934991 2.589070 4.469948 2.438559 2.763222 35 H 6.161302 2.685850 4.499675 6.011727 6.319829 36 H 3.746358 5.606569 3.097229 3.329707 4.066619 37 H 2.445289 6.537947 8.108816 5.261946 6.110270 38 H 4.423422 8.101323 9.425858 7.190320 8.107816 39 H 6.776776 9.935884 11.167083 9.469449 10.413581 40 H 7.129247 9.155756 9.016923 9.036731 9.975723 41 H 4.920660 7.095841 6.719865 6.584384 7.511642 42 H 5.275679 6.510883 2.259384 3.356463 3.551139 43 H 4.719979 6.963459 3.799551 2.589459 2.717517 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187185 6.618921 6.142592 0.000000 10 N 15.688873 14.233522 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818465 15.422445 12 C 1.321511 2.198775 1.341523 7.192211 14.598071 13 C 3.609480 2.431648 1.454621 4.895379 12.339098 14 C 4.488140 2.870349 2.438683 3.775505 11.377074 15 C 4.924417 3.711826 3.270470 3.608106 10.991689 16 C 5.565845 4.207838 4.201857 4.021687 11.134775 17 C 6.147603 5.150046 5.129426 4.815617 11.372522 18 C 6.398151 5.809604 5.488344 5.079278 11.233220 19 C 5.606539 5.273238 4.685779 5.041360 11.463935 20 C 4.703058 4.188590 3.472971 4.541487 11.511504 21 C 5.780642 4.331206 3.757643 2.409539 9.954888 22 C 7.087872 5.393830 5.042955 1.300279 8.874971 23 C 9.193837 7.252279 7.176968 2.307883 7.766438 24 C 9.304457 7.564461 7.249337 1.377683 6.863678 25 C 10.632742 8.976960 8.576166 2.459519 5.388706 26 C 11.809127 10.034561 9.738483 3.740806 4.831560 27 C 13.044718 11.337143 10.974267 4.879435 3.508943 28 C 13.219851 11.685833 11.179295 5.072689 2.596043 29 C 12.190256 10.801961 10.192240 4.226142 3.509796 30 C 10.861621 9.427695 8.851500 2.840423 4.833351 31 C 14.582162 13.094843 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574513 16.182823 33 H 2.152160 3.226364 2.129239 7.332003 14.510175 34 H 5.895005 4.214736 4.477264 4.116584 11.220725 35 H 7.441473 6.894013 6.567424 5.477790 10.938727 36 H 6.024833 4.877574 4.033137 2.565616 9.716580 37 H 10.052840 8.029279 8.069306 3.351046 7.730371 38 H 11.846879 9.943947 9.783191 4.094968 5.635285 39 H 13.955647 12.176027 11.877787 5.845013 3.487529 40 H 12.512578 11.281429 10.571939 4.860838 3.489038 41 H 10.084637 8.801812 8.125696 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941989 12.125100 43 H 4.147164 2.791329 2.085828 5.110479 12.428345 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621133 1.516426 0.000000 15 C 4.647916 4.124074 2.680291 1.557452 0.000000 16 C 5.049932 5.058972 3.892552 2.586949 1.483312 17 C 5.760138 5.748468 4.984274 3.820741 2.455872 18 C 6.313683 5.870193 5.296404 4.363824 2.818295 19 C 5.746469 4.919473 4.477552 3.860359 2.418091 20 C 4.810189 3.856843 3.151130 2.664017 1.473462 21 C 5.480404 4.792421 2.596561 1.471149 1.575846 22 C 6.615749 6.176492 3.879454 2.616818 2.673011 23 C 8.507639 8.405160 6.081000 4.784747 4.870116 24 C 8.801967 8.378540 6.031581 4.829487 4.729149 25 C 10.202455 9.648821 7.308515 6.184284 5.972974 26 C 11.285513 10.869169 8.485101 7.328248 7.194301 27 C 12.578952 12.061829 9.689600 8.579903 8.373467 28 C 12.890052 12.166692 9.867998 8.845865 8.517319 29 C 11.964005 11.098972 8.885337 7.934000 7.524301 30 C 10.598093 9.794290 7.557684 6.563157 6.189231 31 C 14.290109 13.506025 11.229953 10.244080 9.880333 32 H 1.080290 3.136232 4.463325 4.878594 5.415066 33 H 3.151653 1.080343 2.873778 4.066948 4.436019 34 H 5.147555 5.493087 4.171406 2.767515 2.225508 35 H 7.380615 6.918994 6.322496 5.350969 3.796149 36 H 5.950129 4.885931 2.759036 2.183466 2.210292 37 H 9.279435 9.328203 7.024294 5.724353 5.842017 38 H 11.210370 10.981392 8.581486 7.379696 7.365470 39 H 13.431311 13.001471 10.604248 9.474262 9.314106 40 H 12.396170 11.381505 9.273431 8.418416 7.926523 41 H 9.922819 8.983640 6.847466 5.938802 5.480188 42 H 4.144538 2.665384 1.087203 2.176636 2.904766 43 H 3.898657 3.169924 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730663 4.053861 3.626878 2.650190 22 C 3.092061 4.135604 4.650912 4.581420 3.877635 23 C 4.717870 5.570403 6.309108 6.613148 6.136978 24 C 4.832089 5.572786 6.002650 6.183071 5.778282 25 C 6.092429 6.659713 6.901209 7.105751 6.848093 26 C 7.170095 7.726135 8.081706 8.394979 8.155453 27 C 8.378354 8.831586 9.054293 9.368291 9.219873 28 C 8.653538 9.007910 9.004726 9.229059 9.165646 29 C 7.795575 8.123152 7.972077 8.082844 8.033442 30 C 6.481397 6.907563 6.852175 6.937597 6.791346 31 C 10.020893 10.304076 10.217806 10.446471 10.450555 32 H 5.575809 6.209457 6.889966 6.476534 5.649853 33 H 5.543336 6.148799 6.025371 4.906049 3.891022 34 H 1.082944 2.109770 3.401564 3.835096 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385974 4.370377 3.695231 2.727879 37 H 5.536804 6.331512 7.160061 7.571309 7.140292 38 H 7.223355 7.854060 8.393049 8.769640 8.466651 39 H 9.243783 9.698672 9.993609 10.365045 10.216827 40 H 8.290525 8.529880 8.197594 8.226363 8.252840 41 H 5.926688 6.327098 6.120572 6.070892 5.926315 42 H 4.311571 5.250153 5.265742 4.247088 2.947446 43 H 4.673254 5.868691 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953601 3.764628 2.421892 30 C 5.127309 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307783 7.332218 9.053354 9.470008 10.900780 33 H 5.003440 6.454750 8.788993 8.599179 9.773290 34 H 2.963987 3.065766 4.268612 4.684822 6.032773 35 H 4.862146 5.264409 6.676008 6.282067 6.995315 36 H 1.085500 2.131133 4.486127 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292937 4.840251 2.722843 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896752 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146679 42 H 2.751547 4.143826 6.478743 6.199400 7.343634 43 H 3.082644 4.110005 6.087917 6.127002 7.400635 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922099 13.243366 13.627521 12.755000 11.378666 33 H 11.051230 12.174177 12.159947 11.019245 9.770189 34 H 6.964217 8.243518 8.691000 7.976440 6.645870 35 H 8.124485 8.980934 8.850537 7.836053 6.842604 36 H 6.262159 7.326719 7.310496 6.225609 4.935244 37 H 2.912492 4.246260 5.282274 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602005 9.716916 9.742153 8.658641 7.391385 43 H 8.490018 9.705094 9.958701 9.056258 7.743250 31 32 33 34 35 31 C 0.000000 32 H 15.041372 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088252 5.542243 6.116199 0.000000 35 H 9.977892 7.926830 7.016534 4.185972 0.000000 36 H 8.629792 6.874844 4.862098 3.974843 5.106790 37 H 6.624619 9.746140 9.766718 4.959506 7.468602 38 H 4.587105 11.773283 11.261074 6.856929 8.500017 39 H 2.673357 14.056241 13.152374 9.028202 9.903566 40 H 2.673816 13.231946 11.204443 8.591815 7.996048 41 H 4.601125 10.751197 8.889217 6.242748 6.149358 42 H 11.050368 5.193886 2.567921 4.796737 6.233317 43 H 11.319834 4.805310 3.522057 4.759616 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611043 2.251683 0.000000 39 H 8.325658 4.699123 2.460952 0.000000 40 H 6.548768 6.332366 4.958548 4.300514 0.000000 41 H 4.133214 4.785240 4.295367 4.958039 2.483773 42 H 2.487937 7.486297 8.829329 10.683386 8.927326 43 H 3.234447 6.967944 8.516884 10.571783 9.498275 41 42 43 41 H 0.000000 42 H 6.577001 0.000000 43 H 7.120490 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267951 0.0637218 0.0618061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.5482230833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92309.chk" B after Tr= -0.000023 0.000010 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2343 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2817 1253. Error on total polarization charges = 0.00856 SCF Done: E(RM062X) = -1754.22023319 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000000130 -0.000000748 2 9 -0.000000287 0.000000641 0.000000413 3 9 -0.000000590 0.000001456 0.000000675 4 8 0.000000094 0.000000896 -0.000000781 5 1 0.000000119 0.000001238 -0.000000991 6 7 -0.000000567 0.000002686 -0.000000265 7 7 -0.000000078 0.000002059 -0.000000731 8 7 -0.000000217 0.000001840 -0.000000392 9 7 0.000000203 -0.000000601 -0.000000163 10 7 0.000000391 -0.000003619 0.000000845 11 6 -0.000000293 0.000002584 -0.000000817 12 6 -0.000000443 0.000002340 -0.000000146 13 6 -0.000000066 0.000001297 -0.000000382 14 6 0.000000019 0.000001024 -0.000000357 15 6 -0.000000323 0.000000849 0.000000043 16 6 -0.000000102 0.000000688 0.000000115 17 6 -0.000000394 0.000000862 0.000000452 18 6 -0.000000719 0.000000457 0.000000976 19 6 -0.000000519 0.000001046 0.000001011 20 6 -0.000000514 0.000000915 0.000000625 21 6 -0.000000091 0.000000334 0.000000036 22 6 0.000000165 -0.000000139 -0.000000301 23 6 0.000000456 -0.000001015 -0.000000652 24 6 0.000000309 -0.000001087 -0.000000223 25 6 0.000000382 -0.000001603 0.000000039 26 6 0.000000515 -0.000002078 -0.000000144 27 6 0.000000608 -0.000002645 -0.000000081 28 6 0.000000391 -0.000002655 0.000000480 29 6 0.000000197 -0.000002209 0.000000689 30 6 0.000000214 -0.000001600 0.000000511 31 6 0.000000447 -0.000003170 0.000000730 32 1 -0.000000262 0.000002782 -0.000000921 33 1 -0.000000585 0.000002312 0.000000129 34 1 -0.000000025 0.000000632 -0.000000288 35 1 -0.000000639 0.000000477 0.000001271 36 1 -0.000000170 0.000000317 0.000000135 37 1 0.000000648 -0.000001208 -0.000000911 38 1 0.000000704 -0.000002035 -0.000000637 39 1 0.000000740 -0.000002942 -0.000000226 40 1 0.000000037 -0.000002226 0.000001083 41 1 0.000000008 -0.000001314 0.000000675 42 1 -0.000000257 0.000001271 -0.000000063 43 1 0.000000012 0.000001274 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000053 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.27D-12 DEPred=-4.56D-12 R= 4.98D-01 Trust test= 4.98D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00078 0.00221 0.00456 0.00962 0.01095 Eigenvalues --- 0.01309 0.01581 0.01657 0.01703 0.01816 Eigenvalues --- 0.01880 0.01924 0.01978 0.02059 0.02079 Eigenvalues --- 0.02126 0.02146 0.02155 0.02184 0.02198 Eigenvalues --- 0.02210 0.02267 0.02277 0.02394 0.02487 Eigenvalues --- 0.02506 0.02555 0.02599 0.02637 0.03001 Eigenvalues --- 0.03283 0.03592 0.04437 0.05279 0.05707 Eigenvalues --- 0.05957 0.06399 0.06720 0.07675 0.08157 Eigenvalues --- 0.08473 0.09169 0.10387 0.11168 0.12925 Eigenvalues --- 0.13835 0.15380 0.15754 0.15894 0.15990 Eigenvalues --- 0.16005 0.16014 0.16026 0.16092 0.16202 Eigenvalues --- 0.16774 0.17298 0.18501 0.20915 0.21056 Eigenvalues --- 0.22021 0.22650 0.22916 0.23109 0.23872 Eigenvalues --- 0.23969 0.24312 0.24610 0.24906 0.25004 Eigenvalues --- 0.25274 0.25963 0.26422 0.27484 0.28731 Eigenvalues --- 0.30044 0.30980 0.31404 0.32049 0.33119 Eigenvalues --- 0.33416 0.34403 0.34858 0.34927 0.35087 Eigenvalues --- 0.35175 0.35280 0.35354 0.35411 0.35447 Eigenvalues --- 0.35476 0.35556 0.35734 0.35869 0.36085 Eigenvalues --- 0.36348 0.37428 0.39270 0.40593 0.42530 Eigenvalues --- 0.42749 0.44630 0.45316 0.45846 0.46506 Eigenvalues --- 0.46871 0.47907 0.49235 0.49657 0.50590 Eigenvalues --- 0.51408 0.52149 0.52453 0.52853 0.54236 Eigenvalues --- 0.55729 0.56299 0.58491 0.59113 0.62512 Eigenvalues --- 0.64937 0.70896 1.30306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.77577440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14114 0.85886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29556 -0.00000 -0.00000 0.00000 -0.00000 3.29556 R2 3.23976 0.00000 0.00000 -0.00000 0.00000 3.23976 R3 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R4 2.55055 -0.00000 0.00000 -0.00000 0.00000 2.55055 R5 1.84802 0.00000 0.00000 0.00000 0.00000 1.84802 R6 2.60708 0.00000 -0.00000 0.00000 0.00000 2.60708 R7 2.56044 -0.00000 -0.00000 -0.00000 -0.00000 2.56044 R8 2.49729 0.00000 0.00000 0.00000 0.00000 2.49729 R9 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R10 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R11 2.53511 -0.00000 0.00000 -0.00000 -0.00000 2.53511 R12 2.74884 -0.00000 -0.00000 0.00000 0.00000 2.74884 R13 2.45717 -0.00000 -0.00000 0.00000 -0.00000 2.45717 R14 2.60344 0.00000 0.00000 0.00000 0.00000 2.60344 R15 2.18807 -0.00000 -0.00000 -0.00000 -0.00000 2.18807 R16 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R17 2.04155 0.00000 -0.00000 0.00000 -0.00000 2.04155 R18 2.86563 -0.00000 0.00000 0.00000 0.00000 2.86563 R19 2.05452 -0.00000 -0.00000 0.00000 -0.00000 2.05452 R20 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R21 2.94316 -0.00000 0.00000 -0.00000 -0.00000 2.94316 R22 2.78007 0.00000 -0.00000 0.00000 -0.00000 2.78007 R23 2.80305 -0.00000 -0.00000 0.00000 -0.00000 2.80305 R24 2.78444 -0.00000 -0.00000 0.00000 -0.00000 2.78444 R25 2.97792 0.00000 0.00000 0.00000 0.00000 2.97792 R26 2.54413 0.00000 0.00000 -0.00000 0.00000 2.54413 R27 2.04647 -0.00000 -0.00000 0.00000 0.00000 2.04647 R28 2.74906 -0.00000 -0.00000 0.00000 -0.00000 2.74906 R29 2.53996 0.00000 0.00000 -0.00000 0.00000 2.53996 R30 2.05675 -0.00000 0.00000 -0.00000 0.00000 2.05675 R31 2.51499 0.00000 0.00000 -0.00000 0.00000 2.51499 R32 2.79236 -0.00000 0.00000 -0.00000 -0.00000 2.79236 R33 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R34 2.58530 0.00000 0.00000 -0.00000 0.00000 2.58530 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78755 0.00000 0.00000 0.00000 0.00000 2.78755 R37 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R38 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R39 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R40 2.04960 0.00000 0.00000 -0.00000 0.00000 2.04960 R41 2.64567 0.00000 0.00000 0.00000 0.00000 2.64567 R42 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R43 2.64355 0.00000 -0.00000 0.00000 -0.00000 2.64355 R44 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 A1 1.55320 0.00000 0.00000 0.00000 0.00000 1.55320 A2 1.87048 0.00000 0.00000 -0.00000 -0.00000 1.87048 A3 1.79457 0.00000 0.00000 0.00000 0.00000 1.79457 A4 1.79452 0.00000 0.00000 0.00000 0.00000 1.79452 A5 1.91161 -0.00000 -0.00000 -0.00000 -0.00000 1.91161 A6 2.09697 0.00000 -0.00000 0.00000 0.00000 2.09697 A7 2.27459 0.00000 0.00000 -0.00000 0.00000 2.27459 A8 1.94968 0.00000 0.00000 0.00000 0.00000 1.94968 A9 1.99928 -0.00000 -0.00000 -0.00000 -0.00000 1.99928 A10 2.15903 0.00000 0.00000 0.00000 0.00000 2.15903 A11 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A12 1.92478 -0.00000 -0.00000 0.00000 -0.00000 1.92478 A13 2.21650 -0.00000 -0.00000 -0.00000 -0.00000 2.21650 A14 2.14188 0.00000 0.00000 0.00000 0.00000 2.14188 A15 1.92538 -0.00000 -0.00000 0.00000 -0.00000 1.92538 A16 1.88750 0.00000 0.00000 -0.00000 -0.00000 1.88750 A17 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A18 1.96164 0.00000 0.00000 -0.00000 0.00000 1.96164 A19 1.87389 0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A21 1.97901 -0.00000 -0.00000 0.00000 -0.00000 1.97901 A22 2.00841 0.00000 -0.00000 0.00000 -0.00000 2.00841 A23 2.00107 -0.00000 0.00000 -0.00000 -0.00000 2.00107 A24 2.11827 -0.00000 0.00000 0.00000 0.00000 2.11827 A25 2.10671 0.00000 0.00000 -0.00000 0.00000 2.10671 A26 2.03448 -0.00000 -0.00000 0.00000 -0.00000 2.03448 A27 2.14689 -0.00000 -0.00000 0.00000 0.00000 2.14689 A28 1.94534 0.00000 0.00000 -0.00000 0.00000 1.94534 A29 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A30 2.10617 -0.00000 -0.00000 -0.00000 -0.00000 2.10617 A31 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A32 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A33 2.09752 -0.00000 -0.00000 0.00000 0.00000 2.09752 A34 2.11069 -0.00000 -0.00000 0.00000 -0.00000 2.11069 A35 2.07450 -0.00000 0.00000 -0.00000 0.00000 2.07450 A36 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A37 2.01150 0.00000 0.00000 -0.00000 0.00000 2.01150 A38 2.06742 0.00000 -0.00000 0.00000 -0.00000 2.06742 A39 2.18318 -0.00000 -0.00000 0.00000 -0.00000 2.18318 A40 2.16277 -0.00000 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2.11680 A59 2.08720 -0.00000 -0.00000 0.00000 -0.00000 2.08720 A60 2.07918 0.00000 -0.00000 -0.00000 -0.00000 2.07918 A61 2.10664 -0.00000 0.00000 0.00000 0.00000 2.10664 A62 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A63 2.07624 0.00000 -0.00000 -0.00000 -0.00000 2.07624 A64 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A65 2.10294 -0.00000 0.00000 -0.00000 0.00000 2.10294 A66 2.09280 0.00000 -0.00000 0.00000 -0.00000 2.09280 A67 2.09927 0.00000 -0.00000 -0.00000 -0.00000 2.09927 A68 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A69 2.09282 -0.00000 -0.00000 0.00000 -0.00000 2.09282 A70 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A71 2.09231 0.00000 -0.00000 -0.00000 -0.00000 2.09231 A72 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A73 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A74 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A75 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A76 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 A77 3.14162 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-0.00000 0.00000 -3.13753 D19 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 D20 -0.83899 0.00000 -0.00000 0.00000 0.00000 -0.83899 D21 -2.99076 0.00000 -0.00000 0.00000 0.00000 -2.99076 D22 1.21509 0.00000 -0.00000 0.00001 0.00000 1.21509 D23 2.29444 -0.00000 -0.00001 0.00001 0.00000 2.29444 D24 0.14266 -0.00000 -0.00001 0.00001 0.00000 0.14266 D25 -1.93467 -0.00000 -0.00001 0.00001 0.00000 -1.93467 D26 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D27 -3.13547 -0.00000 -0.00000 -0.00000 -0.00000 -3.13547 D28 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00324 D29 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13756 D30 1.20094 0.00000 0.00000 -0.00000 0.00000 1.20094 D31 -1.30458 0.00000 0.00001 -0.00000 0.00000 -1.30457 D32 -2.60806 0.00000 0.00001 -0.00000 0.00000 -2.60805 D33 -2.97425 -0.00000 0.00000 -0.00000 0.00000 -2.97425 D34 0.80342 0.00000 0.00001 -0.00000 0.00000 0.80342 D35 -0.50006 -0.00000 0.00001 -0.00000 0.00000 -0.50006 D36 -0.87132 0.00000 0.00000 -0.00000 0.00000 -0.87132 D37 2.90635 0.00000 0.00001 -0.00000 0.00000 2.90635 D38 1.60287 0.00000 0.00001 -0.00000 0.00000 1.60287 D39 -0.04205 -0.00000 -0.00000 0.00000 0.00000 -0.04205 D40 -2.56143 0.00000 0.00000 -0.00000 -0.00000 -2.56143 D41 2.45359 -0.00000 -0.00000 0.00000 -0.00000 2.45359 D42 -0.06579 -0.00000 -0.00000 0.00000 -0.00000 -0.06579 D43 0.07381 0.00000 0.00000 -0.00000 -0.00000 0.07381 D44 2.66576 0.00000 0.00000 -0.00000 0.00000 2.66576 D45 -2.39257 -0.00000 -0.00000 -0.00000 -0.00000 -2.39257 D46 0.19938 0.00000 0.00000 0.00000 0.00000 0.19938 D47 -2.88045 0.00000 0.00001 -0.00001 0.00000 -2.88044 D48 0.27583 0.00000 0.00001 -0.00001 0.00000 0.27583 D49 -0.29177 0.00000 0.00001 -0.00001 0.00000 -0.29177 D50 2.86451 0.00000 0.00001 -0.00000 0.00000 2.86451 D51 2.28488 0.00000 0.00001 -0.00001 0.00000 2.28489 D52 -0.84203 0.00000 0.00001 -0.00001 0.00000 -0.84203 D53 0.08209 -0.00000 -0.00001 0.00001 -0.00000 0.08208 D54 3.07671 -0.00000 -0.00001 0.00001 -0.00000 3.07671 D55 -2.46497 -0.00000 -0.00001 0.00001 -0.00000 -2.46497 D56 0.52966 -0.00000 -0.00001 0.00001 -0.00000 0.52965 D57 1.25232 -0.00000 -0.00002 0.00001 -0.00000 1.25232 D58 -2.03623 -0.00000 -0.00001 0.00001 -0.00000 -2.03624 D59 -0.19978 0.00000 -0.00000 0.00000 -0.00000 -0.19978 D60 -2.55438 0.00000 -0.00000 0.00000 0.00000 -2.55438 D61 2.32393 0.00000 0.00000 -0.00000 -0.00000 2.32393 D62 -0.03066 0.00000 0.00000 -0.00000 0.00000 -0.03066 D63 3.13572 -0.00000 -0.00000 0.00000 0.00000 3.13572 D64 -0.20761 -0.00000 -0.00000 0.00000 -0.00000 -0.20761 D65 -0.02066 -0.00000 -0.00000 0.00000 -0.00000 -0.02066 D66 2.91919 0.00000 -0.00000 0.00000 -0.00000 2.91919 D67 -2.82812 -0.00000 -0.00000 0.00000 -0.00000 -2.82812 D68 0.52135 -0.00000 -0.00000 0.00000 -0.00000 0.52135 D69 0.51100 -0.00000 -0.00000 0.00000 -0.00000 0.51100 D70 -2.42272 -0.00000 -0.00000 0.00000 -0.00000 -2.42272 D71 -0.27566 0.00000 0.00000 -0.00000 0.00000 -0.27566 D72 2.64233 0.00000 0.00000 -0.00000 0.00000 2.64233 D73 2.73401 0.00000 0.00001 -0.00001 0.00000 2.73401 D74 -0.25440 -0.00000 0.00000 -0.00000 0.00000 -0.25440 D75 -0.12952 0.00000 0.00001 0.00000 0.00001 -0.12951 D76 2.99914 0.00000 0.00001 0.00000 0.00001 2.99915 D77 1.18852 0.00000 0.00001 0.00000 0.00001 1.18853 D78 -1.96601 0.00000 0.00001 0.00000 0.00001 -1.96600 D79 -2.74433 0.00000 0.00001 0.00000 0.00001 -2.74432 D80 0.38433 0.00000 0.00001 0.00000 0.00001 0.38434 D81 0.01034 -0.00000 -0.00000 -0.00000 -0.00000 0.01034 D82 -3.13917 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D83 -3.12632 0.00000 -0.00000 -0.00000 -0.00000 -3.12632 D84 0.00735 -0.00000 -0.00000 -0.00000 -0.00000 0.00735 D85 -3.01463 -0.00000 -0.00001 -0.00001 -0.00001 -3.01465 D86 0.12781 -0.00000 -0.00001 -0.00001 -0.00001 0.12780 D87 0.13521 -0.00000 -0.00001 -0.00001 -0.00001 0.13520 D88 -3.00553 0.00000 -0.00001 -0.00001 -0.00001 -3.00554 D89 -3.13349 0.00000 0.00000 -0.00000 0.00000 -3.13349 D90 0.01733 0.00000 0.00000 -0.00000 -0.00000 0.01732 D91 0.00725 0.00000 -0.00000 -0.00000 -0.00000 0.00725 D92 -3.12512 -0.00000 -0.00000 -0.00000 -0.00000 -3.12512 D93 3.13502 -0.00000 -0.00000 0.00000 -0.00000 3.13501 D94 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D95 -0.00574 -0.00000 -0.00000 0.00000 0.00000 -0.00574 D96 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D97 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D98 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D99 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D100 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D101 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D102 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D103 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D104 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D105 0.00283 0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D107 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D108 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D109 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D110 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D111 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D112 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.026780D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7439 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7144 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3411 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3497 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3796 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3549 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3215 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.321 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3415 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4546 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3003 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3777 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1579 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0803 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0872 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0935 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5575 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4711 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4833 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4735 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5758 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3463 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0829 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4547 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3441 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0884 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3309 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4777 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0855 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3681 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4751 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4012 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4006 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3857 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0846 -DE/DX = 0.0 ! ! R41 R(27,28) 1.4 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3989 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4382 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3869 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0834 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9917 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1708 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8211 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8186 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.527 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.1474 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.3243 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7087 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5502 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7036 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7462 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2816 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9964 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7209 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.3159 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1459 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0642 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3939 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3662 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5124 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.389 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.0734 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.6529 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3682 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7057 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.567 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.0077 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.4599 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9985 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6744 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3585 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.457 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1792 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.9336 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8599 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2083 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.2507 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4546 -DE/DX = 0.0 ! ! A39 A(19,18,35) 125.087 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.9178 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.1677 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.2108 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.0572 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.1007 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.4967 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.15 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.9596 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.5811 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1922 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6263 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1779 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7124 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3925 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8945 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3906 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0773 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5306 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.284 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5875 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1285 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7015 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3368 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9596 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6013 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4898 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9083 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.2793 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8108 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9098 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6347 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.8804 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.4848 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6534 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0319 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.3146 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9885 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0017 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5447 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.8424 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.616 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.1293 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -51.051 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 94.8939 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 164.7904 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4081 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5796 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3487 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.2726 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0558 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5656 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2932 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6948 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.1964 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.4441 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.767 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.1265 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.0705 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.358 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.6197 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 131.4615 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 8.174 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -110.8483 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3098 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.6495 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1859 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7688 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.8088 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.7466 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.4305 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -170.4118 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.0328 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.6511 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -49.923 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.5216 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 91.8376 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4093 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.7594 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.5804 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.7697 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2291 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.7368 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.0841 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.4236 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.0373 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.8039 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.717 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.1243 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.9143 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.2445 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 4.7031 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.2827 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -141.2327 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.3469 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 71.7527 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.6677 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.4467 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.355 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.1514 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.7569 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.6636 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.8953 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.1837 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.2574 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.0396 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.8709 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.278 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -138.8115 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.7941 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 151.3943 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.6475 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.5763 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -7.4205 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 171.8384 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 68.0975 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -112.6435 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -157.2379 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.021 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.5926 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.8611 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.1251 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.4212 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -172.7266 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 7.3223 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 7.7462 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -172.2048 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.5358 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.9926 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.4155 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.0561 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6231 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2972 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.329 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7506 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2145 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9568 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.2643 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.4781 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0771 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9312 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.6668 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1873 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.162 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9139 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.984 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0599 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0437 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.963 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.88 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606806 5.318288 7.278264 2 9 0 -1.117596 7.949372 3.830009 3 9 0 3.886683 9.618558 3.858084 4 8 0 3.104089 5.630776 4.900759 5 1 0 3.259499 5.388349 3.966187 6 7 0 5.281283 7.428684 0.957497 7 7 0 4.376846 6.028871 2.470989 8 7 0 4.959894 7.077843 3.090276 9 7 0 2.045520 7.545530 8.477217 10 7 0 -0.362043 9.394102 15.463729 11 6 0 4.592492 6.285981 1.193340 12 6 0 5.490430 7.901352 2.173735 13 6 0 4.932930 7.176726 4.541282 14 6 0 3.528679 6.933779 5.059552 15 6 0 2.414493 8.012840 4.918578 16 6 0 1.056026 7.523332 4.579221 17 6 0 0.112335 8.380440 4.146410 18 6 0 0.347001 9.811572 4.260684 19 6 0 1.636139 10.187597 4.203203 20 6 0 2.660892 9.352328 4.356306 21 6 0 3.059334 7.586279 6.291720 22 6 0 2.276055 6.926769 7.357077 23 6 0 0.975906 5.536126 8.857408 24 6 0 1.308873 6.770032 9.345528 25 6 0 0.949581 7.317672 10.667247 26 6 0 0.334628 6.521066 11.642174 27 6 0 -0.006388 7.050527 12.876482 28 6 0 0.270976 8.394676 13.152912 29 6 0 0.890070 9.199493 12.190655 30 6 0 1.225439 8.659664 10.957979 31 6 0 -0.079674 8.948461 14.433026 32 1 0 4.240192 5.626609 0.413507 33 1 0 6.002639 8.815455 2.436789 34 1 0 0.824399 6.471846 4.695375 35 1 0 -0.477021 10.448597 4.576554 36 1 0 3.686035 8.378504 6.689132 37 1 0 0.399283 4.753546 9.328238 38 1 0 0.125920 5.475448 11.443471 39 1 0 -0.481445 6.430878 13.628544 40 1 0 1.103138 10.239266 12.412118 41 1 0 1.704689 9.273138 10.204435 42 1 0 5.314105 8.155717 4.821088 43 1 0 5.575871 6.399909 4.964217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.122053 0.000000 3 F 5.948764 5.275394 0.000000 4 O 2.827019 4.934067 4.195478 0.000000 5 H 3.702183 5.073100 4.277816 0.977930 0.000000 6 N 7.609708 7.033356 3.892796 4.849944 4.159662 7 N 5.593563 5.976969 3.879452 2.771673 1.973411 8 N 5.646103 6.184065 2.862961 2.969152 2.552048 9 N 2.567210 5.636038 5.387366 4.192602 5.145539 10 N 9.353633 11.747405 12.360949 11.736824 12.702563 11 C 6.846682 6.505690 4.324939 4.048406 3.204885 12 C 6.914548 6.812603 2.890992 4.276306 3.808558 13 C 4.691265 6.140990 2.742980 2.421537 2.515829 14 C 3.350536 4.912340 2.963061 1.379605 1.912134 15 C 3.671660 3.696575 2.422875 2.479937 2.917025 16 C 3.528514 2.338260 3.594806 2.807084 3.128779 17 C 4.628037 1.341141 3.982683 4.132831 4.346232 18 C 5.557203 2.407969 3.567729 5.048791 5.304176 19 C 5.759083 3.568190 2.346883 4.837983 5.071908 20 C 5.091406 4.064756 1.349692 3.787189 4.027859 21 C 2.868256 4.861954 3.276774 2.400161 3.206099 22 C 1.743937 5.000279 4.699234 2.898058 3.851238 23 C 1.714405 5.956614 7.080404 4.493684 5.400063 24 C 2.543601 6.139995 6.698601 4.927137 5.886536 25 C 3.989321 7.170780 7.764364 6.382783 7.345898 26 C 4.702002 8.073347 9.099649 7.342289 8.292087 27 C 6.078082 9.158677 10.152945 8.677726 9.634429 28 C 6.764620 9.436257 10.048137 9.152252 10.117569 29 C 6.301511 8.688724 8.864934 8.413098 9.369146 30 C 4.985031 7.536728 7.642657 7.028044 7.982735 31 C 8.198352 10.700440 11.314169 10.583360 11.548991 32 H 7.358987 6.765620 5.284480 4.628842 3.693245 33 H 7.415754 7.306772 2.672513 4.961343 4.648541 34 H 2.934991 2.589070 4.469948 2.438559 2.763222 35 H 6.161302 2.685850 4.499675 6.011727 6.319829 36 H 3.746358 5.606569 3.097229 3.329707 4.066619 37 H 2.445289 6.537947 8.108816 5.261946 6.110270 38 H 4.423422 8.101323 9.425858 7.190320 8.107816 39 H 6.776776 9.935884 11.167083 9.469449 10.413581 40 H 7.129247 9.155756 9.016923 9.036731 9.975723 41 H 4.920660 7.095841 6.719865 6.584384 7.511642 42 H 5.275679 6.510883 2.259384 3.356463 3.551139 43 H 4.719979 6.963459 3.799551 2.589459 2.717517 6 7 8 9 10 6 N 0.000000 7 N 2.251253 0.000000 8 N 2.185206 1.350483 0.000000 9 N 8.187185 6.618921 6.142592 0.000000 10 N 15.688873 14.233522 13.667128 7.617409 0.000000 11 C 1.354926 1.320982 2.088156 7.818465 15.422445 12 C 1.321511 2.198775 1.341523 7.192211 14.598071 13 C 3.609480 2.431648 1.454621 4.895379 12.339098 14 C 4.488140 2.870349 2.438683 3.775505 11.377074 15 C 4.924417 3.711826 3.270470 3.608106 10.991689 16 C 5.565845 4.207838 4.201857 4.021687 11.134775 17 C 6.147603 5.150046 5.129426 4.815617 11.372522 18 C 6.398151 5.809604 5.488344 5.079278 11.233220 19 C 5.606539 5.273238 4.685779 5.041360 11.463935 20 C 4.703058 4.188590 3.472971 4.541487 11.511504 21 C 5.780642 4.331206 3.757643 2.409539 9.954888 22 C 7.087872 5.393830 5.042955 1.300279 8.874971 23 C 9.193837 7.252279 7.176968 2.307883 7.766438 24 C 9.304457 7.564461 7.249337 1.377683 6.863678 25 C 10.632742 8.976960 8.576166 2.459519 5.388706 26 C 11.809127 10.034561 9.738483 3.740806 4.831560 27 C 13.044718 11.337143 10.974267 4.879435 3.508943 28 C 13.219851 11.685833 11.179295 5.072689 2.596043 29 C 12.190256 10.801961 10.192240 4.226142 3.509796 30 C 10.861621 9.427695 8.851500 2.840423 4.833351 31 C 14.582162 13.094843 12.552069 6.477370 1.157876 32 H 2.151109 2.100886 3.128761 8.574513 16.182823 33 H 2.152160 3.226364 2.129239 7.332003 14.510175 34 H 5.895005 4.214736 4.477264 4.116584 11.220725 35 H 7.441473 6.894013 6.567424 5.477790 10.938727 36 H 6.024833 4.877574 4.033137 2.565616 9.716580 37 H 10.052840 8.029279 8.069306 3.351046 7.730371 38 H 11.846879 9.943947 9.783191 4.094968 5.635285 39 H 13.955647 12.176027 11.877787 5.845013 3.487529 40 H 12.512578 11.281429 10.571939 4.860838 3.489038 41 H 10.084637 8.801812 8.125696 2.466592 5.652095 42 H 3.931538 3.305283 2.069538 4.941989 12.125100 43 H 4.147164 2.791329 2.085828 5.110479 12.428345 11 12 13 14 15 11 C 0.000000 12 C 2.092101 0.000000 13 C 3.481097 2.537946 0.000000 14 C 4.061887 3.621133 1.516426 0.000000 15 C 4.647916 4.124074 2.680291 1.557452 0.000000 16 C 5.049932 5.058972 3.892552 2.586949 1.483312 17 C 5.760138 5.748468 4.984274 3.820741 2.455872 18 C 6.313683 5.870193 5.296404 4.363824 2.818295 19 C 5.746469 4.919473 4.477552 3.860359 2.418091 20 C 4.810189 3.856843 3.151130 2.664017 1.473462 21 C 5.480404 4.792421 2.596561 1.471149 1.575846 22 C 6.615749 6.176492 3.879454 2.616818 2.673011 23 C 8.507639 8.405160 6.081000 4.784747 4.870116 24 C 8.801967 8.378540 6.031581 4.829487 4.729149 25 C 10.202455 9.648821 7.308515 6.184284 5.972974 26 C 11.285513 10.869169 8.485101 7.328248 7.194301 27 C 12.578952 12.061829 9.689600 8.579903 8.373467 28 C 12.890052 12.166692 9.867998 8.845865 8.517319 29 C 11.964005 11.098972 8.885337 7.934000 7.524301 30 C 10.598093 9.794290 7.557684 6.563157 6.189231 31 C 14.290109 13.506025 11.229953 10.244080 9.880333 32 H 1.080290 3.136232 4.463325 4.878594 5.415066 33 H 3.151653 1.080343 2.873778 4.066948 4.436019 34 H 5.147555 5.493087 4.171406 2.767515 2.225508 35 H 7.380615 6.918994 6.322496 5.350969 3.796149 36 H 5.950129 4.885931 2.759036 2.183466 2.210292 37 H 9.279435 9.328203 7.024294 5.724353 5.842017 38 H 11.210370 10.981392 8.581486 7.379696 7.365470 39 H 13.431311 13.001471 10.604248 9.474262 9.314106 40 H 12.396170 11.381505 9.273431 8.418416 7.926523 41 H 9.922819 8.983640 6.847466 5.938802 5.480188 42 H 4.144538 2.665384 1.087203 2.176636 2.904766 43 H 3.898657 3.169924 1.093477 2.117805 3.549357 16 17 18 19 20 16 C 0.000000 17 C 1.346296 0.000000 18 C 2.416656 1.454739 0.000000 19 C 2.752495 2.364534 1.344090 0.000000 20 C 2.443463 2.735647 2.360962 1.330877 0.000000 21 C 2.636258 3.730663 4.053861 3.626878 2.650190 22 C 3.092061 4.135604 4.650912 4.581420 3.877635 23 C 4.717870 5.570403 6.309108 6.613148 6.136978 24 C 4.832089 5.572786 6.002650 6.183071 5.778282 25 C 6.092429 6.659713 6.901209 7.105751 6.848093 26 C 7.170095 7.726135 8.081706 8.394979 8.155453 27 C 8.378354 8.831586 9.054293 9.368291 9.219873 28 C 8.653538 9.007910 9.004726 9.229059 9.165646 29 C 7.795575 8.123152 7.972077 8.082844 8.033442 30 C 6.481397 6.907563 6.852175 6.937597 6.791346 31 C 10.020893 10.304076 10.217806 10.446471 10.450555 32 H 5.575809 6.209457 6.889966 6.476534 5.649853 33 H 5.543336 6.148799 6.025371 4.906049 3.891022 34 H 1.082944 2.109770 3.401564 3.835096 3.432907 35 H 3.302638 2.193088 1.088387 2.161703 3.331188 36 H 3.478504 4.385974 4.370377 3.695231 2.727879 37 H 5.536804 6.331512 7.160061 7.571309 7.140292 38 H 7.223355 7.854060 8.393049 8.769640 8.466651 39 H 9.243783 9.698672 9.993609 10.365045 10.216827 40 H 8.290525 8.529880 8.197594 8.226363 8.252840 41 H 5.926688 6.327098 6.120572 6.070892 5.926315 42 H 4.311571 5.250153 5.265742 4.247088 2.947446 43 H 4.673254 5.868691 6.282952 5.517899 4.193261 21 22 23 24 25 21 C 0.000000 22 C 1.477655 0.000000 23 C 3.889288 2.423896 0.000000 24 C 3.613325 2.216743 1.368084 0.000000 25 C 4.865023 3.587418 2.539708 1.475107 0.000000 26 C 6.098038 4.721842 3.022625 2.507134 1.401153 27 C 7.283184 5.974002 4.405822 3.778389 2.421975 28 C 7.450128 6.306092 5.207647 4.267654 2.792664 29 C 6.488883 5.518125 4.953601 3.764628 2.421892 30 C 5.127309 4.131974 3.772420 2.485491 1.400559 31 C 8.831182 7.726950 6.621615 5.705808 4.230831 32 H 6.307783 7.332218 9.053354 9.470008 10.900780 33 H 5.003440 6.454750 8.788993 8.599179 9.773290 34 H 2.963987 3.065766 4.268612 4.684822 6.032773 35 H 4.862146 5.264409 6.676008 6.282067 6.995315 36 H 1.085500 2.131133 4.486127 3.910822 4.943577 37 H 4.931601 3.482908 1.080095 2.212209 2.944574 38 H 6.292937 4.840251 2.722843 2.734353 2.162113 39 H 8.228065 6.868844 5.068352 4.654513 3.406394 40 H 6.951569 6.156445 5.896752 4.634855 3.406445 41 H 4.471006 3.733545 4.038672 2.675805 2.146679 42 H 2.751547 4.143826 6.478743 6.199400 7.343634 43 H 3.082644 4.110005 6.087917 6.127002 7.400635 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407654 1.400029 0.000000 29 C 2.789860 2.427355 1.398909 0.000000 30 C 2.415630 2.790587 2.408101 1.386859 0.000000 31 C 3.721928 2.455678 1.438167 2.455942 3.723262 32 H 11.922099 13.243366 13.627521 12.755000 11.378666 33 H 11.051230 12.174177 12.159947 11.019245 9.770189 34 H 6.964217 8.243518 8.691000 7.976440 6.645870 35 H 8.124485 8.980934 8.850537 7.836053 6.842604 36 H 6.262159 7.326719 7.310496 6.225609 4.935244 37 H 2.912492 4.246260 5.282274 5.310438 4.312348 38 H 1.084601 2.133519 3.386019 3.874367 3.403510 39 H 2.149366 1.084086 2.156123 3.407904 3.874643 40 H 3.874072 3.408041 2.154944 1.084238 2.150494 41 H 3.393827 3.873967 3.394222 2.148045 1.083448 42 H 8.602005 9.716916 9.742153 8.658641 7.391385 43 H 8.490018 9.705094 9.958701 9.056258 7.743250 31 32 33 34 35 31 C 0.000000 32 H 15.041372 0.000000 33 H 13.450722 4.167569 0.000000 34 H 10.088252 5.542243 6.116199 0.000000 35 H 9.977892 7.926830 7.016534 4.185972 0.000000 36 H 8.629792 6.874844 4.862098 3.974843 5.106790 37 H 6.624619 9.746140 9.766718 4.959506 7.468602 38 H 4.587105 11.773283 11.261074 6.856929 8.500017 39 H 2.673357 14.056241 13.152374 9.028202 9.903566 40 H 2.673816 13.231946 11.204443 8.591815 7.996048 41 H 4.601125 10.751197 8.889217 6.242748 6.149358 42 H 11.050368 5.193886 2.567921 4.796737 6.233317 43 H 11.319834 4.805310 3.522057 4.759616 7.292439 36 37 38 39 40 36 H 0.000000 37 H 5.559491 0.000000 38 H 6.611043 2.251683 0.000000 39 H 8.325658 4.699123 2.460952 0.000000 40 H 6.548768 6.332366 4.958548 4.300514 0.000000 41 H 4.133214 4.785240 4.295367 4.958039 2.483773 42 H 2.487937 7.486297 8.829329 10.683386 8.927326 43 H 3.234447 6.967944 8.516884 10.571783 9.498275 41 42 43 41 H 0.000000 42 H 6.577001 0.000000 43 H 7.120490 1.780974 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3267951 0.0637218 0.0618061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97315 -25.28400 -25.27278 -19.67395 -14.86922 Alpha occ. eigenvalues -- -14.80908 -14.77869 -14.77222 -14.76611 -10.66321 Alpha occ. eigenvalues -- -10.66030 -10.64896 -10.64014 -10.63056 -10.62265 Alpha occ. eigenvalues -- -10.61223 -10.61151 -10.60811 -10.60217 -10.60072 Alpha occ. eigenvalues -- -10.59882 -10.59281 -10.58974 -10.58636 -10.57958 Alpha occ. eigenvalues -- -10.57854 -10.57765 -10.57227 -10.56777 -10.54699 Alpha occ. eigenvalues -- -8.31854 -6.23822 -6.23593 -6.23408 -1.38034 Alpha occ. eigenvalues -- -1.37228 -1.22002 -1.19333 -1.09475 -1.02995 Alpha occ. eigenvalues -- -1.02325 -1.01402 -0.98569 -0.96563 -0.95188 Alpha occ. eigenvalues -- -0.90928 -0.90576 -0.86530 -0.86240 -0.85514 Alpha occ. eigenvalues -- -0.84635 -0.81423 -0.74980 -0.73425 -0.72934 Alpha occ. eigenvalues -- -0.71636 -0.70977 -0.70738 -0.69571 -0.66413 Alpha occ. eigenvalues -- -0.65126 -0.64132 -0.63975 -0.63614 -0.61864 Alpha occ. eigenvalues -- -0.61502 -0.59821 -0.59514 -0.57719 -0.57015 Alpha occ. eigenvalues -- -0.56821 -0.56362 -0.55030 -0.54002 -0.53653 Alpha occ. eigenvalues -- -0.53218 -0.52275 -0.51443 -0.50964 -0.50900 Alpha occ. eigenvalues -- -0.50512 -0.49277 -0.49212 -0.47882 -0.47838 Alpha occ. eigenvalues -- -0.47308 -0.46386 -0.45404 -0.44762 -0.44494 Alpha occ. eigenvalues -- -0.44124 -0.43136 -0.42182 -0.42105 -0.40260 Alpha occ. eigenvalues -- -0.40122 -0.39265 -0.36753 -0.36452 -0.35839 Alpha occ. eigenvalues -- -0.35640 -0.34766 -0.34076 -0.33334 -0.32671 Alpha occ. eigenvalues -- -0.30877 -0.28581 -0.26885 Alpha virt. eigenvalues -- -0.06673 -0.03403 0.00082 0.01842 0.03587 Alpha virt. eigenvalues -- 0.04757 0.06410 0.07810 0.07964 0.08630 Alpha virt. eigenvalues -- 0.09545 0.11225 0.12697 0.14092 0.14819 Alpha virt. eigenvalues -- 0.15219 0.15646 0.16577 0.17355 0.17737 Alpha virt. eigenvalues -- 0.18112 0.18976 0.19309 0.20207 0.20536 Alpha virt. eigenvalues -- 0.20619 0.21607 0.22311 0.23014 0.23317 Alpha virt. eigenvalues -- 0.24030 0.24377 0.24808 0.25562 0.27133 Alpha virt. eigenvalues -- 0.27791 0.28475 0.29106 0.29326 0.29635 Alpha virt. eigenvalues -- 0.31145 0.32023 0.33341 0.34206 0.34330 Alpha virt. eigenvalues -- 0.36118 0.36636 0.36953 0.38840 0.39492 Alpha virt. eigenvalues -- 0.40008 0.40775 0.42082 0.43424 0.44136 Alpha virt. eigenvalues -- 0.44917 0.46910 0.47615 0.49720 0.51048 Alpha virt. eigenvalues -- 0.51646 0.52658 0.53818 0.54071 0.54215 Alpha virt. eigenvalues -- 0.55096 0.55747 0.56023 0.56708 0.57220 Alpha virt. eigenvalues -- 0.57954 0.58073 0.58539 0.59081 0.59326 Alpha virt. eigenvalues -- 0.60030 0.60353 0.60695 0.61542 0.61927 Alpha virt. eigenvalues -- 0.62403 0.62685 0.63181 0.63677 0.64036 Alpha virt. eigenvalues -- 0.64635 0.64740 0.64920 0.66411 0.66682 Alpha virt. eigenvalues -- 0.67632 0.67960 0.69412 0.69579 0.70052 Alpha virt. eigenvalues -- 0.70184 0.70583 0.71129 0.71729 0.72440 Alpha virt. eigenvalues -- 0.72849 0.73683 0.74723 0.75251 0.75552 Alpha virt. eigenvalues -- 0.76918 0.77442 0.78373 0.78793 0.80195 Alpha virt. eigenvalues -- 0.80692 0.81098 0.82069 0.82455 0.82819 Alpha virt. eigenvalues -- 0.83382 0.83994 0.84279 0.84604 0.86547 Alpha virt. eigenvalues -- 0.87016 0.87258 0.87494 0.88167 0.88795 Alpha virt. eigenvalues -- 0.89069 0.89251 0.89909 0.90308 0.90763 Alpha virt. eigenvalues -- 0.91040 0.91594 0.92053 0.92839 0.93348 Alpha virt. eigenvalues -- 0.94075 0.95296 0.95435 0.95978 0.97314 Alpha virt. eigenvalues -- 0.97798 0.97999 0.98985 1.00215 1.01191 Alpha virt. eigenvalues -- 1.02209 1.02976 1.03770 1.04439 1.04954 Alpha virt. eigenvalues -- 1.05594 1.06929 1.07410 1.08518 1.09137 Alpha virt. eigenvalues -- 1.11505 1.13725 1.14561 1.15298 1.15638 Alpha virt. eigenvalues -- 1.18020 1.18745 1.18910 1.20806 1.21914 Alpha virt. eigenvalues -- 1.23407 1.23959 1.25249 1.26559 1.27550 Alpha virt. eigenvalues -- 1.28413 1.29073 1.29650 1.29970 1.32066 Alpha virt. eigenvalues -- 1.33089 1.34303 1.35975 1.36822 1.37273 Alpha virt. eigenvalues -- 1.38337 1.38866 1.39619 1.40097 1.41060 Alpha virt. eigenvalues -- 1.42202 1.42909 1.43458 1.43717 1.44133 Alpha virt. eigenvalues -- 1.44496 1.45453 1.46784 1.47377 1.48056 Alpha virt. eigenvalues -- 1.48566 1.49271 1.49641 1.51256 1.52562 Alpha virt. eigenvalues -- 1.52676 1.53924 1.55627 1.56663 1.56841 Alpha virt. eigenvalues -- 1.57228 1.57426 1.58070 1.58704 1.60284 Alpha virt. eigenvalues -- 1.62660 1.65247 1.66542 1.68987 1.69699 Alpha virt. eigenvalues -- 1.70322 1.70968 1.71766 1.74979 1.75805 Alpha virt. eigenvalues -- 1.76413 1.77464 1.78899 1.79720 1.81521 Alpha virt. eigenvalues -- 1.82018 1.82587 1.84180 1.84663 1.84787 Alpha virt. eigenvalues -- 1.85942 1.86030 1.86804 1.87363 1.89250 Alpha virt. eigenvalues -- 1.90521 1.91120 1.91468 1.92053 1.93518 Alpha virt. eigenvalues -- 1.94032 1.95779 1.95897 1.96755 1.97093 Alpha virt. eigenvalues -- 1.98117 1.98179 1.98787 1.99998 2.00750 Alpha virt. eigenvalues -- 2.00988 2.01373 2.01738 2.02271 2.03613 Alpha virt. eigenvalues -- 2.04610 2.05125 2.05486 2.06019 2.07138 Alpha virt. eigenvalues -- 2.08070 2.09271 2.10145 2.10653 2.11921 Alpha virt. eigenvalues -- 2.13200 2.14484 2.14893 2.15600 2.15762 Alpha virt. eigenvalues -- 2.18164 2.18890 2.19378 2.20902 2.21988 Alpha virt. eigenvalues -- 2.22635 2.23237 2.24132 2.26400 2.27189 Alpha virt. eigenvalues -- 2.28373 2.29498 2.30625 2.30744 2.31417 Alpha virt. eigenvalues -- 2.32107 2.32662 2.33461 2.33688 2.35303 Alpha virt. eigenvalues -- 2.37136 2.38128 2.39071 2.40325 2.41020 Alpha virt. eigenvalues -- 2.41817 2.41935 2.42694 2.43472 2.44085 Alpha virt. eigenvalues -- 2.45091 2.46583 2.47238 2.47524 2.49252 Alpha virt. eigenvalues -- 2.49997 2.50784 2.51287 2.51812 2.52417 Alpha virt. eigenvalues -- 2.52907 2.55255 2.55827 2.56358 2.58469 Alpha virt. eigenvalues -- 2.58484 2.59859 2.60663 2.60945 2.61471 Alpha virt. eigenvalues -- 2.61838 2.63410 2.64248 2.64267 2.64885 Alpha virt. eigenvalues -- 2.65779 2.66129 2.66773 2.68562 2.69136 Alpha virt. eigenvalues -- 2.69458 2.70442 2.71412 2.72376 2.74936 Alpha virt. eigenvalues -- 2.75484 2.77215 2.78381 2.79194 2.80625 Alpha virt. eigenvalues -- 2.82008 2.84557 2.85542 2.85823 2.86514 Alpha virt. eigenvalues -- 2.87271 2.88575 2.90614 2.91092 2.93198 Alpha virt. eigenvalues -- 2.95729 2.96973 2.97903 3.02937 3.04902 Alpha virt. eigenvalues -- 3.05485 3.06018 3.06157 3.09559 3.12284 Alpha virt. eigenvalues -- 3.12889 3.16710 3.18241 3.19643 3.20127 Alpha virt. eigenvalues -- 3.23963 3.26215 3.26413 3.29363 3.35414 Alpha virt. eigenvalues -- 3.39003 3.39615 3.41431 3.44874 3.46598 Alpha virt. eigenvalues -- 3.49408 3.50872 3.52521 3.56837 3.58565 Alpha virt. eigenvalues -- 3.78161 3.82659 4.00625 4.03279 4.06115 Alpha virt. eigenvalues -- 4.06892 4.08814 4.12765 4.13918 4.16576 Alpha virt. eigenvalues -- 4.16774 4.18624 4.20274 4.23070 4.28929 Alpha virt. eigenvalues -- 4.31905 4.36940 4.38443 4.40761 4.43574 Alpha virt. eigenvalues -- 4.43898 4.44967 4.47865 4.55223 4.64618 Alpha virt. eigenvalues -- 4.70446 4.72874 4.78669 4.91512 5.15026 Alpha virt. eigenvalues -- 5.43857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.277918 -0.000010 0.000000 0.005735 -0.000186 0.000000 2 F -0.000010 9.100277 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118015 0.000014 0.000009 -0.000194 4 O 0.005735 -0.000000 0.000014 8.205002 0.290320 -0.000014 5 H -0.000186 0.000000 0.000009 0.290320 0.314580 0.000240 6 N 0.000000 0.000000 -0.000194 -0.000014 0.000240 6.755173 7 N 0.000017 -0.000000 -0.000053 -0.021019 0.050135 -0.068648 8 N -0.000009 0.000000 -0.005188 -0.003162 -0.005442 -0.081962 9 N -0.087862 0.000000 -0.000000 0.000083 0.000003 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000038 0.000314 -0.000420 0.462290 12 C 0.000000 -0.000000 0.005783 -0.000248 0.000847 0.513848 13 C 0.000414 0.000000 0.001188 -0.048229 -0.006429 0.004757 14 C 0.000470 -0.000013 -0.002923 0.249245 -0.027295 -0.000309 15 C -0.002174 0.002964 -0.063169 -0.056444 -0.003439 -0.000069 16 C 0.001900 -0.043426 0.001487 0.000015 0.000865 -0.000000 17 C 0.000796 0.278470 0.000092 0.000974 -0.000011 0.000000 18 C -0.000002 -0.041620 0.002242 -0.000025 -0.000001 -0.000000 19 C -0.000035 0.003859 -0.039654 -0.000024 -0.000004 0.000002 20 C -0.000188 0.000088 0.260828 0.001257 0.000083 0.000003 21 C -0.071708 0.000001 0.002212 -0.043543 0.006437 0.000003 22 C 0.328052 0.000001 -0.000003 -0.002774 0.000031 0.000000 23 C 0.298789 0.000000 0.000000 0.000393 -0.000002 0.000000 24 C -0.074272 -0.000000 0.000000 0.000009 -0.000000 0.000000 25 C 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-0.000007 -0.000126 0.000014 -0.003942 0.520816 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.497173 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018739 43 1 S 0.000048 2 F -0.000000 3 F 0.000302 4 O 0.000008 5 H 0.000124 6 N -0.000139 7 N 0.000268 8 N -0.042041 9 N -0.000003 10 N 0.000000 11 C 0.000151 12 C 0.000863 13 C 0.387588 14 C -0.040997 15 C 0.005586 16 C -0.000081 17 C -0.000000 18 C 0.000000 19 C 0.000001 20 C 0.000057 21 C -0.003509 22 C -0.000065 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H 0.000002 34 H -0.000008 35 H -0.000000 36 H 0.000552 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018739 43 H 0.510279 Mulliken charges: 1 1 S 0.340969 2 F -0.299824 3 F -0.290323 4 O -0.587353 5 H 0.379464 6 N -0.518425 7 N -0.337336 8 N -0.283471 9 N -0.501703 10 N -0.510333 11 C 0.221716 12 C 0.285258 13 C -0.093521 14 C 0.296446 15 C -0.132102 16 C -0.135843 17 C 0.324489 18 C -0.174498 19 C -0.122157 20 C 0.334932 21 C -0.156228 22 C 0.087032 23 C -0.391037 24 C 0.249876 25 C 0.065803 26 C -0.153880 27 C -0.112114 28 C 0.042767 29 C -0.106268 30 C -0.146434 31 C 0.256858 32 H 0.176057 33 H 0.198413 34 H 0.173102 35 H 0.174240 36 H 0.206168 37 H 0.199338 38 H 0.151538 39 H 0.170064 40 H 0.169502 41 H 0.164615 42 H 0.184449 43 H 0.199755 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340969 2 F -0.299824 3 F -0.290323 4 O -0.207888 6 N -0.518425 7 N -0.337336 8 N -0.283471 9 N -0.501703 10 N -0.510333 11 C 0.397773 12 C 0.483671 13 C 0.290682 14 C 0.296446 15 C -0.132102 16 C 0.037259 17 C 0.324489 18 C -0.000258 19 C -0.122157 20 C 0.334932 21 C 0.049939 22 C 0.087032 23 C -0.191699 24 C 0.249876 25 C 0.065803 26 C -0.002342 27 C 0.057951 28 C 0.042767 29 C 0.063235 30 C 0.018181 31 C 0.256858 Electronic spatial extent (au): = 99975.7655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0505 Y= -4.6655 Z= -2.7187 Tot= 6.2019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.1386 YY= -243.0153 ZZ= -293.4506 XY= 24.4516 XZ= 30.7552 YZ= -67.8037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.3962 YY= -11.4804 ZZ= -61.9158 XY= 24.4516 XZ= 30.7552 YZ= -67.8037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -954.7626 YYY= -4752.6752 ZZZ= -6219.7386 XYY= -173.1964 XXY= -1178.9446 XXZ= -1075.5902 XZZ= -145.8038 YZZ= -2904.0814 YYZ= -2065.8758 XYZ= 289.4808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7368.8798 YYYY= -70633.3917 ZZZZ= -115627.9904 XXXY= -6788.4214 XXXZ= -3857.6429 YYYX= -6549.5321 YYYZ= -37048.6555 ZZZX= -2619.8474 ZZZY= -57784.2268 XXYY= -10501.1648 XXZZ= -12162.6939 YYZZ= -38733.9502 XXYZ= -8127.1560 YYXZ= 980.1967 ZZXY= -271.8611 N-N= 2.865548223083D+03 E-N=-9.836731871254D+03 KE= 1.742176066286D+03 IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Apr 1 09:23:59 2023. Job cpu time: 1 days 12 hours 54 minutes 30.6 seconds. Elapsed time: 0 days 9 hours 14 minutes 20.2 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1